LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (4.99703 2.88503 136.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6627 5.77007 7.06686 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, 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 -454.81272 -454.81272 3372.2474 289.98937 289.98937 9536.7635 -454.81272 0 100 -455.45039 -455.45039 -79.396118 43.760044 -145.39822 -136.55018 -455.45039 0 167 -455.45663 -455.45663 82.870304 95.368328 89.576067 63.666516 -455.45663 0 Loop time of 0.228166 on 1 procs for 167 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 = -454.812722258 -455.456627035 -455.456627035 Force two-norm initial, final = 12.6364 0.180296 Force max component initial, final = 11.7243 0.117528 Final line search alpha, max atom move = 2.27658e-07 2.67562e-08 Iterations, force evaluations = 167 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13192 | 0.13192 | 0.13192 | 0.0 | 57.82 Neigh | 0.072895 | 0.072895 | 0.072895 | 0.0 | 31.95 Comm | 0.0098796 | 0.0098796 | 0.0098796 | 0.0 | 4.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01346 | | | 5.90 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: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 152 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -455.63388 -455.63388 -982.11103 -195.59906 -283.18213 -2467.5519 -455.63388 0 200 -455.85787 -455.85787 94.353604 330.1589 -135.17747 88.079382 -455.85787 0 241 -455.86819 -455.86819 51.545794 46.786182 51.67222 56.178981 -455.86819 0 Loop time of 0.11747 on 1 procs for 74 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 = -455.633877619 -455.868194592 -455.868194592 Force two-norm initial, final = 3.26113 0.122663 Force max component initial, final = 3.03822 0.0692749 Final line search alpha, max atom move = 4.10806e-07 2.84585e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079125 | 0.079125 | 0.079125 | 0.0 | 67.36 Neigh | 0.025618 | 0.025618 | 0.025618 | 0.0 | 21.81 Comm | 0.0044007 | 0.0044007 | 0.0044007 | 0.0 | 3.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008302 | | | 7.07 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 = 58 Dangerous builds = 36 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -455.86819 -455.86819 51.545794 46.786182 51.67222 56.178981 -455.86819 0 270 -455.87326 -455.87326 80.390068 65.940763 70.711044 104.5184 -455.87326 0 Loop time of 0.0458641 on 1 procs for 29 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 = -455.868194592 -455.873259341 -455.873259341 Force two-norm initial, final = 0.122474 0.179546 Force max component initial, final = 0.0690725 0.128508 Final line search alpha, max atom move = 2.38484e-07 3.06471e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035413 | 0.035413 | 0.035413 | 0.0 | 77.21 Neigh | 0.0054018 | 0.0054018 | 0.0054018 | 0.0 | 11.78 Comm | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.003432 | | | 7.48 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 = 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 : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -455.8648 -455.8648 138.11842 -86.116412 291.76438 208.70731 -455.8648 0 287 -455.86526 -455.86526 19.086827 40.092194 -5.5028999 22.671188 -455.86526 0 Loop time of 0.0355442 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 = -455.86480267 -455.865257257 -455.865257257 Force two-norm initial, final = 0.456618 0.0649476 Force max component initial, final = 0.358715 0.0493119 Final line search alpha, max atom move = 1.82204e-06 8.98482e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025122 | 0.025122 | 0.025122 | 0.0 | 70.68 Neigh | 0.0065861 | 0.0065861 | 0.0065861 | 0.0 | 18.53 Comm | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002621 | | | 7.38 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 = 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -455.84341 -455.84341 167.81566 -44.592469 251.12316 296.9163 -455.84341 0 299 -455.84412 -455.84412 46.700603 46.118806 47.815249 46.167753 -455.84412 0 Loop time of 0.0352311 on 1 procs for 12 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 = -455.843414949 -455.844120999 -455.844120999 Force two-norm initial, final = 0.492324 0.110061 Force max component initial, final = 0.365075 0.0587873 Final line search alpha, max atom move = 5.3916e-07 3.16958e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025234 | 0.025234 | 0.025234 | 0.0 | 71.63 Neigh | 0.006247 | 0.006247 | 0.006247 | 0.0 | 17.73 Comm | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002513 | | | 7.13 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 = 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299 -455.81497 -455.81497 237.28098 -12.199723 308.87089 415.17177 -455.81497 0 300 -455.81501 -455.81501 -137.69689 -329.26514 -76.619988 -7.2055543 -455.81501 0 343 -455.8177 -455.8177 19.824133 0.85227462 49.698567 8.921558 -455.8177 0 Loop time of 0.07004 on 1 procs for 44 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 = -455.814971003 -455.817699859 -455.817699859 Force two-norm initial, final = 0.644964 0.073291 Force max component initial, final = 0.510514 0.0611146 Final line search alpha, max atom move = 1.24837e-06 7.62939e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04632 | 0.04632 | 0.04632 | 0.0 | 66.13 Neigh | 0.01655 | 0.01655 | 0.01655 | 0.0 | 23.63 Comm | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 3.57 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 | 0.09 Other | | 0.004589 | | | 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 = 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343 -455.78722 -455.78722 211.26339 -55.764388 288.16119 401.39336 -455.78722 0 396 -455.78942 -455.78942 29.531779 33.983163 29.333648 25.278525 -455.78942 0 Loop time of 0.0781291 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 = -455.787220763 -455.789420975 -455.789420975 Force two-norm initial, final = 0.625011 0.0679836 Force max component initial, final = 0.493637 0.0418085 Final line search alpha, max atom move = 1.37379e-06 5.74359e-08 Iterations, force evaluations = 53 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051621 | 0.051621 | 0.051621 | 0.0 | 66.07 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 24.06 Comm | 0.0027454 | 0.0027454 | 0.0027454 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.004896 | | | 6.27 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: 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -455.76165 -455.76165 199.56398 -23.796894 230.57296 391.91588 -455.76165 0 400 -455.76177 -455.76177 -56.746551 -90.244023 -166.87802 86.882392 -455.76177 0 436 -455.76271 -455.76271 20.652303 -12.587856 50.162697 24.382067 -455.76271 0 Loop time of 0.0618122 on 1 procs for 40 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 = -455.761650789 -455.762707061 -455.762707061 Force two-norm initial, final = 0.568017 0.0749291 Force max component initial, final = 0.482036 0.0617037 Final line search alpha, max atom move = 1.28127e-06 7.90594e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041488 | 0.041488 | 0.041488 | 0.0 | 67.12 Neigh | 0.014117 | 0.014117 | 0.014117 | 0.0 | 22.84 Comm | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.003943 | | | 6.38 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: 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 = 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 -455.74044 -455.74044 157.15881 -63.889383 203.87531 331.49049 -455.74044 0 486 -455.74176 -455.74176 16.985007 12.787419 14.487413 23.68019 -455.74176 0 Loop time of 0.071986 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 = -455.740439804 -455.741756312 -455.741756312 Force two-norm initial, final = 0.490812 0.0447175 Force max component initial, final = 0.407764 0.0291254 Final line search alpha, max atom move = 4.22387e-06 1.23022e-07 Iterations, force evaluations = 50 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048683 | 0.048683 | 0.048683 | 0.0 | 67.63 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 22.18 Comm | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.00471 | | | 6.54 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 = 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 : 486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486 -455.72754 -455.72754 114.48983 -18.556436 114.57302 247.45291 -455.72754 0 500 -455.72773 -455.72773 73.70593 144.07421 50.873224 26.170355 -455.72773 0 541 -455.72798 -455.72798 42.484259 44.137235 48.520482 34.795059 -455.72798 0 Loop time of 0.085942 on 1 procs for 55 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 = -455.727541233 -455.727979483 -455.727979483 Force two-norm initial, final = 0.339196 0.0922459 Force max component initial, final = 0.304418 0.0596928 Final line search alpha, max atom move = 9.6011e-07 5.73116e-08 Iterations, force evaluations = 55 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057098 | 0.057098 | 0.057098 | 0.0 | 66.44 Neigh | 0.019616 | 0.019616 | 0.019616 | 0.0 | 22.82 Comm | 0.003134 | 0.003134 | 0.003134 | 0.0 | 3.65 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 | | 0.006005 | | | 6.99 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: 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 : 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 -455.72242 -455.72242 99.80817 37.551698 93.686664 168.18615 -455.72242 0 552 -455.72251 -455.72251 9.6136481 13.588037 13.065525 2.1873826 -455.72251 0 Loop time of 0.0244401 on 1 procs for 11 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 = -455.722424571 -455.722510822 -455.722510822 Force two-norm initial, final = 0.243525 0.0311962 Force max component initial, final = 0.206914 0.0167185 Final line search alpha, max atom move = 7.04002e-06 1.17699e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017832 | 0.017832 | 0.017832 | 0.0 | 72.96 Neigh | 0.0042467 | 0.0042467 | 0.0042467 | 0.0 | 17.38 Comm | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001535 | | | 6.28 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 = 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 : 552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552 -455.72599 -455.72599 25.417078 33.85256 2.3489297 40.049743 -455.72599 0 553 -455.72599 -455.72599 25.417078 33.85256 2.3489297 40.049743 -455.72599 0 Loop time of 0.0141211 on 1 procs for 1 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 = -455.72599015 -455.72599015 -455.72599015 Force two-norm initial, final = 0.0698237 0.0698237 Force max component initial, final = 0.0492747 0.0492747 Final line search alpha, max atom move = 1.54834e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011865 | 0.011865 | 0.011865 | 0.0 | 84.02 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 5.22 Comm | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.13 Other | | 0.001101 | | | 7.80 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: 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 : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553 -455.73793 -455.73793 -0.72258781 77.379224 -63.007004 -16.539983 -455.73793 0 598 -455.73847 -455.73847 4.4466668 4.6400792 2.890605 5.8093162 -455.73847 0 Loop time of 0.071218 on 1 procs for 45 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 = -455.73793232 -455.738467963 -455.738467963 Force two-norm initial, final = 0.135229 0.0156533 Force max component initial, final = 0.0952026 0.00714755 Final line search alpha, max atom move = 3.05176e-05 2.18126e-07 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047997 | 0.047997 | 0.047997 | 0.0 | 67.39 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 22.65 Comm | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004476 | | | 6.29 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 = 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 : 598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598 -455.75744 -455.75744 -62.963847 62.161214 -113.03245 -138.0203 -455.75744 0 600 -455.75747 -455.75747 -30.029731 -45.119756 -37.437111 -7.5323251 -455.75747 0 610 -455.75773 -455.75773 21.086861 13.430402 35.796914 14.033268 -455.75773 0 Loop time of 0.026448 on 1 procs for 12 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 = -455.757443681 -455.757728231 -455.757728231 Force two-norm initial, final = 0.241375 0.0533691 Force max component initial, final = 0.16981 0.0440441 Final line search alpha, max atom move = 3.15859e-06 1.39117e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020757 | 0.020757 | 0.020757 | 0.0 | 78.48 Neigh | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 11.18 Comm | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 3.11 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.001867 | | | 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: 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 = 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 : 610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610 -455.78165 -455.78165 -85.351786 72.86621 -125.50872 -203.41284 -455.78165 0 624 -455.7822 -455.7822 10.475293 3.0712959 2.6616994 25.692884 -455.7822 0 Loop time of 0.033746 on 1 procs for 14 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 = -455.781651 -455.782198464 -455.782198464 Force two-norm initial, final = 0.318939 0.0429103 Force max component initial, final = 0.250251 0.0316122 Final line search alpha, max atom move = 3.61315e-06 1.14219e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023223 | 0.023223 | 0.023223 | 0.0 | 68.82 Neigh | 0.007216 | 0.007216 | 0.007216 | 0.0 | 21.38 Comm | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002109 | | | 6.25 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624 -455.80826 -455.80826 -127.27226 52.648215 -193.99059 -240.47439 -455.80826 0 663 -455.80949 -455.80949 6.9792966 10.444404 13.868936 -3.37545 -455.80949 0 Loop time of 0.061187 on 1 procs for 39 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 = -455.808256574 -455.809490248 -455.809490248 Force two-norm initial, final = 0.398847 0.0277384 Force max component initial, final = 0.295828 0.0170619 Final line search alpha, max atom move = 1.52588e-05 2.60344e-07 Iterations, force evaluations = 39 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043263 | 0.043263 | 0.043263 | 0.0 | 70.71 Neigh | 0.011782 | 0.011782 | 0.011782 | 0.0 | 19.26 Comm | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.003969 | | | 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663 -455.83472 -455.83472 -145.77629 50.323733 -205.76253 -281.89008 -455.83472 0 700 -455.83584 -455.83584 -15.207933 -32.615888 -8.2917239 -4.7161864 -455.83584 0 707 -455.83588 -455.83588 2.8081465 -2.8948475 8.3929004 2.9263865 -455.83588 0 Loop time of 0.0687339 on 1 procs for 44 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 = -455.834720202 -455.835877948 -455.835877948 Force two-norm initial, final = 0.446555 0.0213793 Force max component initial, final = 0.346745 0.0103242 Final line search alpha, max atom move = 1.52588e-05 1.57535e-07 Iterations, force evaluations = 44 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049897 | 0.049897 | 0.049897 | 0.0 | 72.59 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 17.07 Comm | 0.0022955 | 0.0022955 | 0.0022955 | 0.0 | 3.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.004722 | | | 6.87 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: 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 = 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 : 707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707 -455.85645 -455.85645 -135.19401 45.403837 -215.20281 -235.78306 -455.85645 0 726 -455.85722 -455.85722 2.0563393 8.255518 3.0731709 -5.1596709 -455.85722 0 Loop time of 0.0391128 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 = -455.856454652 -455.857218637 -455.857218637 Force two-norm initial, final = 0.407923 0.028215 Force max component initial, final = 0.290003 0.0101511 Final line search alpha, max atom move = 1.52588e-05 1.54893e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028269 | 0.028269 | 0.028269 | 0.0 | 72.28 Neigh | 0.0069377 | 0.0069377 | 0.0069377 | 0.0 | 17.74 Comm | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002593 | | | 6.63 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: 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 = 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 : 726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726 -455.86862 -455.86862 -75.604441 108.74533 -198.90875 -136.64991 -455.86862 0 750 -455.86896 -455.86896 41.92623 39.515748 0.76218694 85.500756 -455.86896 0 Loop time of 0.046303 on 1 procs for 24 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 = -455.868619841 -455.868955512 -455.868955512 Force two-norm initial, final = 0.329999 0.11794 Force max component initial, final = 0.244628 0.10516 Final line search alpha, max atom move = 7.86867e-07 8.27472e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032962 | 0.032962 | 0.032962 | 0.0 | 71.19 Neigh | 0.0086119 | 0.0086119 | 0.0086119 | 0.0 | 18.60 Comm | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003087 | | | 6.67 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 = 14 Displacing atoms ... WARNING: Using '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 -455.86578 -455.86578 62.154849 223.84853 -158.39844 121.01446 -455.86578 0 759 -455.86588 -455.86588 17.50349 32.955586 27.330237 -7.7753519 -455.86588 0 Loop time of 0.0287859 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 = -455.865778691 -455.8658835 -455.8658835 Force two-norm initial, final = 0.369114 0.0568233 Force max component initial, final = 0.27528 0.0405186 Final line search alpha, max atom move = 1.91804e-06 7.77164e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021863 | 0.021863 | 0.021863 | 0.0 | 75.95 Neigh | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 13.61 Comm | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002058 | | | 7.15 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759 -455.8433 -455.8433 146.57169 290.03419 -80.334645 230.01554 -455.8433 0 773 -455.84382 -455.84382 85.729444 78.995269 97.043338 81.149723 -455.84382 0 Loop time of 0.030529 on 1 procs for 14 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.843301448 -455.843817059 -455.843817059 Force two-norm initial, final = 0.473656 0.184248 Force max component initial, final = 0.356682 0.119385 Final line search alpha, max atom move = 2.08998e-07 2.49512e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023108 | 0.023108 | 0.023108 | 0.0 | 75.69 Neigh | 0.004046 | 0.004046 | 0.004046 | 0.0 | 13.25 Comm | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002389 | | | 7.83 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: 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 : 773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773 -455.79926 -455.79926 305.92466 354.3095 37.999947 525.46453 -455.79926 0 792 -455.80101 -455.80101 26.029112 21.669718 27.7633 28.654319 -455.80101 0 Loop time of 0.0420539 on 1 procs for 19 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 = -455.799259155 -455.801009815 -455.801009815 Force two-norm initial, final = 0.795467 0.0627197 Force max component initial, final = 0.646236 0.0352363 Final line search alpha, max atom move = 1.57163e-06 5.53783e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030369 | 0.030369 | 0.030369 | 0.0 | 72.21 Neigh | 0.0072305 | 0.0072305 | 0.0072305 | 0.0 | 17.19 Comm | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002995 | | | 7.12 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792 -455.73471 -455.73471 312.11559 262.93474 10.798297 662.61372 -455.73471 0 800 -455.73794 -455.73794 362.41661 122.12779 194.75072 770.37133 -455.73794 0 818 -455.73898 -455.73898 22.527885 17.858002 21.532198 28.193455 -455.73898 0 Loop time of 0.0476601 on 1 procs for 26 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 = -455.734706233 -455.738975129 -455.738975129 Force two-norm initial, final = 0.909389 0.0612351 Force max component initial, final = 0.815048 0.0346721 Final line search alpha, max atom move = 1.90523e-06 6.60584e-08 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030732 | 0.030732 | 0.030732 | 0.0 | 64.48 Neigh | 0.01221 | 0.01221 | 0.01221 | 0.0 | 25.62 Comm | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 3.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.002927 | | | 6.14 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: 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 = 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 : 818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818 -455.65612 -455.65612 345.67807 191.59681 40.272336 805.16508 -455.65612 0 850 -455.6621 -455.6621 -24.107939 -30.546975 -14.298673 -27.478169 -455.6621 0 Loop time of 0.056174 on 1 procs for 32 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 = -455.656118324 -455.662100162 -455.662100162 Force two-norm initial, final = 1.05163 0.0594814 Force max component initial, final = 0.990578 0.0375949 Final line search alpha, max atom move = 5.06151e-06 1.90287e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039499 | 0.039499 | 0.039499 | 0.0 | 70.32 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 19.44 Comm | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.10 Other | | 0.003822 | | | 6.80 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: 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 : 850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850 -455.56814 -455.56814 317.17379 70.387716 32.871125 848.26252 -455.56814 0 899 -455.57606 -455.57606 23.582833 36.030144 -10.933225 45.651581 -455.57606 0 Loop time of 0.0847971 on 1 procs for 49 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 = -455.568135027 -455.576064847 -455.576064847 Force two-norm initial, final = 1.08996 0.0827433 Force max component initial, final = 1.04385 0.0561607 Final line search alpha, max atom move = 1.53444e-06 8.61755e-08 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055246 | 0.055246 | 0.055246 | 0.0 | 65.15 Neigh | 0.020854 | 0.020854 | 0.020854 | 0.0 | 24.59 Comm | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.005626 | | | 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: 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 = 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 : 899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899 -455.4768 -455.4768 367.9381 73.313086 56.836301 973.66493 -455.4768 0 900 -455.47702 -455.47702 -425.8424 -611.57453 -619.27339 -46.679265 -455.47702 0 943 -455.48521 -455.48521 28.682752 29.919219 24.953579 31.175458 -455.48521 0 Loop time of 0.0786209 on 1 procs for 44 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 = -455.476798004 -455.485207366 -455.485207366 Force two-norm initial, final = 1.24895 0.0701739 Force max component initial, final = 1.19842 0.0383585 Final line search alpha, max atom move = 1.24259e-06 4.76638e-08 Iterations, force evaluations = 44 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0504 | 0.0504 | 0.0504 | 0.0 | 64.11 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 25.77 Comm | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 3.68 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.10 Other | | 0.004974 | | | 6.33 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 = 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 : 943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943 -455.38736 -455.38736 361.25136 22.084516 102.9253 958.74425 -455.38736 0 1000 -455.3957 -455.3957 -186.56196 -207.24669 -22.009268 -330.42992 -455.3957 0 1052 -455.39676 -455.39676 33.750497 33.561763 26.146846 41.542882 -455.39676 0 Loop time of 0.158268 on 1 procs for 109 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 = -455.387362856 -455.396757105 -455.396757105 Force two-norm initial, final = 1.22372 0.0751173 Force max component initial, final = 1.18036 0.0511298 Final line search alpha, max atom move = 1.74327e-06 8.91329e-08 Iterations, force evaluations = 109 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10283 | 0.10283 | 0.10283 | 0.0 | 64.97 Neigh | 0.038778 | 0.038778 | 0.038778 | 0.0 | 24.50 Comm | 0.005842 | 0.005842 | 0.005842 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.08 Other | | 0.01068 | | | 6.75 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 = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052 -455.30497 -455.30497 355.34081 15.38525 107.86341 942.77378 -455.30497 0 1100 -455.31213 -455.31213 67.651541 6.7005753 118.00282 78.251225 -455.31213 0 1111 -455.31221 -455.31221 10.691586 11.092143 8.1356426 12.846973 -455.31221 0 Loop time of 0.0906479 on 1 procs for 59 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 = -455.304967589 -455.312212727 -455.312212727 Force two-norm initial, final = 1.20554 0.0301469 Force max component initial, final = 1.16099 0.015816 Final line search alpha, max atom move = 9.64769e-06 1.52588e-07 Iterations, force evaluations = 59 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061986 | 0.061986 | 0.061986 | 0.0 | 68.38 Neigh | 0.01927 | 0.01927 | 0.01927 | 0.0 | 21.26 Comm | 0.0031605 | 0.0031605 | 0.0031605 | 0.0 | 3.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.09 Other | | 0.006124 | | | 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: 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 = 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 : 1111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111 -455.23061 -455.23061 321.44667 14.566078 87.322305 862.45163 -455.23061 0 1184 -455.23755 -455.23755 19.273668 23.207919 22.305038 12.308046 -455.23755 0 Loop time of 0.113883 on 1 procs for 73 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 = -455.230613 -455.237546047 -455.237546047 Force two-norm initial, final = 1.10005 0.0452155 Force max component initial, final = 1.06238 0.0286019 Final line search alpha, max atom move = 3.42428e-06 9.79408e-08 Iterations, force evaluations = 73 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071309 | 0.071309 | 0.071309 | 0.0 | 62.62 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 27.83 Comm | 0.0042419 | 0.0042419 | 0.0042419 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.08 Other | | 0.006549 | | | 5.75 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 = 78 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 : 1184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184 -455.1696 -455.1696 311.51879 53.958301 96.946029 783.65205 -455.1696 0 1200 -455.17364 -455.17364 -30.030862 -40.616745 -41.350967 -8.1248745 -455.17364 0 1240 -455.17471 -455.17471 2.5959532 -12.860966 5.7817874 14.867038 -455.17471 0 Loop time of 0.091099 on 1 procs for 56 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 = -455.169600156 -455.174706748 -455.174706748 Force two-norm initial, final = 1.0033 0.0315356 Force max component initial, final = 0.965574 0.0183151 Final line search alpha, max atom move = 8.64514e-06 1.58336e-07 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06042 | 0.06042 | 0.06042 | 0.0 | 66.32 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 23.62 Comm | 0.0031374 | 0.0031374 | 0.0031374 | 0.0 | 3.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.08 Other | | 0.005916 | | | 6.49 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: 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 = 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 : 1240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240 -455.12098 -455.12098 260.26381 23.563087 73.790716 683.43763 -455.12098 0 1300 -455.1257 -455.1257 25.045239 78.462317 -24.96357 21.636971 -455.1257 0 1301 -455.1257 -455.1257 25.045239 78.462317 -24.96357 21.636971 -455.1257 0 Loop time of 0.0875888 on 1 procs for 61 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 = -455.120982776 -455.12569719 -455.12569719 Force two-norm initial, final = 0.873571 0.106677 Force max component initial, final = 0.842326 0.0967457 Final line search alpha, max atom move = 1.09982e-06 1.06403e-07 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061018 | 0.061018 | 0.061018 | 0.0 | 69.66 Neigh | 0.017605 | 0.017605 | 0.017605 | 0.0 | 20.10 Comm | 0.0030098 | 0.0030098 | 0.0030098 | 0.0 | 3.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.08 Other | | 0.005867 | | | 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: 15600 ave 15600 max 15600 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 : 1301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301 -455.08644 -455.08644 229.3096 102.32144 29.911265 555.69608 -455.08644 0 1333 -455.08863 -455.08863 -8.4929618 -6.2066081 1.2944705 -20.566748 -455.08863 0 Loop time of 0.060437 on 1 procs for 32 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 = -455.086444264 -455.088634328 -455.088634328 Force two-norm initial, final = 0.716233 0.0326844 Force max component initial, final = 0.685046 0.0253505 Final line search alpha, max atom move = 1.14906e-05 2.91293e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040268 | 0.040268 | 0.040268 | 0.0 | 66.63 Neigh | 0.014019 | 0.014019 | 0.014019 | 0.0 | 23.20 Comm | 0.0021417 | 0.0021417 | 0.0021417 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.003957 | | | 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 = 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 : 1333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333 -455.06111 -455.06111 143.91014 6.0125495 43.53555 382.18233 -455.06111 0 1400 -455.06343 -455.06343 49.245375 -21.589063 52.716621 116.60857 -455.06343 0 1406 -455.06344 -455.06344 3.3841339 7.5065556 -7.9868269 10.632673 -455.06344 0 Loop time of 0.127619 on 1 procs for 73 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 = -455.061114938 -455.063437784 -455.063437784 Force two-norm initial, final = 0.489771 0.0257745 Force max component initial, final = 0.471243 0.0131098 Final line search alpha, max atom move = 1.52588e-05 2.0004e-07 Iterations, force evaluations = 73 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07716 | 0.07716 | 0.07716 | 0.0 | 60.46 Neigh | 0.037499 | 0.037499 | 0.037499 | 0.0 | 29.38 Comm | 0.0049202 | 0.0049202 | 0.0049202 | 0.0 | 3.86 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.08 Other | | 0.00792 | | | 6.21 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: 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 = 82 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 : 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 -455.04662 -455.04662 99.579007 9.8888115 17.55517 271.29304 -455.04662 0 1420 -455.047 -455.047 12.497974 33.602563 -8.4539866 12.345347 -455.047 0 Loop time of 0.0347378 on 1 procs for 14 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 = -455.046617542 -455.047002882 -455.047002882 Force two-norm initial, final = 0.342254 0.0481061 Force max component initial, final = 0.334562 0.041446 Final line search alpha, max atom move = 4.29893e-06 1.78174e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023757 | 0.023757 | 0.023757 | 0.0 | 68.39 Neigh | 0.0073912 | 0.0073912 | 0.0073912 | 0.0 | 21.28 Comm | 0.001184 | 0.001184 | 0.001184 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.00237 | | | 6.82 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: 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 : 1420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420 -455.03847 -455.03847 61.224442 33.643779 2.9429299 147.08662 -455.03847 0 1485 -455.03916 -455.03916 15.367579 10.841124 -8.3444131 43.606027 -455.03916 0 Loop time of 0.0903928 on 1 procs for 65 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 = -455.038467647 -455.039161431 -455.039161431 Force two-norm initial, final = 0.191479 0.0568334 Force max component initial, final = 0.181404 0.0537813 Final line search alpha, max atom move = 3.3618e-06 1.80802e-07 Iterations, force evaluations = 65 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062713 | 0.062713 | 0.062713 | 0.0 | 69.38 Neigh | 0.018371 | 0.018371 | 0.018371 | 0.0 | 20.32 Comm | 0.0031505 | 0.0031505 | 0.0031505 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.006076 | | | 6.72 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: 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 = 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 : 1485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485 -455.03814 -455.03814 21.185646 13.158844 -9.5914354 59.989529 -455.03814 0 1486 -455.03814 -455.03814 21.185646 13.158844 -9.5914354 59.989529 -455.03814 0 Loop time of 0.013648 on 1 procs for 1 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 = -455.038143496 -455.038143496 -455.038143496 Force two-norm initial, final = 0.0771365 0.0771365 Force max component initial, final = 0.0739897 0.0739897 Final line search alpha, max atom move = 2.06229e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011476 | 0.011476 | 0.011476 | 0.0 | 84.08 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 5.14 Comm | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001074 | | | 7.87 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: 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 : 1486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486 -455.04413 -455.04413 -13.144 19.142233 -22.782608 -35.791626 -455.04413 0 1490 -455.04414 -455.04414 10.579004 -9.2006651 14.751377 26.1863 -455.04414 0 Loop time of 0.0223649 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 = -455.044131838 -455.044136307 -455.044136307 Force two-norm initial, final = 0.0620205 0.0449723 Force max component initial, final = 0.0441446 0.0322986 Final line search alpha, max atom move = 2.96129e-06 9.56457e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016945 | 0.016945 | 0.016945 | 0.0 | 75.77 Neigh | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 13.68 Comm | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001656 | | | 7.40 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: 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 = 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 : 1490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490 -455.05721 -455.05721 -66.28357 -4.3929321 -11.465636 -182.99214 -455.05721 0 1500 -455.05759 -455.05759 -26.607682 -35.960114 -50.745592 6.8826604 -455.05759 0 1600 -455.05788 -455.05788 4.1737904 1.0983253 8.3517117 3.0713343 -455.05788 0 1700 -455.05788 -455.05788 -0.68055471 -0.95318093 -0.18078312 -0.90770009 -455.05788 0 1800 -455.05788 -455.05788 0.2758084 -0.54053504 0.42424881 0.94371142 -455.05788 0 1900 -455.05788 -455.05788 -0.0016846613 0.073878776 -0.11834557 0.039412807 -455.05788 0 2000 -455.05788 -455.05788 0.0027707298 0.00037744273 0.0057895817 0.002145165 -455.05788 0 2100 -455.05788 -455.05788 -8.954721e-05 -0.00019358861 -0.00086614112 0.00079108809 -455.05788 0 2200 -455.05788 -455.05788 -0.00070275466 -0.00092127336 -0.00045360938 -0.00073338124 -455.05788 0 2300 -455.05788 -455.05788 -6.3651607e-08 -2.8312396e-07 1.1063782e-07 -1.8468685e-08 -455.05788 0 2400 -455.05788 -455.05788 4.8215741e-09 4.6108812e-09 -3.0864332e-09 1.2940274e-08 -455.05788 0 2440 -455.05788 -455.05788 8.2861961e-10 9.6789517e-10 1.2666746e-09 2.5128903e-10 -455.05788 0 Loop time of 0.851346 on 1 procs for 950 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.057205645 -455.057883254 -455.057883254 Force two-norm initial, final = 0.240145 3.50883e-12 Force max component initial, final = 0.225695 1.56213e-12 Final line search alpha, max atom move = 1 1.56213e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72875 | 0.72875 | 0.72875 | 0.0 | 85.60 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 3.08 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 2.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.12 Other | | 0.07075 | | | 8.31 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: 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 = 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -455.0794 -455.0794 -125.61935 -3.7428782 -41.437253 -331.67792 -455.0794 0 2500 -455.08025 -455.08025 2.741267 -6.7746858 0.76656784 14.231919 -455.08025 0 2532 -455.08027 -455.08027 -0.76405309 -7.2023378 -10.752072 15.662251 -455.08027 0 Loop time of 0.126572 on 1 procs for 92 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 = -455.079402074 -455.080270605 -455.080270605 Force two-norm initial, final = 0.422926 0.0255907 Force max component initial, final = 0.409043 0.0193175 Final line search alpha, max atom move = 9.54526e-06 1.84391e-07 Iterations, force evaluations = 92 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089041 | 0.089041 | 0.089041 | 0.0 | 70.35 Neigh | 0.023885 | 0.023885 | 0.023885 | 0.0 | 18.87 Comm | 0.0044694 | 0.0044694 | 0.0044694 | 0.0 | 3.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.09 Other | | 0.009047 | | | 7.15 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: 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 = 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 : 2532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2532 -455.11122 -455.11122 -177.15751 -26.75062 -66.735332 -437.98658 -455.11122 0 2550 -455.11252 -455.11252 31.492423 29.975288 37.141954 27.360027 -455.11252 0 Loop time of 0.0434179 on 1 procs for 18 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 = -455.111222034 -455.112523372 -455.112523372 Force two-norm initial, final = 0.562225 0.0758055 Force max component initial, final = 0.540079 0.0457902 Final line search alpha, max atom move = 1.13269e-06 5.18663e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028011 | 0.028011 | 0.028011 | 0.0 | 64.51 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 25.22 Comm | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002745 | | | 6.32 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: 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 = 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 : 2550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2550 -455.15318 -455.15318 -190.75115 -8.9775347 -30.24518 -533.03073 -455.15318 0 2575 -455.15648 -455.15648 29.572322 62.867822 -7.6353363 33.484481 -455.15648 0 Loop time of 0.0469131 on 1 procs for 25 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 = -455.153175334 -455.156478484 -455.156478484 Force two-norm initial, final = 0.679134 0.0949895 Force max component initial, final = 0.657154 0.0774858 Final line search alpha, max atom move = 8.00979e-07 6.20644e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033503 | 0.033503 | 0.033503 | 0.0 | 71.42 Neigh | 0.008604 | 0.008604 | 0.008604 | 0.0 | 18.34 Comm | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003181 | | | 6.78 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 = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2575 -455.20865 -455.20865 -234.56802 11.701204 -84.886212 -630.51906 -455.20865 0 2600 -455.21266 -455.21266 9.9213507 11.818329 44.306555 -26.360831 -455.21266 0 2638 -455.21416 -455.21416 3.4271781 7.2287329 4.2090572 -1.1562557 -455.21416 0 Loop time of 0.0851159 on 1 procs for 63 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 = -455.208654958 -455.214163093 -455.214163093 Force two-norm initial, final = 0.807879 0.0251942 Force max component initial, final = 0.777166 0.00890606 Final line search alpha, max atom move = 1.52588e-05 1.35896e-07 Iterations, force evaluations = 63 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060857 | 0.060857 | 0.060857 | 0.0 | 71.50 Neigh | 0.0155 | 0.0155 | 0.0155 | 0.0 | 18.21 Comm | 0.0030191 | 0.0030191 | 0.0030191 | 0.0 | 3.55 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.10 Other | | 0.005633 | | | 6.62 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: 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 : 2638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2638 -455.27841 -455.27841 -286.16793 -30.733423 -78.243923 -749.52645 -455.27841 0 2691 -455.28416 -455.28416 1.1789579 -9.9357242 7.6332604 5.8393375 -455.28416 0 Loop time of 0.0825891 on 1 procs for 53 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 = -455.278414255 -455.28415768 -455.28415768 Force two-norm initial, final = 0.957076 0.0355461 Force max component initial, final = 0.923612 0.0122372 Final line search alpha, max atom move = 6.2346e-06 7.62939e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057074 | 0.057074 | 0.057074 | 0.0 | 69.11 Neigh | 0.016958 | 0.016958 | 0.016958 | 0.0 | 20.53 Comm | 0.0028851 | 0.0028851 | 0.0028851 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.09 Other | | 0.005595 | | | 6.77 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: 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 = 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 : 2691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2691 -455.35727 -455.35727 -297.551 -23.663375 -76.667434 -792.32219 -455.35727 0 2700 -455.36142 -455.36142 -283.78223 -157.40507 -440.56399 -253.37763 -455.36142 0 2727 -455.36348 -455.36348 32.659618 52.783678 12.795442 32.399732 -455.36348 0 Loop time of 0.0701399 on 1 procs for 36 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 = -455.357268243 -455.363484117 -455.363484117 Force two-norm initial, final = 1.01484 0.0884515 Force max component initial, final = 0.976073 0.0649909 Final line search alpha, max atom move = 1.17392e-06 7.62939e-08 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048034 | 0.048034 | 0.048034 | 0.0 | 68.48 Neigh | 0.014143 | 0.014143 | 0.014143 | 0.0 | 20.16 Comm | 0.0025506 | 0.0025506 | 0.0025506 | 0.0 | 3.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005334 | | | 7.61 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 = 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 : 2727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2727 -455.44122 -455.44122 -274.29406 40.117774 -72.307146 -790.6928 -455.44122 0 2791 -455.45082 -455.45082 -27.072805 -32.511984 -38.025533 -10.680899 -455.45082 0 Loop time of 0.0823388 on 1 procs for 64 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 = -455.441222777 -455.450815891 -455.450815891 Force two-norm initial, final = 1.01902 0.074931 Force max component initial, final = 0.973776 0.0468183 Final line search alpha, max atom move = 2.41718e-06 1.13168e-07 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057392 | 0.057392 | 0.057392 | 0.0 | 69.70 Neigh | 0.016583 | 0.016583 | 0.016583 | 0.0 | 20.14 Comm | 0.0029852 | 0.0029852 | 0.0029852 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005316 | | | 6.46 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: 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -455.53221 -455.53221 -351.16033 -75.582598 -117.27573 -860.62268 -455.53221 0 2800 -455.53686 -455.53686 -379.43741 -239.85507 -594.79476 -303.66241 -455.53686 0 2860 -455.54189 -455.54189 11.41629 40.776426 4.6825097 -11.210065 -455.54189 0 Loop time of 0.094734 on 1 procs for 69 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 = -455.532209835 -455.541892033 -455.541892033 Force two-norm initial, final = 1.10417 0.0634467 Force max component initial, final = 1.05962 0.0501749 Final line search alpha, max atom move = 1.66042e-06 8.33114e-08 Iterations, force evaluations = 69 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060416 | 0.060416 | 0.060416 | 0.0 | 63.77 Neigh | 0.024937 | 0.024937 | 0.024937 | 0.0 | 26.32 Comm | 0.0035539 | 0.0035539 | 0.0035539 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.09 Other | | 0.005727 | | | 6.05 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: 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 : 2860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2860 -455.62238 -455.62238 -324.31161 -58.188042 -59.796847 -854.94993 -455.62238 0 2900 -455.62999 -455.62999 -12.869033 4.6774786 -46.965074 3.6804974 -455.62999 0 2985 -455.63283 -455.63283 7.4848491 7.352954 6.0139115 9.0876817 -455.63283 0 Loop time of 0.158342 on 1 procs for 125 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 = -455.622379722 -455.632828526 -455.632828526 Force two-norm initial, final = 1.0888 0.0178541 Force max component initial, final = 1.0523 0.0111901 Final line search alpha, max atom move = 2.87726e-05 3.21967e-07 Iterations, force evaluations = 125 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10525 | 0.10525 | 0.10525 | 0.0 | 66.47 Neigh | 0.037007 | 0.037007 | 0.037007 | 0.0 | 23.37 Comm | 0.0056763 | 0.0056763 | 0.0056763 | 0.0 | 3.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.09 Other | | 0.01023 | | | 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: 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 = 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 : 2985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2985 -455.70873 -455.70873 -329.86856 -160.67274 -33.311052 -795.62187 -455.70873 0 3000 -455.71348 -455.71348 54.608606 -162.39631 196.10007 130.12206 -455.71348 0 3048 -455.71469 -455.71469 26.615861 28.89853 3.5705397 47.378512 -455.71469 0 Loop time of 0.100396 on 1 procs for 63 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 = -455.708726177 -455.714687603 -455.714687603 Force two-norm initial, final = 1.03324 0.0707372 Force max component initial, final = 0.979004 0.0583208 Final line search alpha, max atom move = 2.23583e-06 1.30395e-07 Iterations, force evaluations = 63 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065332 | 0.065332 | 0.065332 | 0.0 | 65.07 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 23.97 Comm | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 3.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.10 Other | | 0.007178 | | | 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: 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 = 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 : 3048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3048 -455.77893 -455.77893 -285.66365 -205.14664 -0.65200398 -651.1923 -455.77893 0 3087 -455.78354 -455.78354 35.976069 37.126637 33.6233 37.178269 -455.78354 0 Loop time of 0.05547 on 1 procs for 39 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 = -455.778925644 -455.783537102 -455.783537102 Force two-norm initial, final = 0.868603 0.0854167 Force max component initial, final = 0.801074 0.0457482 Final line search alpha, max atom move = 8.30998e-07 3.80167e-08 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038363 | 0.038363 | 0.038363 | 0.0 | 69.16 Neigh | 0.011527 | 0.011527 | 0.011527 | 0.0 | 20.78 Comm | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003542 | | | 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: 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 = 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 : 3087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3087 -455.83152 -455.83152 -224.62839 -243.6712 73.412809 -503.62677 -455.83152 0 3100 -455.8337 -455.8337 67.797275 48.072186 91.630448 63.68919 -455.8337 0 3138 -455.83606 -455.83606 35.661953 35.194782 -5.3852463 77.176324 -455.83606 0 Loop time of 0.0665069 on 1 procs for 51 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 = -455.831520649 -455.836055876 -455.836055876 Force two-norm initial, final = 0.713066 0.108114 Force max component initial, final = 0.619405 0.0949442 Final line search alpha, max atom move = 8.03566e-07 7.62939e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046524 | 0.046524 | 0.046524 | 0.0 | 69.95 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 20.04 Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004279 | | | 6.43 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 = 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 : 3138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3138 -455.86548 -455.86548 -138.89636 -248.82181 95.361967 -263.22924 -455.86548 0 3149 -455.86617 -455.86617 16.665476 -4.034955 29.993154 24.038228 -455.86617 0 Loop time of 0.0275888 on 1 procs for 11 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 = -455.865482821 -455.866166118 -455.866166118 Force two-norm initial, final = 0.470214 0.0579929 Force max component initial, final = 0.323685 0.0368683 Final line search alpha, max atom move = 3.1443e-06 1.15925e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020975 | 0.020975 | 0.020975 | 0.0 | 76.03 Neigh | 0.0034997 | 0.0034997 | 0.0034997 | 0.0 | 12.69 Comm | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002168 | | | 7.86 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 = 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 : 3149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3149 -455.8749 -455.8749 -40.794168 -230.36052 189.99133 -82.013315 -455.8749 0 3154 -455.87502 -455.87502 73.658407 59.598224 131.3562 30.020797 -455.87502 0 Loop time of 0.0182109 on 1 procs for 5 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 = -455.874899642 -455.875017333 -455.875017333 Force two-norm initial, final = 0.383731 0.186815 Force max component initial, final = 0.283241 0.16146 Final line search alpha, max atom move = 2.69386e-07 4.3495e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016318 | 0.016318 | 0.016318 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001434 | | | 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3154 -455.87206 -455.87206 94.137611 68.590895 146.81613 67.00581 -455.87206 0 3155 -455.87206 -455.87206 94.137611 68.590895 146.81613 67.00581 -455.87206 0 Loop time of 0.01419 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.872060368 -455.872060368 -455.872060368 Force two-norm initial, final = 0.218997 0.218997 Force max component initial, final = 0.180506 0.180506 Final line search alpha, max atom move = 2.11334e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012614 | 0.012614 | 0.012614 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001173 | | | 8.26 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3155 -455.86269 -455.86269 157.36517 -69.76126 359.08838 182.76839 -455.86269 0 3169 -455.86295 -455.86295 119.61752 89.634004 158.25784 110.96071 -455.86295 0 Loop time of 0.0283511 on 1 procs for 14 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 = -455.862687434 -455.862954488 -455.862954488 Force two-norm initial, final = 0.504085 0.262715 Force max component initial, final = 0.441488 0.194527 Final line search alpha, max atom move = 1.05201e-07 2.04645e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021642 | 0.021642 | 0.021642 | 0.0 | 76.33 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 12.96 Comm | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.12 Other | | 0.002078 | | | 7.33 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 = 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 : 3169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3169 -455.841 -455.841 269.9486 13.746626 406.27643 389.82273 -455.841 0 3181 -455.84154 -455.84154 32.252906 14.20985 24.375123 58.173745 -455.84154 0 Loop time of 0.0331371 on 1 procs for 12 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 = -455.84100305 -455.841541821 -455.841541821 Force two-norm initial, final = 0.697957 0.0864637 Force max component initial, final = 0.499515 0.0715235 Final line search alpha, max atom move = 1.24168e-06 8.88097e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023587 | 0.023587 | 0.023587 | 0.0 | 71.18 Neigh | 0.0059035 | 0.0059035 | 0.0059035 | 0.0 | 17.82 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.00245 | | | 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: 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 : 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 -455.81277 -455.81277 222.25891 -38.310315 277.53087 427.55618 -455.81277 0 3193 -455.81361 -455.81361 34.397018 25.198662 26.300258 51.692135 -455.81361 0 Loop time of 0.0267332 on 1 procs for 12 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 = -455.81276746 -455.813608497 -455.813608497 Force two-norm initial, final = 0.63657 0.0905334 Force max component initial, final = 0.525754 0.0635557 Final line search alpha, max atom move = 1.33294e-06 8.47159e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019179 | 0.019179 | 0.019179 | 0.0 | 71.74 Neigh | 0.004693 | 0.004693 | 0.004693 | 0.0 | 17.56 Comm | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001925 | | | 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: 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 : 3193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3193 -455.78304 -455.78304 224.65914 -30.76017 259.73769 444.99991 -455.78304 0 3200 -455.78383 -455.78383 -154.99159 63.788984 -562.45397 33.690214 -455.78383 0 3219 -455.78457 -455.78457 15.742855 18.531589 7.3107238 21.386253 -455.78457 0 Loop time of 0.0446939 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 = -455.783040083 -455.784567988 -455.784567988 Force two-norm initial, final = 0.643322 0.0503308 Force max component initial, final = 0.547267 0.0262971 Final line search alpha, max atom move = 3.96796e-06 1.04346e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032735 | 0.032735 | 0.032735 | 0.0 | 73.24 Neigh | 0.0069971 | 0.0069971 | 0.0069971 | 0.0 | 15.66 Comm | 0.001472 | 0.001472 | 0.001472 | 0.0 | 3.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.10 Other | | 0.003429 | | | 7.67 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3219 -455.75689 -455.75689 183.4548 -38.756663 203.52326 385.5978 -455.75689 0 3278 -455.75792 -455.75792 26.771728 34.217448 33.46264 12.635095 -455.75792 0 Loop time of 0.0839491 on 1 procs for 59 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 = -455.756890253 -455.75791689 -455.75791689 Force two-norm initial, final = 0.545814 0.0618388 Force max component initial, final = 0.474277 0.0420999 Final line search alpha, max atom move = 1.67388e-06 7.04703e-08 Iterations, force evaluations = 59 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05678 | 0.05678 | 0.05678 | 0.0 | 67.64 Neigh | 0.018322 | 0.018322 | 0.018322 | 0.0 | 21.83 Comm | 0.0029404 | 0.0029404 | 0.0029404 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.10 Other | | 0.005825 | | | 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: 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 = 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 : 3278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3278 -455.7359 -455.7359 162.58404 -14.627813 184.88818 317.49176 -455.7359 0 3295 -455.73649 -455.73649 24.479606 6.6223575 -3.2975764 70.114036 -455.73649 0 Loop time of 0.0336962 on 1 procs for 17 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 = -455.735896954 -455.736494627 -455.736494627 Force two-norm initial, final = 0.460904 0.0891283 Force max component initial, final = 0.390548 0.0862426 Final line search alpha, max atom move = 8.84643e-07 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02295 | 0.02295 | 0.02295 | 0.0 | 68.11 Neigh | 0.007437 | 0.007437 | 0.007437 | 0.0 | 22.07 Comm | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002097 | | | 6.22 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: 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 : 3295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3295 -455.72217 -455.72217 121.37675 -24.675698 95.046802 293.75914 -455.72217 0 3300 -455.72229 -455.72229 174.38519 145.91636 25.316641 351.92256 -455.72229 0 3314 -455.72265 -455.72265 23.962851 27.035328 23.082332 21.770892 -455.72265 0 Loop time of 0.032037 on 1 procs for 19 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 = -455.722173298 -455.722652234 -455.722652234 Force two-norm initial, final = 0.38752 0.0570592 Force max component initial, final = 0.361386 0.0332657 Final line search alpha, max atom move = 2.8146e-06 9.36296e-08 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022276 | 0.022276 | 0.022276 | 0.0 | 69.53 Neigh | 0.0064187 | 0.0064187 | 0.0064187 | 0.0 | 20.04 Comm | 0.001132 | 0.001132 | 0.001132 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002165 | | | 6.76 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 = 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 : 3314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3314 -455.71732 -455.71732 79.749193 21.112689 65.834247 152.30064 -455.71732 0 3337 -455.71759 -455.71759 7.5783162 8.3056255 6.7622173 7.6671059 -455.71759 0 Loop time of 0.043973 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.717324121 -455.717592567 -455.717592567 Force two-norm initial, final = 0.210871 0.0274689 Force max component initial, final = 0.187374 0.0102192 Final line search alpha, max atom move = 1.49315e-05 1.52588e-07 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029568 | 0.029568 | 0.029568 | 0.0 | 67.24 Neigh | 0.0099368 | 0.0099368 | 0.0099368 | 0.0 | 22.60 Comm | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.002833 | | | 6.44 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 = 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 : 3337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3337 -455.72147 -455.72147 21.455887 29.630164 -6.3355603 41.073058 -455.72147 0 3338 -455.72147 -455.72147 21.455887 29.630164 -6.3355603 41.073058 -455.72147 0 Loop time of 0.013164 on 1 procs for 1 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 = -455.721471185 -455.721471185 -455.721471185 Force two-norm initial, final = 0.0659905 0.0659905 Force max component initial, final = 0.0505343 0.0505343 Final line search alpha, max atom move = 1.50975e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010978 | 0.010978 | 0.010978 | 0.0 | 83.40 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 5.58 Comm | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Other | | 0.00103 | | | 7.83 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3338 -455.73391 -455.73391 -6.714142 74.490504 -73.976481 -20.656449 -455.73391 0 3341 -455.73392 -455.73392 25.780285 27.53787 19.692885 30.110101 -455.73392 0 Loop time of 0.016211 on 1 procs for 3 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 = -455.733913533 -455.733924855 -455.733924855 Force two-norm initial, final = 0.135447 0.0638356 Force max component initial, final = 0.0916495 0.0370463 Final line search alpha, max atom move = 2.05942e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013745 | 0.013745 | 0.013745 | 0.0 | 84.79 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 4.47 Comm | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001237 | | | 7.63 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: 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 : 3341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3341 -455.75333 -455.75333 -43.369575 85.706418 -97.583942 -118.2312 -455.75333 0 3360 -455.75382 -455.75382 20.829909 16.25874 26.644311 19.586675 -455.75382 0 Loop time of 0.0436289 on 1 procs for 19 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 = -455.753333939 -455.753816492 -455.753816492 Force two-norm initial, final = 0.232453 0.0468986 Force max component initial, final = 0.145463 0.0327825 Final line search alpha, max atom move = 4.75359e-06 1.55835e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031117 | 0.031117 | 0.031117 | 0.0 | 71.32 Neigh | 0.0077274 | 0.0077274 | 0.0077274 | 0.0 | 17.71 Comm | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.11 Other | | 0.003253 | | | 7.45 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 = 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 : 3360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3360 -455.77841 -455.77841 -87.403264 77.311016 -136.18391 -203.3369 -455.77841 0 3374 -455.77884 -455.77884 10.823903 30.239607 3.3066091 -1.074508 -455.77884 0 Loop time of 0.0358231 on 1 procs for 14 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 = -455.778411252 -455.778836576 -455.778836576 Force two-norm initial, final = 0.325282 0.0431365 Force max component initial, final = 0.250159 0.0371952 Final line search alpha, max atom move = 4.43239e-06 1.64864e-07 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026335 | 0.026335 | 0.026335 | 0.0 | 73.52 Neigh | 0.0054419 | 0.0054419 | 0.0054419 | 0.0 | 15.19 Comm | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002782 | | | 7.76 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 = 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 : 3374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3374 -455.80548 -455.80548 -127.9767 81.006363 -193.53557 -271.4009 -455.80548 0 3395 -455.8064 -455.8064 -20.180203 -109.51997 86.352657 -37.373294 -455.8064 0 Loop time of 0.044451 on 1 procs for 21 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 = -455.805478817 -455.806397466 -455.806397466 Force two-norm initial, final = 0.433701 0.178251 Force max component initial, final = 0.333875 0.134673 Final line search alpha, max atom move = 2.83257e-07 3.8147e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030503 | 0.030503 | 0.030503 | 0.0 | 68.62 Neigh | 0.0093422 | 0.0093422 | 0.0093422 | 0.0 | 21.02 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.002912 | | | 6.55 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3395 -455.83204 -455.83204 -173.03859 -68.747049 -131.70647 -318.66224 -455.83204 0 3400 -455.83245 -455.83245 11.472963 -383.94057 117.17297 301.1865 -455.83245 0 3405 -455.83275 -455.83275 46.323824 42.167522 39.702603 57.101346 -455.83275 0 Loop time of 0.030091 on 1 procs for 10 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 = -455.832037422 -455.832752221 -455.832752221 Force two-norm initial, final = 0.445171 0.108196 Force max component initial, final = 0.391987 0.0702465 Final line search alpha, max atom move = 6.09824e-07 4.2838e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022905 | 0.022905 | 0.022905 | 0.0 | 76.12 Neigh | 0.0039909 | 0.0039909 | 0.0039909 | 0.0 | 13.26 Comm | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002151 | | | 7.15 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: 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 = 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 : 3405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3405 -455.85319 -455.85319 -88.810245 90.201896 -177.06155 -179.57108 -455.85319 0 3420 -455.85425 -455.85425 43.432915 63.406462 73.083649 -6.191365 -455.85425 0 Loop time of 0.032727 on 1 procs for 15 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 = -455.853193868 -455.85425091 -455.85425091 Force two-norm initial, final = 0.349213 0.126549 Force max component initial, final = 0.220861 0.0898988 Final line search alpha, max atom move = 4.35777e-07 3.91758e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022861 | 0.022861 | 0.022861 | 0.0 | 69.85 Neigh | 0.0066843 | 0.0066843 | 0.0066843 | 0.0 | 20.42 Comm | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002028 | | | 6.20 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: 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 = 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 : 3420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3420 -455.86565 -455.86565 -32.455558 163.069 -123.42516 -137.01051 -455.86565 0 3448 -455.86652 -455.86652 65.245953 84.81995 42.955898 67.962011 -455.86652 0 Loop time of 0.0480561 on 1 procs for 28 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 = -455.865654666 -455.86651955 -455.86651955 Force two-norm initial, final = 0.310301 0.145791 Force max component initial, final = 0.200548 0.104285 Final line search alpha, max atom move = 4.99558e-07 5.20966e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033937 | 0.033937 | 0.033937 | 0.0 | 70.62 Neigh | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 17.95 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003844 | | | 8.00 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3448 -455.86339 -455.86339 86.781822 272.31539 -116.13361 104.16369 -455.86339 0 3469 -455.86362 -455.86362 18.076455 21.206755 7.248278 25.774333 -455.86362 0 Loop time of 0.04215 on 1 procs for 21 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 = -455.863391343 -455.863617121 -455.863617121 Force two-norm initial, final = 0.387157 0.0456787 Force max component initial, final = 0.334881 0.0316968 Final line search alpha, max atom move = 4.81399e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032044 | 0.032044 | 0.032044 | 0.0 | 76.02 Neigh | 0.0054014 | 0.0054014 | 0.0054014 | 0.0 | 12.81 Comm | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003287 | | | 7.80 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3469 -455.84106 -455.84106 146.67967 276.11544 -99.425591 263.34917 -455.84106 0 3489 -455.84146 -455.84146 7.0495346 -2.7837513 -1.4944729 25.426828 -455.84146 0 Loop time of 0.0440869 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 = -455.841060447 -455.841462418 -455.841462418 Force two-norm initial, final = 0.489903 0.0331504 Force max component initial, final = 0.339568 0.0312685 Final line search alpha, max atom move = 9.75983e-06 3.05176e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030383 | 0.030383 | 0.030383 | 0.0 | 68.92 Neigh | 0.0089891 | 0.0089891 | 0.0089891 | 0.0 | 20.39 Comm | 0.00155 | 0.00155 | 0.00155 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003131 | | | 7.10 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3489 -455.7966 -455.7966 226.13134 269.60201 -61.50131 470.29332 -455.7966 0 3500 -455.79823 -455.79823 52.159856 46.285426 43.292231 66.90191 -455.79823 0 3508 -455.79846 -455.79846 5.4840502 3.8730351 3.4439718 9.1351437 -455.79846 0 Loop time of 0.0355508 on 1 procs for 19 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 = -455.79659611 -455.798455424 -455.798455424 Force two-norm initial, final = 0.690087 0.0291245 Force max component initial, final = 0.578418 0.0112336 Final line search alpha, max atom move = 1.35832e-05 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025013 | 0.025013 | 0.025013 | 0.0 | 70.36 Neigh | 0.0069754 | 0.0069754 | 0.0069754 | 0.0 | 19.62 Comm | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 3.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002283 | | | 6.42 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: 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 : 3508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3508 -455.73202 -455.73202 288.88658 240.31892 -15.106862 641.44767 -455.73202 0 3528 -455.73598 -455.73598 41.221866 28.390625 32.610942 62.664032 -455.73598 0 Loop time of 0.0361161 on 1 procs for 20 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 = -455.732018716 -455.735982032 -455.735982032 Force two-norm initial, final = 0.875262 0.106734 Force max component initial, final = 0.78903 0.0770645 Final line search alpha, max atom move = 9.74322e-07 7.50856e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024647 | 0.024647 | 0.024647 | 0.0 | 68.24 Neigh | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 22.19 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002156 | | | 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 = 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 : 3528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3528 -455.65136 -455.65136 365.98666 199.73898 49.106838 849.11415 -455.65136 0 3546 -455.65799 -455.65799 70.881821 42.265933 90.576164 79.803366 -455.65799 0 Loop time of 0.0475259 on 1 procs for 18 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 = -455.651362423 -455.657990758 -455.657990758 Force two-norm initial, final = 1.11827 0.17614 Force max component initial, final = 1.04464 0.111479 Final line search alpha, max atom move = 2.17434e-07 2.42393e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032011 | 0.032011 | 0.032011 | 0.0 | 67.35 Neigh | 0.01049 | 0.01049 | 0.01049 | 0.0 | 22.07 Comm | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003333 | | | 7.01 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 = 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 : 3546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3546 -455.56067 -455.56067 418.23229 141.83919 136.4682 976.38949 -455.56067 0 3589 -455.5728 -455.5728 23.491842 23.513643 45.939452 1.0224308 -455.5728 0 Loop time of 0.07566 on 1 procs for 43 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 = -455.56066601 -455.572802992 -455.572802992 Force two-norm initial, final = 1.2791 0.0690224 Force max component initial, final = 1.20146 0.0565455 Final line search alpha, max atom move = 1.68161e-06 9.50876e-08 Iterations, force evaluations = 43 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049428 | 0.049428 | 0.049428 | 0.0 | 65.33 Neigh | 0.018373 | 0.018373 | 0.018373 | 0.0 | 24.28 Comm | 0.002733 | 0.002733 | 0.002733 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.005064 | | | 6.69 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 = 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 : 3589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3589 -455.474 -455.474 364.65874 57.852126 112.93509 923.189 -455.474 0 3600 -455.47957 -455.47957 132.05906 97.183482 108.63197 190.36171 -455.47957 0 3669 -455.48364 -455.48364 -0.4032885 -1.8204323 -7.495498 8.1060647 -455.48364 0 Loop time of 0.126836 on 1 procs for 80 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 = -455.473995596 -455.483635028 -455.483635028 Force two-norm initial, final = 1.18835 0.0207765 Force max component initial, final = 1.1363 0.00997467 Final line search alpha, max atom move = 1.52588e-05 1.52201e-07 Iterations, force evaluations = 80 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078947 | 0.078947 | 0.078947 | 0.0 | 62.24 Neigh | 0.0351 | 0.0351 | 0.0351 | 0.0 | 27.67 Comm | 0.0048387 | 0.0048387 | 0.0048387 | 0.0 | 3.81 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.09 Other | | 0.007822 | | | 6.17 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: 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 = 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 : 3669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3669 -455.3865 -455.3865 330.6816 -10.042231 71.189069 930.89796 -455.3865 0 3700 -455.39348 -455.39348 117.87138 -56.426602 396.36573 13.67501 -455.39348 0 3738 -455.39418 -455.39418 46.167537 1.1999914 57.86094 79.441679 -455.39418 0 Loop time of 0.0986831 on 1 procs for 69 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 = -455.386501107 -455.394175685 -455.394175685 Force two-norm initial, final = 1.19003 0.122947 Force max component initial, final = 1.1461 0.0977766 Final line search alpha, max atom move = 7.80288e-07 7.62939e-08 Iterations, force evaluations = 69 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065518 | 0.065518 | 0.065518 | 0.0 | 66.39 Neigh | 0.023117 | 0.023117 | 0.023117 | 0.0 | 23.43 Comm | 0.003607 | 0.003607 | 0.003607 | 0.0 | 3.66 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.08 Other | | 0.006348 | | | 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: 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 = 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 : 3738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3738 -455.30299 -455.30299 365.73162 -16.861231 139.19399 974.8621 -455.30299 0 3800 -455.31041 -455.31041 11.814402 -24.518754 -18.415733 78.377694 -455.31041 0 3811 -455.31045 -455.31045 6.5402219 11.971629 22.097191 -14.448154 -455.31045 0 Loop time of 0.108771 on 1 procs for 73 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 = -455.302989993 -455.310447202 -455.310447202 Force two-norm initial, final = 1.24525 0.0420248 Force max component initial, final = 1.20051 0.0272196 Final line search alpha, max atom move = 3.70945e-06 1.0097e-07 Iterations, force evaluations = 73 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07101 | 0.07101 | 0.07101 | 0.0 | 65.28 Neigh | 0.026404 | 0.026404 | 0.026404 | 0.0 | 24.27 Comm | 0.0041273 | 0.0041273 | 0.0041273 | 0.0 | 3.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.007123 | | | 6.55 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: 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 = 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 : 3811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3811 -455.22989 -455.22989 315.71637 17.556736 101.44376 828.14862 -455.22989 0 3827 -455.23458 -455.23458 34.490082 16.742123 27.274323 59.453799 -455.23458 0 Loop time of 0.040211 on 1 procs for 16 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 = -455.229886076 -455.234584937 -455.234584937 Force two-norm initial, final = 1.06124 0.0994738 Force max component initial, final = 1.02013 0.073217 Final line search alpha, max atom move = 1.088e-06 7.96597e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026762 | 0.026762 | 0.026762 | 0.0 | 66.55 Neigh | 0.0092642 | 0.0092642 | 0.0092642 | 0.0 | 23.04 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002687 | | | 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: 15600 ave 15600 max 15600 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 : 3827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3827 -455.16453 -455.16453 330.8033 44.794298 103.34439 844.27122 -455.16453 0 3900 -455.17381 -455.17381 -17.502874 -28.887431 12.253429 -35.874621 -455.17381 0 3904 -455.17383 -455.17383 9.6326665 -32.46095 23.788906 37.570044 -455.17383 0 Loop time of 0.109999 on 1 procs for 77 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 = -455.164533396 -455.173825776 -455.173825776 Force two-norm initial, final = 1.08735 0.0720712 Force max component initial, final = 1.04024 0.0462857 Final line search alpha, max atom move = 2.43222e-06 1.12577e-07 Iterations, force evaluations = 77 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070512 | 0.070512 | 0.070512 | 0.0 | 64.10 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 25.93 Comm | 0.0040374 | 0.0040374 | 0.0040374 | 0.0 | 3.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.08 Other | | 0.006817 | | | 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: 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 = 69 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 : 3904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3904 -455.12146 -455.12146 263.39197 4.4240466 91.689132 694.06273 -455.12146 0 3923 -455.12424 -455.12424 30.729112 27.094334 34.167312 30.925689 -455.12424 0 Loop time of 0.0464289 on 1 procs for 19 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 = -455.121462142 -455.124240476 -455.124240476 Force two-norm initial, final = 0.885851 0.0739456 Force max component initial, final = 0.855426 0.0421223 Final line search alpha, max atom move = 1.82066e-06 7.66905e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034043 | 0.034043 | 0.034043 | 0.0 | 73.32 Neigh | 0.0073068 | 0.0073068 | 0.0073068 | 0.0 | 15.74 Comm | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.003537 | | | 7.62 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: 15600 ave 15600 max 15600 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 : 3923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3923 -455.08426 -455.08426 237.3599 51.053463 90.750342 570.27589 -455.08426 0 3992 -455.08865 -455.08865 42.525281 36.244799 38.516568 52.814478 -455.08865 0 Loop time of 0.100461 on 1 procs for 69 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 = -455.084259073 -455.088647923 -455.088647923 Force two-norm initial, final = 0.736104 0.100119 Force max component initial, final = 0.703008 0.0651009 Final line search alpha, max atom move = 6.41183e-07 4.17416e-08 Iterations, force evaluations = 69 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063471 | 0.063471 | 0.063471 | 0.0 | 63.18 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 27.21 Comm | 0.0036454 | 0.0036454 | 0.0036454 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.08 Other | | 0.00593 | | | 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: 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 = 70 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 : 3992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3992 -455.06143 -455.06143 193.38052 48.4587 80.785961 450.89689 -455.06143 0 4000 -455.0625 -455.0625 144.64631 64.253435 13.730782 355.95473 -455.0625 0 4022 -455.06307 -455.06307 0.052356015 -11.582287 -11.683254 23.422609 -455.06307 0 Loop time of 0.0527601 on 1 procs for 30 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 = -455.061434205 -455.063074376 -455.063074376 Force two-norm initial, final = 0.584384 0.045548 Force max component initial, final = 0.55595 0.0288777 Final line search alpha, max atom move = 5.96236e-06 1.72179e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036057 | 0.036057 | 0.036057 | 0.0 | 68.34 Neigh | 0.011342 | 0.011342 | 0.011342 | 0.0 | 21.50 Comm | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 3.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003502 | | | 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: 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 = 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 : 4022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4022 -455.04604 -455.04604 96.694232 -8.6804352 13.995834 284.7673 -455.04604 0 4100 -455.04778 -455.04778 92.976056 122.8205 109.78934 46.318326 -455.04778 0 4108 -455.04781 -455.04781 -6.8319656 -9.1422639 -8.0941282 -3.2595045 -455.04781 0 Loop time of 0.118289 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 = -455.046037139 -455.047805876 -455.047805876 Force two-norm initial, final = 0.363877 0.022028 Force max component initial, final = 0.351173 0.0112758 Final line search alpha, max atom move = 1.52588e-05 1.72056e-07 Iterations, force evaluations = 86 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077644 | 0.077644 | 0.077644 | 0.0 | 65.64 Neigh | 0.028874 | 0.028874 | 0.028874 | 0.0 | 24.41 Comm | 0.0043013 | 0.0043013 | 0.0043013 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.08 Other | | 0.00736 | | | 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: 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 = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4108 -455.03963 -455.03963 39.95015 -8.7821934 2.8113021 125.82134 -455.03963 0 4131 -455.03981 -455.03981 16.457228 17.353305 13.915442 18.102936 -455.03981 0 Loop time of 0.043879 on 1 procs for 23 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 = -455.03963433 -455.039814774 -455.039814774 Force two-norm initial, final = 0.161505 0.039383 Force max component initial, final = 0.155178 0.0223258 Final line search alpha, max atom move = 4.1475e-06 9.25962e-08 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031352 | 0.031352 | 0.031352 | 0.0 | 71.45 Neigh | 0.0078545 | 0.0078545 | 0.0078545 | 0.0 | 17.90 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.13 Other | | 0.003138 | | | 7.15 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: 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 : 4131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4131 -455.03908 -455.03908 20.682188 19.922578 12.135465 29.988521 -455.03908 0 4132 -455.03908 -455.03908 20.682188 19.922578 12.135465 29.988521 -455.03908 0 Loop time of 0.0149572 on 1 procs for 1 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 = -455.039075422 -455.039075422 -455.039075422 Force two-norm initial, final = 0.04961 0.04961 Force max component initial, final = 0.0369868 0.0369868 Final line search alpha, max atom move = 4.12547e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012194 | 0.012194 | 0.012194 | 0.0 | 81.53 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 7.22 Comm | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00123 | | | 8.23 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 : 4132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4132 -455.04547 -455.04547 -16.30427 25.530333 -1.9302135 -72.512928 -455.04547 0 4145 -455.04554 -455.04554 3.4948749 2.7949398 -0.27301706 7.962702 -455.04554 0 Loop time of 0.0358551 on 1 procs for 13 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 = -455.045473067 -455.045544319 -455.045544319 Force two-norm initial, final = 0.101419 0.0181556 Force max component initial, final = 0.089435 0.00982137 Final line search alpha, max atom move = 3.05176e-05 2.99724e-07 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025525 | 0.025525 | 0.025525 | 0.0 | 71.19 Neigh | 0.0064979 | 0.0064979 | 0.0064979 | 0.0 | 18.12 Comm | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002543 | | | 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: 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 = 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 : 4145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4145 -455.05929 -455.05929 -76.786247 7.0010978 -27.771846 -209.58799 -455.05929 0 4164 -455.0597 -455.0597 12.62974 3.6182799 27.39883 6.8721088 -455.0597 0 Loop time of 0.039093 on 1 procs for 19 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 = -455.059288297 -455.059697984 -455.059697984 Force two-norm initial, final = 0.270719 0.0393631 Force max component initial, final = 0.258493 0.0337898 Final line search alpha, max atom move = 6.50454e-06 2.19787e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026769 | 0.026769 | 0.026769 | 0.0 | 68.47 Neigh | 0.00823 | 0.00823 | 0.00823 | 0.0 | 21.05 Comm | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002645 | | | 6.77 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4164 -455.08165 -455.08165 -115.35236 -0.98808352 -14.878605 -330.19038 -455.08165 0 4187 -455.08264 -455.08264 12.913918 13.132241 19.218252 6.3912611 -455.08264 0 Loop time of 0.0467739 on 1 procs for 23 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 = -455.081648589 -455.082642625 -455.082642625 Force two-norm initial, final = 0.418611 0.0344205 Force max component initial, final = 0.407201 0.0236968 Final line search alpha, max atom move = 6.82391e-06 1.61705e-07 Iterations, force evaluations = 23 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028802 | 0.028802 | 0.028802 | 0.0 | 61.58 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 28.12 Comm | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.11 Other | | 0.002888 | | | 6.17 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 = 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 : 4187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4187 -455.1139 -455.1139 -164.85241 -7.2267735 -37.396686 -449.93378 -455.1139 0 4200 -455.11536 -455.11536 170.75706 35.559851 171.64036 305.07099 -455.11536 0 4211 -455.11567 -455.11567 -3.8529833 -43.270424 16.812093 14.899381 -455.11567 0 Loop time of 0.0432041 on 1 procs for 24 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 = -455.113899626 -455.115674298 -455.115674298 Force two-norm initial, final = 0.571903 0.0638199 Force max component initial, final = 0.554801 0.0533385 Final line search alpha, max atom move = 2.97214e-06 1.58529e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032075 | 0.032075 | 0.032075 | 0.0 | 74.24 Neigh | 0.0065231 | 0.0065231 | 0.0065231 | 0.0 | 15.10 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.11 Other | | 0.003055 | | | 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: 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 : 4211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4211 -455.15725 -455.15725 -229.27732 -82.610678 -51.826946 -553.39432 -455.15725 0 4243 -455.16014 -455.16014 7.2259152 -16.74325 18.857201 19.563795 -455.16014 0 Loop time of 0.0512719 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 = -455.157251906 -455.160141596 -455.160141596 Force two-norm initial, final = 0.713558 0.0528381 Force max component initial, final = 0.68226 0.0241234 Final line search alpha, max atom move = 2.41855e-06 5.83435e-08 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037394 | 0.037394 | 0.037394 | 0.0 | 72.93 Neigh | 0.0086572 | 0.0086572 | 0.0086572 | 0.0 | 16.88 Comm | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003479 | | | 6.78 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: 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 : 4243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4243 -455.21216 -455.21216 -256.27927 -68.294118 -58.789243 -641.75445 -455.21216 0 4300 -455.21796 -455.21796 -121.8139 -265.96296 -0.61593703 -98.862814 -455.21796 0 4342 -455.21895 -455.21895 13.790423 -3.5968096 28.291533 16.676544 -455.21895 0 Loop time of 0.124511 on 1 procs for 99 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 = -455.212164981 -455.218947235 -455.218947235 Force two-norm initial, final = 0.827994 0.047542 Force max component initial, final = 0.791019 0.0348611 Final line search alpha, max atom move = 4.49542e-06 1.56715e-07 Iterations, force evaluations = 99 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083579 | 0.083579 | 0.083579 | 0.0 | 67.13 Neigh | 0.028245 | 0.028245 | 0.028245 | 0.0 | 22.68 Comm | 0.0046494 | 0.0046494 | 0.0046494 | 0.0 | 3.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.09 Other | | 0.007897 | | | 6.34 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: 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 = 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 : 4342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4342 -455.28385 -455.28385 -275.91356 -39.364966 -54.31125 -734.06445 -455.28385 0 4400 -455.2892 -455.2892 4.2895235 13.715195 5.6916684 -6.5382925 -455.2892 0 4428 -455.28956 -455.28956 43.895167 32.152299 45.717487 53.815714 -455.28956 0 Loop time of 0.126289 on 1 procs for 86 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 = -455.283851854 -455.289559003 -455.289559003 Force two-norm initial, final = 0.939438 0.100273 Force max component initial, final = 0.904535 0.0663283 Final line search alpha, max atom move = 6.66143e-07 4.41841e-08 Iterations, force evaluations = 86 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080487 | 0.080487 | 0.080487 | 0.0 | 63.73 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 25.88 Comm | 0.0049005 | 0.0049005 | 0.0049005 | 0.0 | 3.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.10 Other | | 0.00808 | | | 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: 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 = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4428 -455.36431 -455.36431 -257.51219 21.325834 -39.585807 -754.27661 -455.36431 0 4453 -455.36959 -455.36959 28.126769 35.152649 -1.4030686 50.630727 -455.36959 0 Loop time of 0.0414519 on 1 procs for 25 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 = -455.364314631 -455.369594179 -455.369594179 Force two-norm initial, final = 0.960552 0.086333 Force max component initial, final = 0.929151 0.0623901 Final line search alpha, max atom move = 1.22285e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030784 | 0.030784 | 0.030784 | 0.0 | 74.26 Neigh | 0.0062778 | 0.0062778 | 0.0062778 | 0.0 | 15.14 Comm | 0.001384 | 0.001384 | 0.001384 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002971 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4453 -455.44928 -455.44928 -282.59896 24.077294 -85.805631 -786.06855 -455.44928 0 4500 -455.45613 -455.45613 96.068619 24.164115 101.46144 162.5803 -455.45613 0 4536 -455.45751 -455.45751 -20.670493 -41.748137 -14.986974 -5.2763672 -455.45751 0 Loop time of 0.112343 on 1 procs for 83 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 = -455.449283929 -455.457506452 -455.457506452 Force two-norm initial, final = 1.00626 0.0621062 Force max component initial, final = 0.968052 0.0513795 Final line search alpha, max atom move = 3.69753e-06 1.89977e-07 Iterations, force evaluations = 83 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076379 | 0.076379 | 0.076379 | 0.0 | 67.99 Neigh | 0.024129 | 0.024129 | 0.024129 | 0.0 | 21.48 Comm | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.10 Other | | 0.007719 | | | 6.87 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: 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 = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4536 -455.54087 -455.54087 -348.51739 -85.048917 -92.092792 -868.41046 -455.54087 0 4566 -455.54656 -455.54656 16.799934 18.697146 19.380527 12.32213 -455.54656 0 Loop time of 0.0546861 on 1 procs for 30 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 = -455.540872737 -455.546564725 -455.546564725 Force two-norm initial, final = 1.11146 0.0681281 Force max component initial, final = 1.06917 0.0238526 Final line search alpha, max atom move = 1.35858e-06 3.24055e-08 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036449 | 0.036449 | 0.036449 | 0.0 | 66.65 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 22.86 Comm | 0.001955 | 0.001955 | 0.001955 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003734 | | | 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: 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 = 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 : 4566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4566 -455.62748 -455.62748 -318.62407 -81.962978 -42.174942 -831.73428 -455.62748 0 4600 -455.63371 -455.63371 62.664238 56.835394 53.941929 77.21539 -455.63371 0 4621 -455.63371 -455.63371 62.629197 56.800827 53.907676 77.179087 -455.63371 0 Loop time of 0.116952 on 1 procs for 55 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.627475467 -455.633708749 -455.633708749 Force two-norm initial, final = 1.05708 0.146922 Force max component initial, final = 1.02371 0.0950301 Final line search alpha, max atom move = 0.0131537 0.00125 Iterations, force evaluations = 55 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071832 | 0.071832 | 0.071832 | 0.0 | 61.42 Neigh | 0.032919 | 0.032919 | 0.032919 | 0.0 | 28.15 Comm | 0.0045981 | 0.0045981 | 0.0045981 | 0.0 | 3.93 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.06 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.10 Other | | 0.007421 | | | 6.35 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4621 -455.70682 -455.70682 -264.99184 -111.01485 16.941086 -700.90175 -455.70682 0 4700 -455.71749 -455.71749 4.4982644 265.66386 -109.7396 -142.42946 -455.71749 0 4740 -455.71834 -455.71834 22.097573 20.466381 34.078058 11.748279 -455.71834 0 Loop time of 0.161682 on 1 procs for 119 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 = -455.706821171 -455.718336981 -455.718336981 Force two-norm initial, final = 0.903334 0.0558096 Force max component initial, final = 0.862424 0.0419161 Final line search alpha, max atom move = 1.90929e-06 8.00299e-08 Iterations, force evaluations = 119 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10061 | 0.10061 | 0.10061 | 0.0 | 62.22 Neigh | 0.044308 | 0.044308 | 0.044308 | 0.0 | 27.40 Comm | 0.0062761 | 0.0062761 | 0.0062761 | 0.0 | 3.88 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.07 Other | | 0.01035 | | | 6.40 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: 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 = 113 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 : 4740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4740 -455.78229 -455.78229 -286.68029 -215.08242 35.420956 -680.37942 -455.78229 0 4787 -455.78629 -455.78629 32.396858 28.111384 31.36135 37.717841 -455.78629 0 Loop time of 0.07477 on 1 procs for 47 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 = -455.782293282 -455.786289691 -455.786289691 Force two-norm initial, final = 0.904304 0.0755377 Force max component initial, final = 0.836971 0.0464137 Final line search alpha, max atom move = 1.60787e-06 7.4627e-08 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050523 | 0.050523 | 0.050523 | 0.0 | 67.57 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 21.92 Comm | 0.0026848 | 0.0026848 | 0.0026848 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.10 Other | | 0.0051 | | | 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: 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 = 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 : 4787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4787 -455.83286 -455.83286 -220.0359 -249.52311 76.969602 -487.55419 -455.83286 0 4800 -455.83516 -455.83516 25.19255 28.941399 44.544192 2.0920579 -455.83516 0 4896 -455.83715 -455.83715 44.239091 49.077296 45.29944 38.340535 -455.83715 0 Loop time of 0.150485 on 1 procs for 109 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 = -455.832864053 -455.837152096 -455.837152096 Force two-norm initial, final = 0.704617 0.0950388 Force max component initial, final = 0.599636 0.0603541 Final line search alpha, max atom move = 8.45825e-07 5.1049e-08 Iterations, force evaluations = 109 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10393 | 0.10393 | 0.10393 | 0.0 | 69.06 Neigh | 0.030084 | 0.030084 | 0.030084 | 0.0 | 19.99 Comm | 0.0054016 | 0.0054016 | 0.0054016 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.10 Other | | 0.0109 | | | 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 = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4896 -455.86498 -455.86498 -122.02064 -231.01477 150.39012 -285.43727 -455.86498 0 4900 -455.86513 -455.86513 -81.407788 14.543927 -37.113539 -221.65375 -455.86513 0 4940 -455.86579 -455.86579 22.781651 4.0318781 51.7758 12.537276 -455.86579 0 Loop time of 0.0873401 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 = -455.864976711 -455.865788014 -455.865788014 Force two-norm initial, final = 0.498273 0.0678818 Force max component initial, final = 0.350993 0.0636421 Final line search alpha, max atom move = 1.8497e-06 1.17719e-07 Iterations, force evaluations = 44 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064804 | 0.064804 | 0.064804 | 0.0 | 74.20 Neigh | 0.012753 | 0.012753 | 0.012753 | 0.0 | 14.60 Comm | 0.0029895 | 0.0029895 | 0.0029895 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.09 Other | | 0.006702 | | | 7.67 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 : 4940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4940 -455.87299 -455.87299 -26.459432 -218.2366 216.33018 -77.471871 -455.87299 0 4943 -455.87311 -455.87311 36.510386 27.204135 34.602938 47.724084 -455.87311 0 Loop time of 0.0188222 on 1 procs for 3 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 = -455.872993754 -455.873106976 -455.873106976 Force two-norm initial, final = 0.391861 0.0898273 Force max component initial, final = 0.268334 0.0586823 Final line search alpha, max atom move = 1.30012e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015956 | 0.015956 | 0.015956 | 0.0 | 84.77 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 3.62 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001586 | | | 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 = 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 : 4943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4943 -455.86405 -455.86405 96.497909 53.581596 77.60902 158.30311 -455.86405 0 4944 -455.86405 -455.86405 96.497909 53.581596 77.60902 158.30311 -455.86405 0 Loop time of 0.0153551 on 1 procs for 1 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 = -455.864045026 -455.864045026 -455.864045026 Force two-norm initial, final = 0.226975 0.226975 Force max component initial, final = 0.194635 0.194635 Final line search alpha, max atom move = 1.95992e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01282 | 0.01282 | 0.01282 | 0.0 | 83.49 Neigh | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 5.49 Comm | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001235 | | | 8.05 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 : 4944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4944 -455.85161 -455.85161 168.76578 -83.955409 291.43147 298.82128 -455.85161 0 4948 -455.85168 -455.85168 7.9606011 10.480904 25.014809 -11.613909 -455.85168 0 Loop time of 0.0203688 on 1 procs for 4 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 = -455.851609386 -455.851678749 -455.851678749 Force two-norm initial, final = 0.525313 0.0560771 Force max component initial, final = 0.367404 0.0307523 Final line search alpha, max atom move = 2.94141e-06 9.04551e-08 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015531 | 0.015531 | 0.015531 | 0.0 | 76.25 Neigh | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 12.76 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001546 | | | 7.59 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 = 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 : 4948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4948 -455.82683 -455.82683 161.6701 -70.595723 269.76549 285.84053 -455.82683 0 4967 -455.82806 -455.82806 83.191958 80.224995 56.10243 113.24845 -455.82806 0 Loop time of 0.043509 on 1 procs for 19 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 = -455.826829905 -455.828064029 -455.828064029 Force two-norm initial, final = 0.509208 0.184921 Force max component initial, final = 0.351478 0.139244 Final line search alpha, max atom move = 2.73959e-07 3.8147e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027908 | 0.027908 | 0.027908 | 0.0 | 64.14 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 25.52 Comm | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.002823 | | | 6.49 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: 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 = 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 : 4967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4967 -455.79726 -455.79726 273.78507 23.825538 302.61918 494.91048 -455.79726 0 5000 -455.79874 -455.79874 -63.966129 -72.407795 -65.14434 -54.346251 -455.79874 0 5003 -455.79874 -455.79874 6.4602785 3.5800293 1.7000441 14.100762 -455.79874 0 Loop time of 0.048645 on 1 procs for 36 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 = -455.797255667 -455.798741186 -455.798741186 Force two-norm initial, final = 0.724933 0.0249508 Force max component initial, final = 0.608585 0.0173373 Final line search alpha, max atom move = 9.80051e-06 1.69914e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033587 | 0.033587 | 0.033587 | 0.0 | 69.05 Neigh | 0.010188 | 0.010188 | 0.010188 | 0.0 | 20.94 Comm | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 3.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003095 | | | 6.36 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: 15600 ave 15600 max 15600 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 : 5003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5003 -455.76727 -455.76727 195.77683 -52.161643 226.92331 412.56882 -455.76727 0 5052 -455.76863 -455.76863 16.155458 24.218423 23.525813 0.72213816 -455.76863 0 Loop time of 0.081955 on 1 procs for 49 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 = -455.767266609 -455.768625277 -455.768625277 Force two-norm initial, final = 0.593179 0.0450722 Force max component initial, final = 0.507414 0.0297964 Final line search alpha, max atom move = 4.43961e-06 1.32285e-07 Iterations, force evaluations = 49 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053686 | 0.053686 | 0.053686 | 0.0 | 65.51 Neigh | 0.019496 | 0.019496 | 0.019496 | 0.0 | 23.79 Comm | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.11 Other | | 0.005644 | | | 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 = 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 : 5052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5052 -455.74056 -455.74056 182.00479 -32.114064 212.09258 366.03585 -455.74056 0 5082 -455.74143 -455.74143 36.564779 28.746544 50.280089 30.667704 -455.74143 0 Loop time of 0.0504591 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 = -455.740564563 -455.741430289 -455.741430289 Force two-norm initial, final = 0.532072 0.0817054 Force max component initial, final = 0.450237 0.0618497 Final line search alpha, max atom move = 8.81219e-07 5.45031e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03379 | 0.03379 | 0.03379 | 0.0 | 66.96 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 22.51 Comm | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.11 Other | | 0.003422 | | | 6.78 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: 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 = 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 : 5082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5082 -455.71928 -455.71928 170.81876 -18.548232 195.77186 335.23264 -455.71928 0 5100 -455.71991 -455.71991 21.628806 24.40669 22.742642 17.737084 -455.71991 0 5110 -455.72009 -455.72009 4.1647962 9.8387202 8.1483092 -5.4926407 -455.72009 0 Loop time of 0.054878 on 1 procs for 28 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 = -455.719279669 -455.720091842 -455.720091842 Force two-norm initial, final = 0.485341 0.0306033 Force max component initial, final = 0.412387 0.0121063 Final line search alpha, max atom move = 7.62939e-06 9.23641e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035375 | 0.035375 | 0.035375 | 0.0 | 64.46 Neigh | 0.013773 | 0.013773 | 0.013773 | 0.0 | 25.10 Comm | 0.002043 | 0.002043 | 0.002043 | 0.0 | 3.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.003613 | | | 6.58 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: 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 = 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 : 5110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5110 -455.70617 -455.70617 98.384915 -18.977011 100.9796 213.15216 -455.70617 0 5155 -455.70693 -455.70693 31.771498 40.552078 26.801013 27.961403 -455.70693 0 Loop time of 0.067728 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 = -455.70616916 -455.706929338 -455.706929338 Force two-norm initial, final = 0.295202 0.0715675 Force max component initial, final = 0.262238 0.049898 Final line search alpha, max atom move = 1.87933e-06 9.37749e-08 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042318 | 0.042318 | 0.042318 | 0.0 | 62.48 Neigh | 0.018463 | 0.018463 | 0.018463 | 0.0 | 27.26 Comm | 0.0026336 | 0.0026336 | 0.0026336 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.10 Other | | 0.004246 | | | 6.27 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: 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 = 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 : 5155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5155 -455.70215 -455.70215 84.910755 36.971635 66.115316 151.64531 -455.70215 0 5164 -455.70221 -455.70221 18.246569 54.014059 -27.157171 27.88282 -455.70221 0 Loop time of 0.0272741 on 1 procs for 9 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 = -455.702146189 -455.702207927 -455.702207927 Force two-norm initial, final = 0.209903 0.0841283 Force max component initial, final = 0.186576 0.0664644 Final line search alpha, max atom move = 1.17126e-06 7.78471e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019758 | 0.019758 | 0.019758 | 0.0 | 72.44 Neigh | 0.0045152 | 0.0045152 | 0.0045152 | 0.0 | 16.55 Comm | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.14 Other | | 0.00196 | | | 7.18 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 = 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 : 5164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5164 -455.70655 -455.70655 29.269544 75.866833 -41.990637 53.932438 -455.70655 0 5165 -455.70655 -455.70655 29.269544 75.866833 -41.990637 53.932438 -455.70655 0 Loop time of 0.0159461 on 1 procs for 1 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 = -455.706547206 -455.706547206 -455.706547206 Force two-norm initial, final = 0.127794 0.127794 Force max component initial, final = 0.0933465 0.0933465 Final line search alpha, max atom move = 4.0866e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014159 | 0.014159 | 0.014159 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.14 Other | | 0.001342 | | | 8.41 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: 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 : 5165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5165 -455.71939 -455.71939 -1.4507532 119.59314 -109.23488 -14.71052 -455.71939 0 5175 -455.71955 -455.71955 2.0586902 -0.58583918 -3.8726075 10.634517 -455.71955 0 Loop time of 0.0288141 on 1 procs for 10 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 = -455.719390381 -455.719553283 -455.719553283 Force two-norm initial, final = 0.206763 0.0217837 Force max component initial, final = 0.147147 0.0130849 Final line search alpha, max atom move = 2.33228e-05 3.05176e-07 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021223 | 0.021223 | 0.021223 | 0.0 | 73.66 Neigh | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 16.29 Comm | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.001901 | | | 6.60 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: 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 : 5175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5175 -455.73953 -455.73953 -70.153481 55.929313 -119.81704 -146.57271 -455.73953 0 5190 -455.73989 -455.73989 41.950979 51.68016 35.643336 38.529443 -455.73989 0 Loop time of 0.030669 on 1 procs for 15 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 = -455.739534926 -455.739892318 -455.739892318 Force two-norm initial, final = 0.253834 0.092443 Force max component initial, final = 0.180342 0.0635756 Final line search alpha, max atom move = 7.57027e-07 4.81285e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023028 | 0.023028 | 0.023028 | 0.0 | 75.09 Neigh | 0.0045135 | 0.0045135 | 0.0045135 | 0.0 | 14.72 Comm | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002107 | | | 6.87 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 = 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 : 5190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5190 -455.76491 -455.76491 -67.861251 109.85625 -122.33988 -191.10013 -455.76491 0 5200 -455.76549 -455.76549 -23.617433 18.764617 29.809373 -119.42629 -455.76549 0 5212 -455.76552 -455.76552 20.525032 16.050199 16.629527 28.89537 -455.76552 0 Loop time of 0.0470359 on 1 procs for 22 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 = -455.7649141 -455.7655249 -455.7655249 Force two-norm initial, final = 0.323132 0.0523906 Force max component initial, final = 0.235111 0.0355536 Final line search alpha, max atom move = 4.3053e-06 1.53069e-07 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030132 | 0.030132 | 0.030132 | 0.0 | 64.06 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 25.76 Comm | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 3.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002959 | | | 6.29 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: 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 : 5212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5212 -455.7928 -455.7928 -118.70614 65.326569 -173.09048 -248.35451 -455.7928 0 5224 -455.79372 -455.79372 43.099898 5.6901276 71.536426 52.073141 -455.79372 0 Loop time of 0.03019 on 1 procs for 12 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 = -455.792799675 -455.793724455 -455.793724455 Force two-norm initial, final = 0.395935 0.115558 Force max component initial, final = 0.305533 0.0880107 Final line search alpha, max atom move = 8.51502e-07 7.49413e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023918 | 0.023918 | 0.023918 | 0.0 | 79.23 Neigh | 0.0029714 | 0.0029714 | 0.0029714 | 0.0 | 9.84 Comm | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.002318 | | | 7.68 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5224 -455.82015 -455.82015 -108.81082 46.033479 -136.71275 -235.75318 -455.82015 0 5238 -455.8212 -455.8212 46.379398 39.641135 53.183598 46.313461 -455.8212 0 Loop time of 0.036577 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 = -455.820146417 -455.821199879 -455.821199879 Force two-norm initial, final = 0.357137 0.109397 Force max component initial, final = 0.29 0.0654203 Final line search alpha, max atom move = 5.83106e-07 3.8147e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02791 | 0.02791 | 0.02791 | 0.0 | 76.30 Neigh | 0.0047128 | 0.0047128 | 0.0047128 | 0.0 | 12.88 Comm | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002729 | | | 7.46 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5238 -455.84314 -455.84314 -87.504732 91.856133 -155.98182 -198.38851 -455.84314 0 5267 -455.84442 -455.84442 54.145303 64.686499 10.890198 86.859213 -455.84442 0 Loop time of 0.058394 on 1 procs for 29 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 = -455.843140797 -455.844422403 -455.844422403 Force two-norm initial, final = 0.343268 0.141714 Force max component initial, final = 0.244013 0.106844 Final line search alpha, max atom move = 3.66187e-07 3.9125e-08 Iterations, force evaluations = 29 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041383 | 0.041383 | 0.041383 | 0.0 | 70.87 Neigh | 0.011103 | 0.011103 | 0.011103 | 0.0 | 19.01 Comm | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.003858 | | | 6.61 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: 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 = 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 : 5267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5267 -455.8573 -455.8573 -21.452144 166.60655 -178.88483 -52.078147 -455.8573 0 5288 -455.85803 -455.85803 19.580181 6.3476122 33.697351 18.695582 -455.85803 0 Loop time of 0.0362508 on 1 procs for 21 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 = -455.857299358 -455.858025046 -455.858025046 Force two-norm initial, final = 0.320242 0.0510565 Force max component initial, final = 0.220004 0.0414534 Final line search alpha, max atom move = 2.79115e-06 1.15703e-07 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028036 | 0.028036 | 0.028036 | 0.0 | 77.34 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 11.93 Comm | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002656 | | | 7.33 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 = 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 : 5288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5288 -455.85657 -455.85657 35.904914 188.4812 -122.29472 41.528257 -455.85657 0 5298 -455.85664 -455.85664 28.783194 42.180383 19.70276 24.466441 -455.85664 0 Loop time of 0.0251791 on 1 procs for 10 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 = -455.856567222 -455.856638306 -455.856638306 Force two-norm initial, final = 0.281745 0.0672266 Force max component initial, final = 0.2318 0.0518638 Final line search alpha, max atom move = 1.47104e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020092 | 0.020092 | 0.020092 | 0.0 | 79.79 Neigh | 0.002454 | 0.002454 | 0.002454 | 0.0 | 9.75 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001836 | | | 7.29 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 : 5298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5298 -455.83578 -455.83578 147.73555 286.93377 -89.165332 245.43822 -455.83578 0 5300 -455.83583 -455.83583 -55.436099 -38.257005 -52.06227 -75.989023 -455.83583 0 5310 -455.83611 -455.83611 3.5868697 -2.3279474 -3.2406161 16.329173 -455.83611 0 Loop time of 0.032306 on 1 procs for 12 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 = -455.835775137 -455.836112429 -455.836112429 Force two-norm initial, final = 0.481899 0.0300412 Force max component initial, final = 0.352881 0.0200816 Final line search alpha, max atom move = 7.62939e-06 1.5321e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023249 | 0.023249 | 0.023249 | 0.0 | 71.97 Neigh | 0.0055788 | 0.0055788 | 0.0055788 | 0.0 | 17.27 Comm | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 3.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002366 | | | 7.32 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: 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 : 5310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5310 -455.79318 -455.79318 210.09532 257.43013 -67.416506 440.27235 -455.79318 0 5329 -455.79471 -455.79471 23.717076 20.434882 8.0495618 42.666783 -455.79471 0 Loop time of 0.037585 on 1 procs for 19 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 = -455.793178887 -455.794705806 -455.794705806 Force two-norm initial, final = 0.648002 0.0646429 Force max component initial, final = 0.54151 0.0524703 Final line search alpha, max atom move = 1.66647e-06 8.74404e-08 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0269 | 0.0269 | 0.0269 | 0.0 | 71.57 Neigh | 0.0069027 | 0.0069027 | 0.0069027 | 0.0 | 18.37 Comm | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.002497 | | | 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: 15624 ave 15624 max 15624 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 : 5329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5329 -455.72986 -455.72986 298.047 249.72326 -13.841978 658.25971 -455.72986 0 5379 -455.73419 -455.73419 29.629964 36.505266 10.007112 42.377514 -455.73419 0 Loop time of 0.081434 on 1 procs for 50 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 = -455.72985938 -455.734185571 -455.734185571 Force two-norm initial, final = 0.897052 0.0712647 Force max component initial, final = 0.809715 0.0521168 Final line search alpha, max atom move = 2.05862e-06 1.07289e-07 Iterations, force evaluations = 50 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054399 | 0.054399 | 0.054399 | 0.0 | 66.80 Neigh | 0.019019 | 0.019019 | 0.019019 | 0.0 | 23.35 Comm | 0.0028164 | 0.0028164 | 0.0028164 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.005133 | | | 6.30 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: 15624 ave 15624 max 15624 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 = 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 : 5379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5379 -455.65322 -455.65322 341.15482 200.21067 24.232629 799.02117 -455.65322 0 5398 -455.65766 -455.65766 57.743604 56.265926 55.805607 61.15928 -455.65766 0 Loop time of 0.051703 on 1 procs for 19 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 = -455.653216625 -455.657656325 -455.657656325 Force two-norm initial, final = 1.04543 0.131515 Force max component initial, final = 0.983035 0.0752198 Final line search alpha, max atom move = 4.83269e-07 3.63514e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034492 | 0.034492 | 0.034492 | 0.0 | 66.71 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 22.98 Comm | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.10 Other | | 0.003431 | | | 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: 15624 ave 15624 max 15624 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 : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -455.5631 -455.5631 393.49064 150.23425 98.178373 932.05931 -455.5631 0 5400 -455.56357 -455.56357 -80.960551 -35.897957 -25.564834 -181.41886 -455.56357 0 5454 -455.57275 -455.57275 16.030828 15.996554 -3.4237864 35.519716 -455.57275 0 Loop time of 0.087924 on 1 procs for 56 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.563096211 -455.572750772 -455.572750772 Force two-norm initial, final = 1.21335 0.0574297 Force max component initial, final = 1.14693 0.0436972 Final line search alpha, max atom move = 2.43155e-06 1.06252e-07 Iterations, force evaluations = 56 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055011 | 0.055011 | 0.055011 | 0.0 | 62.57 Neigh | 0.024408 | 0.024408 | 0.024408 | 0.0 | 27.76 Comm | 0.0032554 | 0.0032554 | 0.0032554 | 0.0 | 3.70 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.07 Other | | 0.00517 | | | 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: 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 = 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 : 5454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5454 -455.47598 -455.47598 347.98596 46.005625 60.495687 937.45657 -455.47598 0 5495 -455.48312 -455.48312 18.756261 25.655774 5.2548958 25.358112 -455.48312 0 Loop time of 0.0761559 on 1 procs for 41 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.475975053 -455.483117584 -455.483117584 Force two-norm initial, final = 1.19162 0.0616407 Force max component initial, final = 1.15388 0.031596 Final line search alpha, max atom move = 2.64157e-06 8.34632e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049973 | 0.049973 | 0.049973 | 0.0 | 65.62 Neigh | 0.018386 | 0.018386 | 0.018386 | 0.0 | 24.14 Comm | 0.0027106 | 0.0027106 | 0.0027106 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.09 Other | | 0.005015 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 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 : 5495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5495 -455.38767 -455.38767 342.85896 15.241203 81.946747 931.38894 -455.38767 0 5500 -455.38926 -455.38926 785.54937 487.01024 291.70966 1577.9282 -455.38926 0 5542 -455.39396 -455.39396 36.928447 30.938926 38.421779 41.424637 -455.39396 0 Loop time of 0.0643659 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 = -455.387672373 -455.39396401 -455.39396401 Force two-norm initial, final = 1.18913 0.0942943 Force max component initial, final = 1.14669 0.0509829 Final line search alpha, max atom move = 1.19368e-06 6.08573e-08 Iterations, force evaluations = 47 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046556 | 0.046556 | 0.046556 | 0.0 | 72.33 Neigh | 0.011214 | 0.011214 | 0.011214 | 0.0 | 17.42 Comm | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.00434 | | | 6.74 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 = 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 : 5542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5542 -455.30328 -455.30328 352.54165 11.231698 119.20786 927.18541 -455.30328 0 5600 -455.31107 -455.31107 -10.814363 -3.7360548 -6.5295426 -22.17749 -455.31107 0 5628 -455.31194 -455.31194 10.75079 13.791194 13.592334 4.8688412 -455.31194 0 Loop time of 0.128801 on 1 procs for 86 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 = -455.303276819 -455.311944337 -455.311944337 Force two-norm initial, final = 1.18065 0.034759 Force max component initial, final = 1.1418 0.016993 Final line search alpha, max atom move = 8.22645e-06 1.39792e-07 Iterations, force evaluations = 86 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080456 | 0.080456 | 0.080456 | 0.0 | 62.47 Neigh | 0.035463 | 0.035463 | 0.035463 | 0.0 | 27.53 Comm | 0.0048909 | 0.0048909 | 0.0048909 | 0.0 | 3.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.08 Other | | 0.007873 | | | 6.11 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: 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 = 88 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 : 5628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5628 -455.23154 -455.23154 318.10906 18.641053 93.618818 842.06732 -455.23154 0 5687 -455.23785 -455.23785 19.268966 -31.30621 37.467805 51.645304 -455.23785 0 Loop time of 0.089026 on 1 procs for 59 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 = -455.231539946 -455.237847629 -455.237847629 Force two-norm initial, final = 1.07936 0.0895842 Force max component initial, final = 1.03727 0.0636042 Final line search alpha, max atom move = 1.19951e-06 7.62939e-08 Iterations, force evaluations = 59 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058816 | 0.058816 | 0.058816 | 0.0 | 66.07 Neigh | 0.021304 | 0.021304 | 0.021304 | 0.0 | 23.93 Comm | 0.0032122 | 0.0032122 | 0.0032122 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.09 Other | | 0.005616 | | | 6.31 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: 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 = 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 : 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 -455.17073 -455.17073 308.3955 -0.61924321 113.30117 812.50457 -455.17073 0 5700 -455.17485 -455.17485 -537.67866 -406.27849 -664.38987 -542.36762 -455.17485 0 5746 -455.17611 -455.17611 15.9613 15.58684 13.353572 18.943487 -455.17611 0 Loop time of 0.0950341 on 1 procs for 59 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 = -455.170734633 -455.176106483 -455.176106483 Force two-norm initial, final = 1.03935 0.0397838 Force max component initial, final = 1.00112 0.0233357 Final line search alpha, max atom move = 4.83948e-06 1.12932e-07 Iterations, force evaluations = 59 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05787 | 0.05787 | 0.05787 | 0.0 | 60.89 Neigh | 0.027737 | 0.027737 | 0.027737 | 0.0 | 29.19 Comm | 0.0036688 | 0.0036688 | 0.0036688 | 0.0 | 3.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.07 Other | | 0.005672 | | | 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: 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 = 68 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 : 5746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5746 -455.12352 -455.12352 268.27901 50.514387 81.675376 672.64727 -455.12352 0 5800 -455.12755 -455.12755 -27.400864 12.591476 -77.752161 -17.041907 -455.12755 0 5811 -455.12765 -455.12765 13.505417 -18.975011 24.310126 35.181136 -455.12765 0 Loop time of 0.0909638 on 1 procs for 65 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 = -455.123524846 -455.127648489 -455.127648489 Force two-norm initial, final = 0.862503 0.0643243 Force max component initial, final = 0.829014 0.0433554 Final line search alpha, max atom move = 2.09721e-06 9.09255e-08 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060976 | 0.060976 | 0.060976 | 0.0 | 67.03 Neigh | 0.021052 | 0.021052 | 0.021052 | 0.0 | 23.14 Comm | 0.0031588 | 0.0031588 | 0.0031588 | 0.0 | 3.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.09 Other | | 0.005681 | | | 6.25 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 = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5811 -455.0898 -455.0898 211.03731 3.6659023 78.79402 550.652 -455.0898 0 5865 -455.09191 -455.09191 33.156644 29.714556 37.973903 31.781474 -455.09191 0 Loop time of 0.0809321 on 1 procs for 54 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 = -455.089800564 -455.091905463 -455.091905463 Force two-norm initial, final = 0.701093 0.0737487 Force max component initial, final = 0.678831 0.046823 Final line search alpha, max atom move = 1.82401e-06 8.54058e-08 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053927 | 0.053927 | 0.053927 | 0.0 | 66.63 Neigh | 0.018876 | 0.018876 | 0.018876 | 0.0 | 23.32 Comm | 0.0029199 | 0.0029199 | 0.0029199 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.09 Other | | 0.005139 | | | 6.35 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 = 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 : 5865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5865 -455.06575 -455.06575 177.74654 40.794292 78.607338 413.83798 -455.06575 0 5900 -455.06673 -455.06673 10.192653 10.8815 18.63324 1.0632194 -455.06673 0 Loop time of 0.063916 on 1 procs for 35 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.065750052 -455.066733685 -455.066733685 Force two-norm initial, final = 0.532395 0.0301014 Force max component initial, final = 0.51026 0.0229789 Final line search alpha, max atom move = 8.06798e-06 1.85393e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041588 | 0.041588 | 0.041588 | 0.0 | 65.07 Neigh | 0.01585 | 0.01585 | 0.01585 | 0.0 | 24.80 Comm | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004072 | | | 6.37 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: 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 = 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 : 5900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5900 -455.05031 -455.05031 103.19635 13.791081 43.349978 252.44799 -455.05031 0 5917 -455.05071 -455.05071 -8.7077219 0.69048726 -14.260878 -12.552775 -455.05071 0 Loop time of 0.04374 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 = -455.050309261 -455.050712412 -455.050712412 Force two-norm initial, final = 0.32361 0.0299108 Force max component initial, final = 0.311314 0.0175879 Final line search alpha, max atom move = 8.16388e-06 1.43586e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032948 | 0.032948 | 0.032948 | 0.0 | 75.33 Neigh | 0.0058024 | 0.0058024 | 0.0058024 | 0.0 | 13.27 Comm | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003555 | | | 8.13 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: 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 = 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 : 5917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5917 -455.04264 -455.04264 37.47059 1.99503 -3.5912227 114.00796 -455.04264 0 5939 -455.04295 -455.04295 80.422954 82.784368 90.279919 68.204574 -455.04295 0 Loop time of 0.053153 on 1 procs for 22 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 = -455.042639504 -455.042954031 -455.042954031 Force two-norm initial, final = 0.148312 0.174285 Force max component initial, final = 0.140606 0.111346 Final line search alpha, max atom move = 2.41625e-07 2.6904e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033555 | 0.033555 | 0.033555 | 0.0 | 63.13 Neigh | 0.013889 | 0.013889 | 0.013889 | 0.0 | 26.13 Comm | 0.0020525 | 0.0020525 | 0.0020525 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.11 Other | | 0.0036 | | | 6.77 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: 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 : 5939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5939 -455.04252 -455.04252 83.17626 85.916975 88.175336 75.43647 -455.04252 0 5940 -455.04252 -455.04252 83.17626 85.916975 88.175336 75.43647 -455.04252 0 Loop time of 0.0136631 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 = -455.042519697 -455.042519697 -455.042519697 Force two-norm initial, final = 0.179331 0.179331 Force max component initial, final = 0.108746 0.108746 Final line search alpha, max atom move = 3.5079e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011515 | 0.011515 | 0.011515 | 0.0 | 84.28 Neigh | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 5.13 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001043 | | | 7.63 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 : 5940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5940 -455.04938 -455.04938 43.219111 90.606631 73.193436 -34.142735 -455.04938 0 5980 -455.04981 -455.04981 4.010803 6.6174094 7.9166342 -2.5016345 -455.04981 0 Loop time of 0.061312 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 = -455.049383285 -455.049805876 -455.049805876 Force two-norm initial, final = 0.155357 0.0182813 Force max component initial, final = 0.111744 0.00976336 Final line search alpha, max atom move = 3.05176e-05 2.97954e-07 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043376 | 0.043376 | 0.043376 | 0.0 | 70.75 Neigh | 0.011523 | 0.011523 | 0.011523 | 0.0 | 18.79 Comm | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.11 Other | | 0.00421 | | | 6.87 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: 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 = 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 : 5980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5980 -455.06403 -455.06403 -78.366785 10.053333 -20.008044 -225.14564 -455.06403 0 6000 -455.06445 -455.06445 -56.927523 -106.48029 -82.503793 18.201517 -455.06445 0 6018 -455.06448 -455.06448 -5.3407064 5.2340312 -15.779618 -5.4765329 -455.06448 0 Loop time of 0.0615749 on 1 procs for 38 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 = -455.064027904 -455.064482824 -455.064482824 Force two-norm initial, final = 0.287818 0.0229108 Force max component initial, final = 0.277675 0.0194591 Final line search alpha, max atom move = 1.35237e-05 2.63159e-07 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047048 | 0.047048 | 0.047048 | 0.0 | 76.41 Neigh | 0.0076711 | 0.0076711 | 0.0076711 | 0.0 | 12.46 Comm | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 3.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.11 Other | | 0.004767 | | | 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: 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 : 6018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6018 -455.087 -455.087 -135.41622 -0.17707586 -58.871942 -347.19965 -455.087 0 6036 -455.0878 -455.0878 46.742514 30.027929 61.234156 48.965457 -455.0878 0 Loop time of 0.032284 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 = -455.086996795 -455.087804116 -455.087804116 Force two-norm initial, final = 0.446244 0.106685 Force max component initial, final = 0.428172 0.0755047 Final line search alpha, max atom move = 6.75411e-07 5.09967e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022908 | 0.022908 | 0.022908 | 0.0 | 70.96 Neigh | 0.0061238 | 0.0061238 | 0.0061238 | 0.0 | 18.97 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002102 | | | 6.51 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: 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 : 6036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6036 -455.11923 -455.11923 -131.3335 8.8945847 3.909584 -406.80466 -455.11923 0 6044 -455.12075 -455.12075 56.923944 56.622815 65.924715 48.224301 -455.12075 0 Loop time of 0.0275881 on 1 procs for 8 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 = -455.119230474 -455.120745986 -455.120745986 Force two-norm initial, final = 0.520543 0.135839 Force max component initial, final = 0.501599 0.0812682 Final line search alpha, max atom move = 6.27798e-07 5.102e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020946 | 0.020946 | 0.020946 | 0.0 | 75.92 Neigh | 0.0035563 | 0.0035563 | 0.0035563 | 0.0 | 12.89 Comm | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.12 Other | | 0.002127 | | | 7.71 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: 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 : 6044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -455.16132 -455.16132 -165.68012 15.594067 -3.3371467 -509.29727 -455.16132 0 6092 -455.16716 -455.16716 10.997534 19.363894 15.621182 -1.9924733 -455.16716 0 Loop time of 0.0760629 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.161320876 -455.1671616 -455.1671616 Force two-norm initial, final = 0.657675 0.0369777 Force max component initial, final = 0.627867 0.0238646 Final line search alpha, max atom move = 6.39389e-06 1.52588e-07 Iterations, force evaluations = 48 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05349 | 0.05349 | 0.05349 | 0.0 | 70.32 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 19.35 Comm | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.08 Other | | 0.005103 | | | 6.71 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: 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 = 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 : 6092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6092 -455.22044 -455.22044 -252.16186 -28.136624 -61.261366 -667.08758 -455.22044 0 6100 -455.2232 -455.2232 35.781357 102.21668 107.54444 -102.41705 -455.2232 0 6178 -455.22613 -455.22613 1.8445744 -5.7818994 0.37169713 10.943925 -455.22613 0 Loop time of 0.127068 on 1 procs for 86 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 = -455.220443299 -455.226131291 -455.226131291 Force two-norm initial, final = 0.852685 0.0213317 Force max component initial, final = 0.822209 0.0134914 Final line search alpha, max atom move = 1.52588e-05 2.05862e-07 Iterations, force evaluations = 86 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083426 | 0.083426 | 0.083426 | 0.0 | 65.65 Neigh | 0.03074 | 0.03074 | 0.03074 | 0.0 | 24.19 Comm | 0.0047317 | 0.0047317 | 0.0047317 | 0.0 | 3.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.07 Other | | 0.008054 | | | 6.34 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: 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 = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6178 -455.29145 -455.29145 -287.11183 -39.565656 -83.275459 -738.49438 -455.29145 0 6200 -455.29577 -455.29577 98.689824 -92.647426 14.42227 374.29463 -455.29577 0 6242 -455.29704 -455.29704 14.801453 16.801684 17.422378 10.180296 -455.29704 0 Loop time of 0.0995719 on 1 procs for 64 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 = -455.291448814 -455.297038256 -455.297038256 Force two-norm initial, final = 0.945706 0.0369101 Force max component initial, final = 0.909971 0.021461 Final line search alpha, max atom move = 8.52761e-06 1.83011e-07 Iterations, force evaluations = 64 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065904 | 0.065904 | 0.065904 | 0.0 | 66.19 Neigh | 0.023113 | 0.023113 | 0.023113 | 0.0 | 23.21 Comm | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 3.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.08 Other | | 0.006757 | | | 6.79 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: 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 = 59 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 : 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 -455.37147 -455.37147 -283.52656 7.3871605 -67.838079 -790.12875 -455.37147 0 6291 -455.37762 -455.37762 5.4325172 29.229737 -23.826713 10.894528 -455.37762 0 Loop time of 0.074347 on 1 procs for 49 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 = -455.371470613 -455.377623745 -455.377623745 Force two-norm initial, final = 1.00639 0.0614623 Force max component initial, final = 0.973308 0.0359871 Final line search alpha, max atom move = 2.12004e-06 7.62939e-08 Iterations, force evaluations = 49 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054732 | 0.054732 | 0.054732 | 0.0 | 73.62 Neigh | 0.011435 | 0.011435 | 0.011435 | 0.0 | 15.38 Comm | 0.0025036 | 0.0025036 | 0.0025036 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.10 Other | | 0.005603 | | | 7.54 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 = 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 : 6291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6291 -455.45689 -455.45689 -301.29898 19.453785 -106.49681 -816.85393 -455.45689 0 6300 -455.46152 -455.46152 -298.21034 -125.22854 -464.28014 -305.12234 -455.46152 0 6319 -455.46322 -455.46322 59.504147 73.236717 48.931003 56.344722 -455.46322 0 Loop time of 0.0451901 on 1 procs for 28 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 = -455.456888001 -455.463216708 -455.463216708 Force two-norm initial, final = 1.05161 0.136721 Force max component initial, final = 1.00595 0.0901338 Final line search alpha, max atom move = 6.14404e-07 5.53786e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031391 | 0.031391 | 0.031391 | 0.0 | 69.46 Neigh | 0.0091712 | 0.0091712 | 0.0091712 | 0.0 | 20.29 Comm | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.002923 | | | 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: 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 : 6319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6319 -455.54224 -455.54224 -254.61946 28.683782 -25.472268 -767.06989 -455.54224 0 6400 -455.55402 -455.55402 62.532599 86.802001 300.94737 -200.15158 -455.55402 0 6432 -455.55562 -455.55562 76.642201 95.964816 38.134176 95.82761 -455.55562 0 Loop time of 0.150289 on 1 procs for 113 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 = -455.542237708 -455.555615518 -455.555615518 Force two-norm initial, final = 0.986005 0.175034 Force max component initial, final = 0.944357 0.118068 Final line search alpha, max atom move = 2.42197e-07 2.85957e-08 Iterations, force evaluations = 113 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10013 | 0.10013 | 0.10013 | 0.0 | 66.63 Neigh | 0.034429 | 0.034429 | 0.034429 | 0.0 | 22.91 Comm | 0.005465 | 0.005465 | 0.005465 | 0.0 | 3.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.11 Other | | 0.01008 | | | 6.71 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: 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 = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6432 -455.63646 -455.63646 -254.24923 -4.8764016 -16.702032 -741.16927 -455.63646 0 6465 -455.64256 -455.64256 20.991845 9.1764537 26.623947 27.175135 -455.64256 0 Loop time of 0.0528581 on 1 procs for 33 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 = -455.636457461 -455.642561858 -455.642561858 Force two-norm initial, final = 0.953703 0.0528435 Force max component initial, final = 0.912183 0.0334585 Final line search alpha, max atom move = 2.28025e-06 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037602 | 0.037602 | 0.037602 | 0.0 | 71.14 Neigh | 0.0095344 | 0.0095344 | 0.0095344 | 0.0 | 18.04 Comm | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003836 | | | 7.26 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: 15600 ave 15600 max 15600 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 : 6465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6465 -455.71525 -455.71525 -301.30497 -159.96981 -2.4429987 -741.50209 -455.71525 0 6500 -455.72096 -455.72096 -21.981861 -64.490764 3.6950269 -5.1498469 -455.72096 0 6537 -455.7217 -455.7217 7.9936249 -5.0864759 11.216848 17.850503 -455.7217 0 Loop time of 0.101104 on 1 procs for 72 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 = -455.715254086 -455.721701016 -455.721701016 Force two-norm initial, final = 0.963903 0.0359405 Force max component initial, final = 0.912384 0.0219721 Final line search alpha, max atom move = 6.94462e-06 1.52588e-07 Iterations, force evaluations = 72 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06448 | 0.06448 | 0.06448 | 0.0 | 63.78 Neigh | 0.026151 | 0.026151 | 0.026151 | 0.0 | 25.87 Comm | 0.0038147 | 0.0038147 | 0.0038147 | 0.0 | 3.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.10 Other | | 0.006541 | | | 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: 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 : 6537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6537 -455.78266 -455.78266 -286.75559 -237.13266 20.268661 -643.40277 -455.78266 0 6588 -455.78686 -455.78686 25.779094 24.27053 24.377967 28.688786 -455.78686 0 Loop time of 0.0726631 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 = -455.782658251 -455.786855233 -455.786855233 Force two-norm initial, final = 0.869713 0.0612155 Force max component initial, final = 0.79149 0.0353017 Final line search alpha, max atom move = 3.14578e-06 1.11051e-07 Iterations, force evaluations = 51 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051552 | 0.051552 | 0.051552 | 0.0 | 70.95 Neigh | 0.013121 | 0.013121 | 0.013121 | 0.0 | 18.06 Comm | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.11 Other | | 0.005413 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 6588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6588 -455.83095 -455.83095 -211.00648 -246.62438 80.653525 -467.04859 -455.83095 0 6600 -455.83254 -455.83254 -35.329117 -35.473483 -53.349141 -17.164727 -455.83254 0 6647 -455.83433 -455.83433 -10.261129 -16.766905 -9.5932089 -4.4232739 -455.83433 0 Loop time of 0.086184 on 1 procs for 59 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 = -455.830946992 -455.834330015 -455.834330015 Force two-norm initial, final = 0.673816 0.033947 Force max component initial, final = 0.574421 0.0206203 Final line search alpha, max atom move = 1.09667e-05 2.26138e-07 Iterations, force evaluations = 59 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060161 | 0.060161 | 0.060161 | 0.0 | 69.81 Neigh | 0.016789 | 0.016789 | 0.016789 | 0.0 | 19.48 Comm | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.09 Other | | 0.00614 | | | 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: 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 = 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 : 6647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6647 -455.85877 -455.85877 -158.31152 -284.74194 103.04471 -293.23733 -455.85877 0 6666 -455.85941 -455.85941 16.789431 18.514918 15.181759 16.671618 -455.85941 0 Loop time of 0.0297921 on 1 procs for 19 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 = -455.858772169 -455.859407234 -455.859407234 Force two-norm initial, final = 0.52568 0.0393587 Force max component initial, final = 0.360602 0.0227713 Final line search alpha, max atom move = 4.2905e-06 9.77004e-08 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022553 | 0.022553 | 0.022553 | 0.0 | 75.70 Neigh | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 13.57 Comm | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002172 | | | 7.29 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 = 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 : 6666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6666 -455.86335 -455.86335 -17.578945 -192.65697 182.19406 -42.273932 -455.86335 0 6669 -455.86344 -455.86344 43.997471 38.21729 44.112776 49.662348 -455.86344 0 Loop time of 0.018522 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 = -455.863354292 -455.863443452 -455.863443452 Force two-norm initial, final = 0.331355 0.0982927 Force max component initial, final = 0.23689 0.0610653 Final line search alpha, max atom move = 1.24938e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015341 | 0.015341 | 0.015341 | 0.0 | 82.83 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 5.48 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001585 | | | 8.55 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 : 6669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6669 -455.84843 -455.84843 138.3223 80.181401 105.96516 228.82035 -455.84843 0 6673 -455.84844 -455.84844 30.169214 19.972895 27.535282 42.999466 -455.84844 0 Loop time of 0.0230861 on 1 procs for 4 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 = -455.848426057 -455.848439356 -455.848439356 Force two-norm initial, final = 0.327421 0.0766374 Force max component initial, final = 0.281346 0.0528675 Final line search alpha, max atom move = 1.61791e-06 8.55349e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017112 | 0.017112 | 0.017112 | 0.0 | 74.12 Neigh | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 15.00 Comm | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001704 | | | 7.38 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 = 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 : 6673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6673 -455.83174 -455.83174 113.9927 -113.26577 237.71978 217.5241 -455.83174 0 6685 -455.83229 -455.83229 25.880578 23.523427 24.779153 29.339154 -455.83229 0 Loop time of 0.024008 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 = -455.831744336 -455.832294201 -455.832294201 Force two-norm initial, final = 0.429953 0.0625063 Force max component initial, final = 0.292307 0.0360735 Final line search alpha, max atom move = 2.77102e-06 9.99605e-08 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017169 | 0.017169 | 0.017169 | 0.0 | 71.51 Neigh | 0.0043399 | 0.0043399 | 0.0043399 | 0.0 | 18.08 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001608 | | | 6.70 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 = 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 : 6685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6685 -455.80492 -455.80492 182.01606 -53.540325 253.5693 346.0192 -455.80492 0 6700 -455.80577 -455.80577 100.58022 65.012493 133.14681 103.58136 -455.80577 0 6702 -455.80577 -455.80577 24.089644 11.447108 41.034513 19.787313 -455.80577 0 Loop time of 0.0381331 on 1 procs for 17 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 = -455.804919535 -455.805769928 -455.805769928 Force two-norm initial, final = 0.539873 0.0623639 Force max component initial, final = 0.425498 0.0504587 Final line search alpha, max atom move = 3.02402e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02917 | 0.02917 | 0.02917 | 0.0 | 76.49 Neigh | 0.0045493 | 0.0045493 | 0.0045493 | 0.0 | 11.93 Comm | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 3.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.11 Other | | 0.003064 | | | 8.04 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 = 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 : 6702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6702 -455.77297 -455.77297 211.96265 -46.701915 270.51284 412.07703 -455.77297 0 6741 -455.77477 -455.77477 5.3043684 -13.391214 1.8724817 27.431837 -455.77477 0 Loop time of 0.0567429 on 1 procs for 39 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 = -455.772972736 -455.774770813 -455.774770813 Force two-norm initial, final = 0.623618 0.0407872 Force max component initial, final = 0.506779 0.0337325 Final line search alpha, max atom move = 4.82222e-06 1.62665e-07 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038728 | 0.038728 | 0.038728 | 0.0 | 68.25 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 21.39 Comm | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.00378 | | | 6.66 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 = 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 : 6741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6741 -455.74215 -455.74215 191.40834 -68.823481 212.25286 430.79565 -455.74215 0 6771 -455.74356 -455.74356 5.8109527 3.3573493 -3.3818632 17.457372 -455.74356 0 Loop time of 0.0549228 on 1 procs for 30 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 = -455.742147269 -455.743557385 -455.743557385 Force two-norm initial, final = 0.610349 0.0292759 Force max component initial, final = 0.529869 0.0214685 Final line search alpha, max atom move = 7.62939e-06 1.63792e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03531 | 0.03531 | 0.03531 | 0.0 | 64.29 Neigh | 0.013828 | 0.013828 | 0.013828 | 0.0 | 25.18 Comm | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003678 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 6771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6771 -455.71464 -455.71464 170.21566 -51.308317 175.4704 386.48491 -455.71464 0 6800 -455.71601 -455.71601 7.6354626 54.018364 -129.45494 98.342962 -455.71601 0 6817 -455.71616 -455.71616 6.7976933 23.017785 -12.618093 9.9933874 -455.71616 0 Loop time of 0.080693 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 = -455.714635709 -455.716159805 -455.716159805 Force two-norm initial, final = 0.538443 0.038388 Force max component initial, final = 0.475425 0.0283236 Final line search alpha, max atom move = 5.7679e-06 1.63368e-07 Iterations, force evaluations = 46 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054026 | 0.054026 | 0.054026 | 0.0 | 66.95 Neigh | 0.018074 | 0.018074 | 0.018074 | 0.0 | 22.40 Comm | 0.0028999 | 0.0028999 | 0.0028999 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.09 Other | | 0.005597 | | | 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 = 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 : 6817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6817 -455.69417 -455.69417 136.67655 -21.362274 122.18506 309.20688 -455.69417 0 6863 -455.69497 -455.69497 66.683922 23.613394 89.98276 86.455613 -455.69497 0 Loop time of 0.0707028 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 = -455.69416931 -455.694970075 -455.694970075 Force two-norm initial, final = 0.417036 0.156637 Force max component initial, final = 0.380405 0.110715 Final line search alpha, max atom move = 3.74327e-07 4.14435e-08 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049091 | 0.049091 | 0.049091 | 0.0 | 69.43 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 19.71 Comm | 0.0024683 | 0.0024683 | 0.0024683 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005152 | | | 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: 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 = 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 : 6863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6863 -455.68134 -455.68134 158.05601 -1.9939322 176.87435 299.2876 -455.68134 0 6875 -455.68159 -455.68159 44.406185 63.892168 19.836283 49.490103 -455.68159 0 Loop time of 0.029597 on 1 procs for 12 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.681344048 -455.681588688 -455.681588688 Force two-norm initial, final = 0.431444 0.104668 Force max component initial, final = 0.368221 0.0786285 Final line search alpha, max atom move = 6.89913e-07 5.42469e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021494 | 0.021494 | 0.021494 | 0.0 | 72.62 Neigh | 0.0048101 | 0.0048101 | 0.0048101 | 0.0 | 16.25 Comm | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002269 | | | 7.67 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 = 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 : 6875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6875 -455.67712 -455.67712 94.946378 61.82453 55.459234 167.55537 -455.67712 0 6876 -455.67712 -455.67712 94.946378 61.82453 55.459234 167.55537 -455.67712 0 Loop time of 0.0184259 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 = -455.677121982 -455.677121982 -455.677121982 Force two-norm initial, final = 0.232245 0.232245 Force max component initial, final = 0.206163 0.206163 Final line search alpha, max atom move = 1.85033e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015453 | 0.015453 | 0.015453 | 0.0 | 83.86 Neigh | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 4.23 Comm | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001616 | | | 8.77 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: 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 : 6876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6876 -455.68199 -455.68199 103.28487 84.421575 38.944242 186.48879 -455.68199 0 6887 -455.68214 -455.68214 16.193534 20.953442 -1.9968942 29.624053 -455.68214 0 Loop time of 0.026278 on 1 procs for 11 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 = -455.681987573 -455.68213867 -455.68213867 Force two-norm initial, final = 0.25846 0.0529042 Force max component initial, final = 0.229459 0.0364485 Final line search alpha, max atom move = 2.21847e-06 8.086e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019744 | 0.019744 | 0.019744 | 0.0 | 75.13 Neigh | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 14.55 Comm | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.001829 | | | 6.96 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -455.69572 -455.69572 -18.053541 64.232507 -68.663631 -49.729499 -455.69572 0 6900 -455.69584 -455.69584 -1.7254461 13.718939 -19.52126 0.6259825 -455.69584 0 6915 -455.69595 -455.69595 41.739457 58.155249 27.803182 39.259941 -455.69595 0 Loop time of 0.0410521 on 1 procs for 28 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 = -455.695717098 -455.695953945 -455.695953945 Force two-norm initial, final = 0.136676 0.0935421 Force max component initial, final = 0.0844896 0.0715519 Final line search alpha, max atom move = 1.03804e-06 7.42735e-08 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030605 | 0.030605 | 0.030605 | 0.0 | 74.55 Neigh | 0.0061707 | 0.0061707 | 0.0061707 | 0.0 | 15.03 Comm | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 3.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002843 | | | 6.92 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: 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 : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -455.71683 -455.71683 -33.095942 113.76768 -84.528658 -128.52685 -455.71683 0 6929 -455.71707 -455.71707 80.271904 -41.284534 163.61545 118.48479 -455.71707 0 Loop time of 0.033087 on 1 procs for 14 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 = -455.71682944 -455.717069866 -455.717069866 Force two-norm initial, final = 0.243114 0.254096 Force max component initial, final = 0.158144 0.20135 Final line search alpha, max atom move = 1.89456e-07 3.8147e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024707 | 0.024707 | 0.024707 | 0.0 | 74.67 Neigh | 0.0049818 | 0.0049818 | 0.0049818 | 0.0 | 15.06 Comm | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.00225 | | | 6.80 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: 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 : 6929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6929 -455.74313 -455.74313 -31.650639 15.198097 12.78728 -122.93729 -455.74313 0 6932 -455.74315 -455.74315 29.709377 25.914024 27.334285 35.879821 -455.74315 0 Loop time of 0.020206 on 1 procs for 3 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 = -455.743127685 -455.743148745 -455.743148745 Force two-norm initial, final = 0.17761 0.109566 Force max component initial, final = 0.151255 0.0441485 Final line search alpha, max atom move = 8.64061e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015827 | 0.015827 | 0.015827 | 0.0 | 78.33 Neigh | 0.002213 | 0.002213 | 0.002213 | 0.0 | 10.95 Comm | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001455 | | | 7.20 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 = 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 : 6932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6932 -455.77063 -455.77063 -107.34705 70.815619 -146.09432 -246.76246 -455.77063 0 6946 -455.77292 -455.77292 59.768801 53.329677 94.389425 31.587302 -455.77292 0 Loop time of 0.028594 on 1 procs for 14 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 = -455.770631609 -455.77291873 -455.77291873 Force two-norm initial, final = 0.408357 0.149567 Force max component initial, final = 0.303592 0.116129 Final line search alpha, max atom move = 3.28487e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022013 | 0.022013 | 0.022013 | 0.0 | 76.98 Neigh | 0.0037034 | 0.0037034 | 0.0037034 | 0.0 | 12.95 Comm | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.001915 | | | 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 : 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 -455.80052 -455.80052 -90.071032 93.051141 -98.276055 -264.98818 -455.80052 0 6967 -455.80258 -455.80258 61.582279 48.966379 75.177 60.603458 -455.80258 0 Loop time of 0.0411739 on 1 procs for 21 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 = -455.800521095 -455.802581691 -455.802581691 Force two-norm initial, final = 0.392027 0.139476 Force max component initial, final = 0.325977 0.0924771 Final line search alpha, max atom move = 4.83487e-07 4.47115e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030564 | 0.030564 | 0.030564 | 0.0 | 74.23 Neigh | 0.0062499 | 0.0062499 | 0.0062499 | 0.0 | 15.18 Comm | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002954 | | | 7.18 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 = 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 : 6967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6967 -455.82659 -455.82659 -70.992223 104.04892 -120.72553 -196.30006 -455.82659 0 6998 -455.82793 -455.82793 3.8277488 1.1801125 14.792439 -4.4893054 -455.82793 0 Loop time of 0.0562131 on 1 procs for 31 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 = -455.826592169 -455.827927978 -455.827927978 Force two-norm initial, final = 0.333342 0.0317263 Force max component initial, final = 0.241455 0.0181964 Final line search alpha, max atom move = 8.10207e-06 1.47428e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03941 | 0.03941 | 0.03941 | 0.0 | 70.11 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 19.32 Comm | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.10 Other | | 0.003912 | | | 6.96 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 = 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 : 6998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6998 -455.84373 -455.84373 -76.228148 105.21977 -169.91784 -163.98637 -455.84373 0 7000 -455.84379 -455.84379 -39.414505 -43.787963 -52.685058 -21.770493 -455.84379 0 7015 -455.84396 -455.84396 13.372832 2.9875162 -4.1352572 41.266237 -455.84396 0 Loop time of 0.0429749 on 1 procs for 17 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 = -455.843734607 -455.843957266 -455.843957266 Force two-norm initial, final = 0.321414 0.056393 Force max component initial, final = 0.208993 0.0507609 Final line search alpha, max atom move = 3.00601e-06 1.52588e-07 Iterations, force evaluations = 17 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02931 | 0.02931 | 0.02931 | 0.0 | 68.20 Neigh | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 21.74 Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 3.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002762 | | | 6.43 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: 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 = 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 : 7015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7015 -455.84547 -455.84547 19.257152 175.09277 -156.20521 38.883895 -455.84547 0 7020 -455.84551 -455.84551 5.8222202 -6.8750357 -5.1318528 29.473549 -455.84551 0 Loop time of 0.0231831 on 1 procs for 5 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 = -455.845469504 -455.845505427 -455.845505427 Force two-norm initial, final = 0.293487 0.0444621 Force max component initial, final = 0.215346 0.0362499 Final line search alpha, max atom move = 4.93305e-06 1.78822e-07 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017971 | 0.017971 | 0.017971 | 0.0 | 77.52 Neigh | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 11.77 Comm | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001749 | | | 7.55 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: 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 : 7020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7020 -455.82788 -455.82788 107.85522 221.57817 -116.37127 218.35874 -455.82788 0 7032 -455.82819 -455.82819 19.592538 19.577706 20.823152 18.376757 -455.82819 0 Loop time of 0.0312891 on 1 procs for 12 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 = -455.827876272 -455.828193236 -455.828193236 Force two-norm initial, final = 0.414237 0.0463377 Force max component initial, final = 0.272521 0.0256193 Final line search alpha, max atom move = 3.79497e-06 9.72244e-08 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023332 | 0.023332 | 0.023332 | 0.0 | 74.57 Neigh | 0.004657 | 0.004657 | 0.004657 | 0.0 | 14.88 Comm | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002251 | | | 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: 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 : 7032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7032 -455.78863 -455.78863 208.23799 263.77234 -47.521088 408.46272 -455.78863 0 7046 -455.78976 -455.78976 58.162058 60.582589 52.839331 61.064254 -455.78976 0 Loop time of 0.042906 on 1 procs for 14 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 = -455.788631005 -455.789756155 -455.789756155 Force two-norm initial, final = 0.614777 0.131726 Force max component initial, final = 0.502399 0.0750969 Final line search alpha, max atom move = 6.29839e-07 4.72989e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031094 | 0.031094 | 0.031094 | 0.0 | 72.47 Neigh | 0.0071735 | 0.0071735 | 0.0071735 | 0.0 | 16.72 Comm | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.12 Other | | 0.003063 | | | 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: 15624 ave 15624 max 15624 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 : 7046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7046 -455.72889 -455.72889 313.01856 275.83456 25.805214 637.4159 -455.72889 0 7076 -455.73177 -455.73177 5.5773451 9.9756437 2.4675896 4.2888019 -455.73177 0 Loop time of 0.050626 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 = -455.728890138 -455.73176783 -455.73176783 Force two-norm initial, final = 0.873998 0.0318288 Force max component initial, final = 0.784079 0.0122732 Final line search alpha, max atom move = 6.21632e-06 7.62939e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035675 | 0.035675 | 0.035675 | 0.0 | 70.47 Neigh | 0.0098236 | 0.0098236 | 0.0098236 | 0.0 | 19.40 Comm | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003354 | | | 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 = 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 : 7076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7076 -455.65316 -455.65316 301.52607 164.71826 9.2549841 730.60496 -455.65316 0 7100 -455.65783 -455.65783 40.655596 -4.6655569 21.599184 105.03316 -455.65783 0 7121 -455.65825 -455.65825 28.343484 17.012146 29.505687 38.51262 -455.65825 0 Loop time of 0.0615621 on 1 procs for 45 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.6531569 -455.658249363 -455.658249363 Force two-norm initial, final = 0.952104 0.0655192 Force max component initial, final = 0.898887 0.047371 Final line search alpha, max atom move = 1.84172e-06 8.7244e-08 Iterations, force evaluations = 45 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041434 | 0.041434 | 0.041434 | 0.0 | 67.30 Neigh | 0.014224 | 0.014224 | 0.014224 | 0.0 | 23.11 Comm | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 3.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.003679 | | | 5.98 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: 15600 ave 15600 max 15600 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 : 7121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7121 -455.56823 -455.56823 345.06694 102.98838 65.814217 866.39823 -455.56823 0 7152 -455.57395 -455.57395 82.217165 135.96607 13.563479 97.121945 -455.57395 0 Loop time of 0.0556691 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 = -455.568226917 -455.573950157 -455.573950157 Force two-norm initial, final = 1.11258 0.210384 Force max component initial, final = 1.06616 0.167402 Final line search alpha, max atom move = 1.8316e-07 3.06613e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037994 | 0.037994 | 0.037994 | 0.0 | 68.25 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 21.92 Comm | 0.0019078 | 0.0019078 | 0.0019078 | 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 | | 0.003511 | | | 6.31 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 = 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 : 7152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7152 -455.47683 -455.47683 407.46003 160.37007 72.155344 989.85466 -455.47683 0 7199 -455.48501 -455.48501 48.281885 65.84466 29.473455 49.527539 -455.48501 0 Loop time of 0.081676 on 1 procs for 47 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 = -455.476831944 -455.485005222 -455.485005222 Force two-norm initial, final = 1.27935 0.112547 Force max component initial, final = 1.21831 0.0810814 Final line search alpha, max atom move = 6.55459e-07 5.31455e-08 Iterations, force evaluations = 47 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056458 | 0.056458 | 0.056458 | 0.0 | 69.12 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 20.23 Comm | 0.0029056 | 0.0029056 | 0.0029056 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.09 Other | | 0.005715 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 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 = 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 : 7199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7199 -455.38814 -455.38814 367.71483 48.483474 102.29616 952.36484 -455.38814 0 7200 -455.38837 -455.38837 -399.73696 -607.64654 -565.66396 -25.900375 -455.38837 0 7267 -455.3983 -455.3983 -43.374682 -46.893876 -59.0444 -24.185769 -455.3983 0 Loop time of 0.108852 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 = -455.388144204 -455.398303787 -455.398303787 Force two-norm initial, final = 1.22041 0.105243 Force max component initial, final = 1.17247 0.0727105 Final line search alpha, max atom move = 8.20016e-07 5.96238e-08 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065809 | 0.065809 | 0.065809 | 0.0 | 60.46 Neigh | 0.032092 | 0.032092 | 0.032092 | 0.0 | 29.48 Comm | 0.0042849 | 0.0042849 | 0.0042849 | 0.0 | 3.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.09 Other | | 0.006545 | | | 6.01 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 = 78 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 : 7267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7267 -455.3092 -455.3092 265.55577 -67.488859 20.942964 843.2132 -455.3092 0 7300 -455.3148 -455.3148 -12.096904 -21.013537 -29.955965 14.678789 -455.3148 0 7345 -455.31596 -455.31596 71.867944 79.179963 46.11636 90.307508 -455.31596 0 Loop time of 0.10679 on 1 procs for 78 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 = -455.309202587 -455.315955229 -455.315955229 Force two-norm initial, final = 1.07395 0.159301 Force max component initial, final = 1.03842 0.111178 Final line search alpha, max atom move = 3.95209e-07 4.39384e-08 Iterations, force evaluations = 78 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072457 | 0.072457 | 0.072457 | 0.0 | 67.85 Neigh | 0.02339 | 0.02339 | 0.02339 | 0.0 | 21.90 Comm | 0.003921 | 0.003921 | 0.003921 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.08 Other | | 0.006918 | | | 6.48 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: 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 = 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 : 7345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7345 -455.23676 -455.23676 374.36714 84.000029 126.64952 912.45187 -455.23676 0 7393 -455.24221 -455.24221 36.770058 49.621117 21.800846 38.88821 -455.24221 0 Loop time of 0.0832469 on 1 procs for 48 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 = -455.236763503 -455.242206106 -455.242206106 Force two-norm initial, final = 1.1678 0.0864331 Force max component initial, final = 1.12391 0.0611511 Final line search alpha, max atom move = 9.86947e-07 6.03529e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054657 | 0.054657 | 0.054657 | 0.0 | 65.66 Neigh | 0.020036 | 0.020036 | 0.020036 | 0.0 | 24.07 Comm | 0.0030448 | 0.0030448 | 0.0030448 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005446 | | | 6.54 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: 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 = 48 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 : 7393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7393 -455.1752 -455.1752 323.04668 78.607454 98.879698 791.65288 -455.1752 0 7400 -455.17845 -455.17845 -319.3303 -559.39152 -652.93772 254.33834 -455.17845 0 7436 -455.18063 -455.18063 3.5474831 20.492798 -47.126469 37.276121 -455.18063 0 Loop time of 0.0679359 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 = -455.175199195 -455.180633006 -455.180633006 Force two-norm initial, final = 1.01867 0.0838004 Force max component initial, final = 0.975388 0.05808 Final line search alpha, max atom move = 1.32111e-06 7.67301e-08 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044488 | 0.044488 | 0.044488 | 0.0 | 65.49 Neigh | 0.016773 | 0.016773 | 0.016773 | 0.0 | 24.69 Comm | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 3.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.10 Other | | 0.004065 | | | 5.98 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: 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 = 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 : 7436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436 -455.12797 -455.12797 252.8561 53.026805 21.918687 683.6228 -455.12797 0 7500 -455.13301 -455.13301 -134.90089 -8.4833173 -234.91216 -161.30718 -455.13301 0 7518 -455.13324 -455.13324 14.071158 14.523275 19.973008 7.717193 -455.13324 0 Loop time of 0.110515 on 1 procs for 82 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 = -455.127973155 -455.133239768 -455.133239768 Force two-norm initial, final = 0.869268 0.0347161 Force max component initial, final = 0.842524 0.0246239 Final line search alpha, max atom move = 6.19673e-06 1.52588e-07 Iterations, force evaluations = 82 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073702 | 0.073702 | 0.073702 | 0.0 | 66.69 Neigh | 0.025862 | 0.025862 | 0.025862 | 0.0 | 23.40 Comm | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 3.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.08 Other | | 0.006955 | | | 6.29 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: 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 = 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 : 7518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7518 -455.09509 -455.09509 210.50284 36.147208 75.725926 519.63538 -455.09509 0 7570 -455.09747 -455.09747 43.49298 46.398721 62.765841 21.314378 -455.09747 0 Loop time of 0.0721021 on 1 procs for 52 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.09509094 -455.097469113 -455.097469113 Force two-norm initial, final = 0.666048 0.101359 Force max component initial, final = 0.640571 0.0773909 Final line search alpha, max atom move = 9.85825e-07 7.62939e-08 Iterations, force evaluations = 52 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049109 | 0.049109 | 0.049109 | 0.0 | 68.11 Neigh | 0.016034 | 0.016034 | 0.016034 | 0.0 | 22.24 Comm | 0.002476 | 0.002476 | 0.002476 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.10 Other | | 0.004415 | | | 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: 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 = 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 : 7570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7570 -455.07135 -455.07135 186.96711 58.123987 104.3901 398.38726 -455.07135 0 7600 -455.07224 -455.07224 -31.316101 -96.727344 22.360537 -19.581498 -455.07224 0 7605 -455.07227 -455.07227 15.263809 -5.8467171 22.837778 28.800367 -455.07227 0 Loop time of 0.0649621 on 1 procs for 35 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 = -455.071351751 -455.072270366 -455.072270366 Force two-norm initial, final = 0.523039 0.0494822 Force max component initial, final = 0.491191 0.0355074 Final line search alpha, max atom move = 4.01931e-06 1.42715e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044862 | 0.044862 | 0.044862 | 0.0 | 69.06 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 20.30 Comm | 0.002188 | 0.002188 | 0.002188 | 0.0 | 3.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.004645 | | | 7.15 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: 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 = 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 : 7605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7605 -455.05586 -455.05586 107.55558 -1.5837178 47.903367 276.34709 -455.05586 0 7631 -455.05636 -455.05636 32.141766 21.940204 62.769523 11.715572 -455.05636 0 Loop time of 0.0443389 on 1 procs for 26 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 = -455.055860216 -455.05636326 -455.05636326 Force two-norm initial, final = 0.352079 0.0854134 Force max component initial, final = 0.340773 0.0774133 Final line search alpha, max atom move = 1.22908e-06 9.51468e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031725 | 0.031725 | 0.031725 | 0.0 | 71.55 Neigh | 0.0081127 | 0.0081127 | 0.0081127 | 0.0 | 18.30 Comm | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.00295 | | | 6.65 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: 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 = 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 : 7631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7631 -455.0485 -455.0485 77.09081 24.543932 73.362409 133.36609 -455.0485 0 7653 -455.04879 -455.04879 -5.9570415 -18.808987 -6.7055851 7.6434478 -455.04879 0 Loop time of 0.0363431 on 1 procs for 22 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 = -455.048501744 -455.04878974 -455.04878974 Force two-norm initial, final = 0.193574 0.0333232 Force max component initial, final = 0.164471 0.0231977 Final line search alpha, max atom move = 7.5697e-06 1.756e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025536 | 0.025536 | 0.025536 | 0.0 | 70.26 Neigh | 0.0072145 | 0.0072145 | 0.0072145 | 0.0 | 19.85 Comm | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.002316 | | | 6.37 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: 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 = 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 : 7653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7653 -455.04869 -455.04869 -5.1700774 -15.660452 -9.2656113 9.4158308 -455.04869 0 7660 -455.04869 -455.04869 6.1686811 5.5287908 6.8062143 6.1710382 -455.04869 0 Loop time of 0.0350089 on 1 procs for 7 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 = -455.048691346 -455.048692032 -455.048692032 Force two-norm initial, final = 0.0323172 0.0240703 Force max component initial, final = 0.0193143 0.0083942 Final line search alpha, max atom move = 1.52588e-05 1.28085e-07 Iterations, force evaluations = 7 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026458 | 0.026458 | 0.026458 | 0.0 | 75.58 Neigh | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 13.32 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.12 Other | | 0.002719 | | | 7.77 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 = 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 : 7660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7660 -455.05607 -455.05607 -36.424508 9.4759336 -8.968884 -109.78057 -455.05607 0 7680 -455.05622 -455.05622 -26.461976 -38.050011 11.098966 -52.434881 -455.05622 0 Loop time of 0.039314 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 = -455.056071925 -455.056220453 -455.056220453 Force two-norm initial, final = 0.143102 0.0822102 Force max component initial, final = 0.135393 0.0646694 Final line search alpha, max atom move = 1.21212e-06 7.83871e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028478 | 0.028478 | 0.028478 | 0.0 | 72.44 Neigh | 0.0066152 | 0.0066152 | 0.0066152 | 0.0 | 16.83 Comm | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.002815 | | | 7.16 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7680 -455.07136 -455.07136 -113.66001 -36.540039 -18.785183 -285.6548 -455.07136 0 7700 -455.07176 -455.07176 24.209337 8.1473793 36.317053 28.163579 -455.07176 0 7702 -455.07176 -455.07176 5.448845 -8.5129593 15.892146 8.9673487 -455.07176 0 Loop time of 0.041039 on 1 procs for 22 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 = -455.071358079 -455.07176428 -455.07176428 Force two-norm initial, final = 0.361535 0.0299159 Force max component initial, final = 0.352292 0.0195966 Final line search alpha, max atom move = 7.78645e-06 1.52588e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030737 | 0.030737 | 0.030737 | 0.0 | 74.90 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 14.12 Comm | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 3.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.12 Other | | 0.003065 | | | 7.47 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: 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 : 7702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7702 -455.09526 -455.09526 -128.02163 -14.673652 -28.671799 -340.71943 -455.09526 0 7758 -455.09626 -455.09626 -12.563988 -23.218853 -21.61009 7.136979 -455.09626 0 Loop time of 0.086365 on 1 procs for 56 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 = -455.095261182 -455.096259169 -455.096259169 Force two-norm initial, final = 0.435115 0.0407229 Force max component initial, final = 0.420159 0.0286267 Final line search alpha, max atom move = 6.51169e-06 1.86408e-07 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054575 | 0.054575 | 0.054575 | 0.0 | 63.19 Neigh | 0.022982 | 0.022982 | 0.022982 | 0.0 | 26.61 Comm | 0.0032959 | 0.0032959 | 0.0032959 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.07 Other | | 0.005449 | | | 6.31 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: 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 = 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 : 7758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -455.1293 -455.1293 -194.59562 -43.487484 -80.651088 -459.6483 -455.1293 0 7775 -455.13064 -455.13064 3.5642678 5.4513466 -0.3908172 5.632274 -455.13064 0 Loop time of 0.0360639 on 1 procs for 17 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 = -455.129302465 -455.13064055 -455.13064055 Force two-norm initial, final = 0.592602 0.0381339 Force max component initial, final = 0.566744 0.0124531 Final line search alpha, max atom move = 7.62939e-06 9.50099e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025884 | 0.025884 | 0.025884 | 0.0 | 71.77 Neigh | 0.0065706 | 0.0065706 | 0.0065706 | 0.0 | 18.22 Comm | 0.001241 | 0.001241 | 0.001241 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.00234 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7775 -455.17323 -455.17323 -222.87046 -33.833038 -71.743926 -563.03441 -455.17323 0 7800 -455.17669 -455.17669 -143.60819 -201.33761 4.9608677 -234.44783 -455.17669 0 7828 -455.1773 -455.1773 -12.885799 -29.862173 6.3730095 -15.168235 -455.1773 0 Loop time of 0.081866 on 1 procs for 53 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 = -455.173228436 -455.177296641 -455.177296641 Force two-norm initial, final = 0.722077 0.0492028 Force max component initial, final = 0.694092 0.0367996 Final line search alpha, max atom move = 5.0151e-06 1.84554e-07 Iterations, force evaluations = 53 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053436 | 0.053436 | 0.053436 | 0.0 | 65.27 Neigh | 0.02026 | 0.02026 | 0.02026 | 0.0 | 24.75 Comm | 0.0030303 | 0.0030303 | 0.0030303 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.005053 | | | 6.17 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 = 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 : 7828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7828 -455.232 -455.232 -278.24515 -75.756437 -73.493812 -685.4852 -455.232 0 7855 -455.23566 -455.23566 16.636482 -7.3794894 5.6261808 51.662755 -455.23566 0 Loop time of 0.0549481 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 = -455.232000466 -455.235655765 -455.235655765 Force two-norm initial, final = 0.876981 0.0777928 Force max component initial, final = 0.844849 0.06369 Final line search alpha, max atom move = 1.26336e-06 8.04636e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035858 | 0.035858 | 0.035858 | 0.0 | 65.26 Neigh | 0.013618 | 0.013618 | 0.013618 | 0.0 | 24.78 Comm | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.003412 | | | 6.21 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: 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 = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7855 -455.29931 -455.29931 -266.13055 -41.575652 -78.922403 -677.89358 -455.29931 0 7900 -455.30723 -455.30723 -199.16011 -294.58466 45.297464 -348.19312 -455.30723 0 7904 -455.30733 -455.30733 -2.7325486 -15.393966 -27.189511 34.385831 -455.30733 0 Loop time of 0.0794871 on 1 procs for 49 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 = -455.299310567 -455.307333267 -455.307333267 Force two-norm initial, final = 0.879541 0.0711414 Force max component initial, final = 0.835272 0.0423783 Final line search alpha, max atom move = 1.8003e-06 7.62939e-08 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053644 | 0.053644 | 0.053644 | 0.0 | 67.49 Neigh | 0.01745 | 0.01745 | 0.01745 | 0.0 | 21.95 Comm | 0.0028985 | 0.0028985 | 0.0028985 | 0.0 | 3.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.09 Other | | 0.005401 | | | 6.79 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: 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 = 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 : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -455.38062 -455.38062 -294.87922 -23.363489 -111.71903 -749.55513 -455.38062 0 7962 -455.38804 -455.38804 8.2130053 6.9929676 -8.5863949 26.232443 -455.38804 0 Loop time of 0.086906 on 1 procs for 58 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 = -455.380620024 -455.38804363 -455.38804363 Force two-norm initial, final = 0.968317 0.0505704 Force max component initial, final = 0.923309 0.0323219 Final line search alpha, max atom move = 3.34348e-06 1.08068e-07 Iterations, force evaluations = 58 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059577 | 0.059577 | 0.059577 | 0.0 | 68.55 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 20.70 Comm | 0.0030696 | 0.0030696 | 0.0030696 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.10 Other | | 0.006189 | | | 7.12 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: 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 = 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 : 7962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7962 -455.46678 -455.46678 -292.80258 -0.99753329 -88.878425 -788.5318 -455.46678 0 7987 -455.4728 -455.4728 33.149192 20.394693 37.263097 41.789787 -455.4728 0 Loop time of 0.0479131 on 1 procs for 25 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 = -455.466784939 -455.472796813 -455.472796813 Force two-norm initial, final = 1.00806 0.0936448 Force max component initial, final = 0.971037 0.0514801 Final line search alpha, max atom move = 1.15344e-06 5.93791e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031584 | 0.031584 | 0.031584 | 0.0 | 65.92 Neigh | 0.011332 | 0.011332 | 0.011332 | 0.0 | 23.65 Comm | 0.00172 | 0.00172 | 0.00172 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003239 | | | 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: 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 : 7987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7987 -455.54998 -455.54998 -271.00518 -23.226777 -31.973202 -757.81557 -455.54998 0 8000 -455.5561 -455.5561 -202.17267 -377.62328 140.2808 -369.17555 -455.5561 0 8074 -455.5649 -455.5649 34.75041 59.679095 8.5281116 36.044023 -455.5649 0 Loop time of 0.119317 on 1 procs for 87 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 = -455.549980013 -455.564895766 -455.564895766 Force two-norm initial, final = 0.978354 0.102645 Force max component initial, final = 0.932956 0.0734286 Final line search alpha, max atom move = 1.03902e-06 7.62939e-08 Iterations, force evaluations = 87 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078343 | 0.078343 | 0.078343 | 0.0 | 65.66 Neigh | 0.028888 | 0.028888 | 0.028888 | 0.0 | 24.21 Comm | 0.0043881 | 0.0043881 | 0.0043881 | 0.0 | 3.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.08 Other | | 0.00758 | | | 6.35 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: 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 = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8074 -455.6434 -455.6434 -283.74386 -40.104409 -38.144067 -772.98311 -455.6434 0 8100 -455.64931 -455.64931 101.27649 159.2686 100.04502 44.515862 -455.64931 0 8105 -455.64944 -455.64944 31.954897 19.185054 40.166224 36.513412 -455.64944 0 Loop time of 0.0553701 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 = -455.643397664 -455.649437355 -455.649437355 Force two-norm initial, final = 0.995772 0.0791606 Force max component initial, final = 0.951343 0.0494186 Final line search alpha, max atom move = 1.33423e-06 6.59355e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03464 | 0.03464 | 0.03464 | 0.0 | 62.56 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 27.28 Comm | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 3.72 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 | 0.09 Other | | 0.003501 | | | 6.32 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 = 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 : 8105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8105 -455.71938 -455.71938 -275.65324 -147.81091 20.655927 -699.80473 -455.71938 0 8159 -455.72551 -455.72551 28.611833 16.048397 10.445868 59.341234 -455.72551 0 Loop time of 0.083039 on 1 procs for 54 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 = -455.719380949 -455.725506454 -455.725506454 Force two-norm initial, final = 0.907626 0.0821113 Force max component initial, final = 0.861062 0.0730423 Final line search alpha, max atom move = 1.71668e-06 1.2539e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053125 | 0.053125 | 0.053125 | 0.0 | 63.98 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 25.65 Comm | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.10 Other | | 0.005437 | | | 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: 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 = 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 : 8159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159 -455.78292 -455.78292 -246.66182 -209.26946 30.971246 -561.68725 -455.78292 0 8190 -455.78616 -455.78616 9.3029349 31.039885 5.0711047 -8.2021853 -455.78616 0 Loop time of 0.047735 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 = -455.782918761 -455.786155325 -455.786155325 Force two-norm initial, final = 0.765374 0.05322 Force max component initial, final = 0.690958 0.0381779 Final line search alpha, max atom move = 3.8795e-06 1.48111e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0338 | 0.0338 | 0.0338 | 0.0 | 70.81 Neigh | 0.0090091 | 0.0090091 | 0.0090091 | 0.0 | 18.87 Comm | 0.00161 | 0.00161 | 0.00161 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003275 | | | 6.86 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 = 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 : 8190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8190 -455.82508 -455.82508 -203.3888 -225.5079 68.771428 -453.42994 -455.82508 0 8200 -455.82678 -455.82678 -114.36998 -52.126498 -237.82248 -53.160966 -455.82678 0 8251 -455.8288 -455.8288 30.286764 -15.132405 52.405078 53.58762 -455.8288 0 Loop time of 0.0823941 on 1 procs for 61 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 = -455.825084297 -455.8287963 -455.8287963 Force two-norm initial, final = 0.648222 0.0958942 Force max component initial, final = 0.557688 0.0659241 Final line search alpha, max atom move = 1.1573e-06 7.62939e-08 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057082 | 0.057082 | 0.057082 | 0.0 | 69.28 Neigh | 0.016491 | 0.016491 | 0.016491 | 0.0 | 20.01 Comm | 0.0029442 | 0.0029442 | 0.0029442 | 0.0 | 3.57 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.005787 | | | 7.02 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: 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 = 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 : 8251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8251 -455.84811 -455.84811 -91.42617 -263.15538 172.9944 -184.11753 -455.84811 0 8270 -455.84867 -455.84867 100.9189 92.005827 103.22083 107.53004 -455.84867 0 Loop time of 0.0390611 on 1 procs for 19 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 = -455.848107872 -455.848674823 -455.848674823 Force two-norm initial, final = 0.455953 0.21592 Force max component initial, final = 0.323612 0.132239 Final line search alpha, max atom move = 1.45195e-07 1.92004e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030021 | 0.030021 | 0.030021 | 0.0 | 76.86 Neigh | 0.0045226 | 0.0045226 | 0.0045226 | 0.0 | 11.58 Comm | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.12 Other | | 0.003117 | | | 7.98 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 : 8270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8270 -455.84792 -455.84792 86.231689 -104.66204 272.37666 90.980447 -455.84792 0 8274 -455.84801 -455.84801 -0.39414748 6.4765755 -6.1279687 -1.5310492 -455.84801 0 Loop time of 0.0166061 on 1 procs for 4 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 = -455.847921857 -455.848009061 -455.848009061 Force two-norm initial, final = 0.376152 0.0192513 Force max component initial, final = 0.334912 0.00796618 Final line search alpha, max atom move = 3.05176e-05 2.43109e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013919 | 0.013919 | 0.013919 | 0.0 | 83.82 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 5.20 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001332 | | | 8.02 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 : 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 -455.82732 -455.82732 121.4918 61.143784 63.973089 239.35854 -455.82732 0 8300 -455.82733 -455.82733 48.144646 53.331872 53.809554 37.292513 -455.82733 0 8309 -455.82765 -455.82765 58.662229 50.361798 50.491599 75.133291 -455.82765 0 Loop time of 0.0985808 on 1 procs for 35 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 = -455.827316755 -455.827650362 -455.827650362 Force two-norm initial, final = 0.322474 0.129314 Force max component initial, final = 0.294328 0.0923796 Final line search alpha, max atom move = 5.2108e-07 4.81372e-08 Iterations, force evaluations = 35 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060777 | 0.060777 | 0.060777 | 0.0 | 61.65 Neigh | 0.026894 | 0.026894 | 0.026894 | 0.0 | 27.28 Comm | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 4.08 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.09 Other | | 0.006783 | | | 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: 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 = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8309 -455.80608 -455.80608 154.85909 -74.154796 250.66351 288.06856 -455.80608 0 8322 -455.80663 -455.80663 29.131512 21.162397 24.861123 41.371018 -455.80663 0 Loop time of 0.034446 on 1 procs for 13 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 = -455.806076559 -455.806628013 -455.806628013 Force two-norm initial, final = 0.486037 0.0753843 Force max component initial, final = 0.354239 0.0508698 Final line search alpha, max atom move = 1.49979e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024826 | 0.024826 | 0.024826 | 0.0 | 72.07 Neigh | 0.0057147 | 0.0057147 | 0.0057147 | 0.0 | 16.59 Comm | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.002692 | | | 7.82 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 = 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 : 8322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8322 -455.77563 -455.77563 187.1945 -55.777765 236.09753 381.26374 -455.77563 0 8334 -455.7764 -455.7764 40.621568 32.769579 33.371937 55.723188 -455.7764 0 Loop time of 0.027086 on 1 procs for 12 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 = -455.775627039 -455.776398945 -455.776398945 Force two-norm initial, final = 0.563888 0.102439 Force max component initial, final = 0.468878 0.068519 Final line search alpha, max atom move = 1.10438e-06 7.56714e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019412 | 0.019412 | 0.019412 | 0.0 | 71.67 Neigh | 0.0048261 | 0.0048261 | 0.0048261 | 0.0 | 17.82 Comm | 0.00093961 | 0.00093961 | 0.00093961 | 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 | | 0.001882 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8334 -455.74144 -455.74144 227.14599 -23.233645 243.29622 461.37539 -455.74144 0 8353 -455.74289 -455.74289 48.797147 52.51248 28.12852 65.750441 -455.74289 0 Loop time of 0.034574 on 1 procs for 19 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 = -455.741436068 -455.742890995 -455.742890995 Force two-norm initial, final = 0.65158 0.114475 Force max component initial, final = 0.567453 0.0808542 Final line search alpha, max atom move = 6.12113e-07 4.94919e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023879 | 0.023879 | 0.023879 | 0.0 | 69.07 Neigh | 0.0071318 | 0.0071318 | 0.0071318 | 0.0 | 20.63 Comm | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002322 | | | 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: 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 : 8353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8353 -455.70832 -455.70832 230.90817 -5.0063107 220.57762 477.15322 -455.70832 0 8392 -455.71082 -455.71082 4.1230577 -1.88168 19.730645 -5.4797921 -455.71082 0 Loop time of 0.0586421 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 = -455.708320826 -455.710821582 -455.710821582 Force two-norm initial, final = 0.661943 0.0351927 Force max component initial, final = 0.586925 0.0242738 Final line search alpha, max atom move = 6.28611e-06 1.52588e-07 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039065 | 0.039065 | 0.039065 | 0.0 | 66.62 Neigh | 0.013607 | 0.013607 | 0.013607 | 0.0 | 23.20 Comm | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.003812 | | | 6.50 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: 15600 ave 15600 max 15600 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 : 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 -455.68177 -455.68177 162.58984 -52.600306 180.4943 359.87552 -455.68177 0 8400 -455.68229 -455.68229 139.50399 258.06008 -56.332214 216.7841 -455.68229 0 8409 -455.68246 -455.68246 -23.479031 -13.848958 -29.717177 -26.870958 -455.68246 0 Loop time of 0.0371819 on 1 procs for 17 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 = -455.681770537 -455.682463141 -455.682463141 Force two-norm initial, final = 0.507519 0.0578831 Force max component initial, final = 0.442735 0.0365609 Final line search alpha, max atom move = 4.5247e-06 1.65427e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026702 | 0.026702 | 0.026702 | 0.0 | 71.82 Neigh | 0.0064201 | 0.0064201 | 0.0064201 | 0.0 | 17.27 Comm | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 3.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002798 | | | 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 = 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 : 8409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8409 -455.65995 -455.65995 103.57581 -56.481781 94.963127 272.24609 -455.65995 0 8429 -455.66081 -455.66081 46.293615 63.693056 62.758933 12.428856 -455.66081 0 Loop time of 0.040534 on 1 procs for 20 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 = -455.659946439 -455.660814846 -455.660814846 Force two-norm initial, final = 0.374516 0.115193 Force max component initial, final = 0.334969 0.0783836 Final line search alpha, max atom move = 7.57219e-07 5.93535e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027857 | 0.027857 | 0.027857 | 0.0 | 68.72 Neigh | 0.0082803 | 0.0082803 | 0.0082803 | 0.0 | 20.43 Comm | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.00287 | | | 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: 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 = 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 : 8429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8429 -455.64704 -455.64704 135.10957 39.347649 142.81052 223.17055 -455.64704 0 8481 -455.64848 -455.64848 21.054935 27.589969 15.100763 20.474074 -455.64848 0 Loop time of 0.063638 on 1 procs for 52 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 = -455.647035007 -455.64847815 -455.64847815 Force two-norm initial, final = 0.337586 0.047716 Force max component initial, final = 0.2746 0.0339519 Final line search alpha, max atom move = 3.47465e-06 1.17971e-07 Iterations, force evaluations = 52 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045213 | 0.045213 | 0.045213 | 0.0 | 71.05 Neigh | 0.011526 | 0.011526 | 0.011526 | 0.0 | 18.11 Comm | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.10 Other | | 0.004597 | | | 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: 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 = 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 : 8481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -455.64452 -455.64452 67.107333 26.964894 46.126373 128.23073 -455.64452 0 8482 -455.64452 -455.64452 67.107333 26.964894 46.126373 128.23073 -455.64452 0 Loop time of 0.0151401 on 1 procs for 1 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 = -455.64451534 -455.64451534 -455.64451534 Force two-norm initial, final = 0.172531 0.172531 Force max component initial, final = 0.157794 0.157794 Final line search alpha, max atom move = 2.41752e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012678 | 0.012678 | 0.012678 | 0.0 | 83.74 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 4.64 Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001247 | | | 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 : 8482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8482 -455.64999 -455.64999 72.144039 50.072777 29.084411 137.27493 -455.64999 0 8483 -455.64999 -455.64999 72.144039 50.072777 29.084411 137.27493 -455.64999 0 Loop time of 0.013953 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 = -455.649988478 -455.649988478 -455.649988478 Force two-norm initial, final = 0.184317 0.184317 Force max component initial, final = 0.168923 0.168923 Final line search alpha, max atom move = 2.25824e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011705 | 0.011705 | 0.011705 | 0.0 | 83.89 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 5.19 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001108 | | | 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: 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 : 8483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8483 -455.66431 -455.66431 35.183377 92.606008 -34.477998 47.422121 -455.66431 0 8500 -455.66448 -455.66448 34.278144 110.11766 -29.067121 21.783895 -455.66448 0 8505 -455.66452 -455.66452 9.5336795 -12.897718 33.09342 8.405336 -455.66452 0 Loop time of 0.0454659 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 = -455.664312178 -455.664517302 -455.664517302 Force two-norm initial, final = 0.139783 0.0459886 Force max component initial, final = 0.113956 0.0407286 Final line search alpha, max atom move = 3.74646e-06 1.52588e-07 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035092 | 0.035092 | 0.035092 | 0.0 | 77.18 Neigh | 0.0051682 | 0.0051682 | 0.0051682 | 0.0 | 11.37 Comm | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 3.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003639 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8505 -455.68629 -455.68629 -67.324427 40.99131 -71.724075 -171.24052 -455.68629 0 8517 -455.68657 -455.68657 36.278203 9.1694512 49.939387 49.725772 -455.68657 0 Loop time of 0.0241201 on 1 procs for 12 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 = -455.686290535 -455.686568038 -455.686568038 Force two-norm initial, final = 0.242734 0.089078 Force max component initial, final = 0.210722 0.0614525 Final line search alpha, max atom move = 9.98326e-07 6.13496e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019027 | 0.019027 | 0.019027 | 0.0 | 78.88 Neigh | 0.0025742 | 0.0025742 | 0.0025742 | 0.0 | 10.67 Comm | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001719 | | | 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: 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 : 8517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -455.7137 -455.7137 -75.964213 63.97978 -88.271649 -203.60077 -455.7137 0 8530 -455.71438 -455.71438 69.118082 21.684064 77.926912 107.74327 -455.71438 0 Loop time of 0.0319278 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 = -455.713695417 -455.714379645 -455.714379645 Force two-norm initial, final = 0.300878 0.168718 Force max component initial, final = 0.250526 0.13259 Final line search alpha, max atom move = 2.87705e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024361 | 0.024361 | 0.024361 | 0.0 | 76.30 Neigh | 0.0040798 | 0.0040798 | 0.0040798 | 0.0 | 12.78 Comm | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002367 | | | 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: 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 : 8530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8530 -455.74443 -455.74443 -68.891609 70.308967 -84.334872 -192.64892 -455.74443 0 8544 -455.74549 -455.74549 25.330218 54.420293 36.43965 -14.869289 -455.74549 0 Loop time of 0.029062 on 1 procs for 14 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 = -455.744427678 -455.745494979 -455.745494979 Force two-norm initial, final = 0.297607 0.0933588 Force max component initial, final = 0.237027 0.0669459 Final line search alpha, max atom move = 2.3904e-06 1.60027e-07 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022294 | 0.022294 | 0.022294 | 0.0 | 76.71 Neigh | 0.003829 | 0.003829 | 0.003829 | 0.0 | 13.18 Comm | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.001945 | | | 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: 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 : 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 -455.77556 -455.77556 -122.91473 97.627958 -139.88222 -326.48993 -455.77556 0 8583 -455.77747 -455.77747 36.558797 32.246992 50.699477 26.729921 -455.77747 0 Loop time of 0.068011 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.775563314 -455.777468712 -455.777468712 Force two-norm initial, final = 0.470253 0.0899557 Force max component initial, final = 0.401672 0.0623732 Final line search alpha, max atom move = 8.14483e-07 5.08019e-08 Iterations, force evaluations = 39 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045831 | 0.045831 | 0.045831 | 0.0 | 67.39 Neigh | 0.015234 | 0.015234 | 0.015234 | 0.0 | 22.40 Comm | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004386 | | | 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: 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 = 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 : 8583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8583 -455.80491 -455.80491 -98.307213 91.408248 -133.16062 -253.16926 -455.80491 0 8595 -455.80547 -455.80547 1.4720429 -1.497973 -1.7832614 7.697363 -455.80547 0 Loop time of 0.034215 on 1 procs for 12 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 = -455.804906635 -455.805473275 -455.805473275 Force two-norm initial, final = 0.37774 0.0342563 Force max component initial, final = 0.311433 0.00947006 Final line search alpha, max atom move = 7.62939e-06 7.22509e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025012 | 0.025012 | 0.025012 | 0.0 | 73.10 Neigh | 0.0054343 | 0.0054343 | 0.0054343 | 0.0 | 15.88 Comm | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002577 | | | 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: 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 : 8595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8595 -455.82453 -455.82453 -84.265879 97.310197 -173.45455 -176.65329 -455.82453 0 8600 -455.82463 -455.82463 75.074465 135.96647 183.82151 -94.564589 -455.82463 0 8607 -455.82509 -455.82509 32.006087 15.822502 23.809124 56.386634 -455.82509 0 Loop time of 0.0275068 on 1 procs for 12 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 = -455.82452892 -455.825088248 -455.825088248 Force two-norm initial, final = 0.33527 0.0894466 Force max component initial, final = 0.217294 0.0693638 Final line search alpha, max atom move = 1.09991e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020462 | 0.020462 | 0.020462 | 0.0 | 74.39 Neigh | 0.0042837 | 0.0042837 | 0.0042837 | 0.0 | 15.57 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 3.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001826 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -455.83066 -455.83066 21.87694 175.19872 -126.38323 16.815325 -455.83066 0 8616 -455.83093 -455.83093 67.716781 85.397536 52.170476 65.582331 -455.83093 0 Loop time of 0.0227089 on 1 procs for 9 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 = -455.830663746 -455.830928394 -455.830928394 Force two-norm initial, final = 0.269415 0.152753 Force max component initial, final = 0.215488 0.105013 Final line search alpha, max atom move = 4.73983e-07 4.97743e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020108 | 0.020108 | 0.020108 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001975 | | | 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: 15624 ave 15624 max 15624 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 : 8616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8616 -455.81783 -455.81783 146.76897 291.64824 -60.942487 209.60117 -455.81783 0 8621 -455.81788 -455.81788 5.0950593 17.361282 3.0167743 -5.0928783 -455.81788 0 Loop time of 0.0199349 on 1 procs for 5 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 = -455.817834312 -455.81788066 -455.81788066 Force two-norm initial, final = 0.449403 0.0408958 Force max component initial, final = 0.358707 0.0213498 Final line search alpha, max atom move = 7.14703e-06 1.52588e-07 Iterations, force evaluations = 5 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016061 | 0.016061 | 0.016061 | 0.0 | 80.57 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 8.90 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001497 | | | 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8621 -455.78246 -455.78246 170.39755 242.77807 -71.994405 340.40899 -455.78246 0 8639 -455.78392 -455.78392 -13.096507 -25.437488 -0.25575291 -13.596281 -455.78392 0 Loop time of 0.0387061 on 1 procs for 18 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 = -455.782461439 -455.783915887 -455.783915887 Force two-norm initial, final = 0.541029 0.0395738 Force max component initial, final = 0.418715 0.0312872 Final line search alpha, max atom move = 8.46701e-06 2.64909e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025764 | 0.025764 | 0.025764 | 0.0 | 66.56 Neigh | 0.0090184 | 0.0090184 | 0.0090184 | 0.0 | 23.30 Comm | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002497 | | | 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 = 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 : 8639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8639 -455.72697 -455.72697 218.24308 173.3802 -36.075191 517.42423 -455.72697 0 8681 -455.72981 -455.72981 1.7695363 -2.2200189 -8.486865 16.015493 -455.72981 0 Loop time of 0.073683 on 1 procs for 42 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 = -455.726970995 -455.729813552 -455.729813552 Force two-norm initial, final = 0.70057 0.0266755 Force max component initial, final = 0.636522 0.0196984 Final line search alpha, max atom move = 1.54925e-05 3.05176e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045362 | 0.045362 | 0.045362 | 0.0 | 61.56 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 28.35 Comm | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.07 Other | | 0.004618 | | | 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: 15600 ave 15600 max 15600 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 : 8681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8681 -455.65549 -455.65549 277.8942 142.35564 -7.3068923 698.63386 -455.65549 0 8699 -455.65893 -455.65893 26.261185 23.220529 26.505718 29.057308 -455.65893 0 Loop time of 0.040659 on 1 procs for 18 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 = -455.655485641 -455.658930363 -455.658930363 Force two-norm initial, final = 0.905747 0.0666944 Force max component initial, final = 0.859565 0.0357397 Final line search alpha, max atom move = 1.86736e-06 6.67389e-08 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026733 | 0.026733 | 0.026733 | 0.0 | 65.75 Neigh | 0.0098288 | 0.0098288 | 0.0098288 | 0.0 | 24.17 Comm | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.002639 | | | 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 = 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 : 8699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8699 -455.57019 -455.57019 329.91815 101.94605 55.446295 832.3621 -455.57019 0 8700 -455.57034 -455.57034 -345.29409 -493.34228 -523.3681 -19.171885 -455.57034 0 8732 -455.57725 -455.57725 26.250094 50.096465 16.141622 12.512197 -455.57725 0 Loop time of 0.0682299 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 = -455.570188844 -455.577251249 -455.577251249 Force two-norm initial, final = 1.0756 0.0922783 Force max component initial, final = 1.02427 0.0616768 Final line search alpha, max atom move = 1.237e-06 7.62939e-08 Iterations, force evaluations = 33 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046312 | 0.046312 | 0.046312 | 0.0 | 67.88 Neigh | 0.014289 | 0.014289 | 0.014289 | 0.0 | 20.94 Comm | 0.0024054 | 0.0024054 | 0.0024054 | 0.0 | 3.53 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005149 | | | 7.55 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 = 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 : 8732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8732 -455.48423 -455.48423 332.7488 68.192789 69.258913 860.7947 -455.48423 0 8800 -455.49087 -455.49087 48.819011 75.797195 34.135492 36.524346 -455.49087 0 8803 -455.49087 -455.49087 48.819011 75.797194 34.135492 36.524346 -455.49087 0 Loop time of 0.132085 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.484232127 -455.49087443 -455.49087443 Force two-norm initial, final = 1.09455 0.114497 Force max component initial, final = 1.0595 0.0933409 Final line search alpha, max atom move = 0.0133918 0.00125 Iterations, force evaluations = 71 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094986 | 0.094986 | 0.094986 | 0.0 | 71.91 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 17.10 Comm | 0.0046005 | 0.0046005 | 0.0046005 | 0.0 | 3.48 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.10 Other | | 0.00976 | | | 7.39 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: 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 = 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 : 8803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8803 -455.39641 -455.39641 355.29316 53.811414 102.96687 909.1012 -455.39641 0 8898 -455.4054 -455.4054 1.2606671 -4.3208214 -2.2392507 10.342074 -455.4054 0 Loop time of 0.135927 on 1 procs for 95 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.396408891 -455.405397704 -455.405397704 Force two-norm initial, final = 1.16486 0.020497 Force max component initial, final = 1.11919 0.0127289 Final line search alpha, max atom move = 1.52588e-05 1.94227e-07 Iterations, force evaluations = 95 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087847 | 0.087847 | 0.087847 | 0.0 | 64.63 Neigh | 0.033828 | 0.033828 | 0.033828 | 0.0 | 24.89 Comm | 0.0050752 | 0.0050752 | 0.0050752 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.08 Other | | 0.009063 | | | 6.67 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8898 -455.31681 -455.31681 303.7987 -28.533356 76.554298 863.37516 -455.31681 0 8900 -455.31725 -455.31725 -87.208547 -62.811136 -42.147491 -156.66701 -455.31725 0 8949 -455.32303 -455.32303 12.76293 17.696749 7.5856357 13.006404 -455.32303 0 Loop time of 0.0742149 on 1 procs for 51 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 = -455.31681073 -455.323031237 -455.323031237 Force two-norm initial, final = 1.10374 0.042768 Force max component initial, final = 1.06319 0.0218043 Final line search alpha, max atom move = 3.49903e-06 7.62939e-08 Iterations, force evaluations = 51 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04943 | 0.04943 | 0.04943 | 0.0 | 66.60 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 23.14 Comm | 0.0027652 | 0.0027652 | 0.0027652 | 0.0 | 3.73 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.004773 | | | 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: 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 = 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 : 8949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8949 -455.24407 -455.24407 309.53786 18.997723 88.232796 821.38307 -455.24407 0 9000 -455.24996 -455.24996 14.393613 37.010292 -58.092611 64.263157 -455.24996 0 9011 -455.25004 -455.25004 47.965016 53.317452 33.371712 57.205884 -455.25004 0 Loop time of 0.0969071 on 1 procs for 62 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 = -455.244068397 -455.250038615 -455.250038615 Force two-norm initial, final = 1.04666 0.108539 Force max component initial, final = 1.01173 0.0704453 Final line search alpha, max atom move = 7.20869e-07 5.07818e-08 Iterations, force evaluations = 62 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061842 | 0.061842 | 0.061842 | 0.0 | 63.82 Neigh | 0.025181 | 0.025181 | 0.025181 | 0.0 | 25.98 Comm | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 3.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.09 Other | | 0.006109 | | | 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: 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 = 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 : 9011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9011 -455.18361 -455.18361 329.9397 80.571525 112.33649 796.91109 -455.18361 0 9068 -455.18941 -455.18941 18.453823 20.614087 21.586151 13.161233 -455.18941 0 Loop time of 0.0940151 on 1 procs for 57 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 = -455.183606413 -455.189406974 -455.189406974 Force two-norm initial, final = 1.02612 0.0483677 Force max component initial, final = 0.981823 0.0266037 Final line search alpha, max atom move = 2.8678e-06 7.62939e-08 Iterations, force evaluations = 57 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061378 | 0.061378 | 0.061378 | 0.0 | 65.29 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 24.39 Comm | 0.0033319 | 0.0033319 | 0.0033319 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.09 Other | | 0.006291 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 9068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9068 -455.13768 -455.13768 263.08102 51.962143 92.716211 644.5647 -455.13768 0 9100 -455.14109 -455.14109 121.13469 56.701029 123.82579 182.87725 -455.14109 0 9147 -455.14177 -455.14177 5.2210161 -16.270874 19.17052 12.763401 -455.14177 0 Loop time of 0.111989 on 1 procs for 79 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.137684225 -455.141774991 -455.141774991 Force two-norm initial, final = 0.830588 0.0417934 Force max component initial, final = 0.79435 0.0236323 Final line search alpha, max atom move = 6.45675e-06 1.52588e-07 Iterations, force evaluations = 79 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071661 | 0.071661 | 0.071661 | 0.0 | 63.99 Neigh | 0.028925 | 0.028925 | 0.028925 | 0.0 | 25.83 Comm | 0.0041876 | 0.0041876 | 0.0041876 | 0.0 | 3.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.08 Other | | 0.007108 | | | 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: 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 = 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 : 9147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9147 -455.10368 -455.10368 199.38342 4.6706259 77.083931 516.39571 -455.10368 0 9186 -455.10574 -455.10574 35.204429 31.028307 27.410689 47.174292 -455.10574 0 Loop time of 0.0634801 on 1 procs for 39 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 = -455.103681701 -455.10573519 -455.10573519 Force two-norm initial, final = 0.658704 0.0836066 Force max component initial, final = 0.636553 0.0581435 Final line search alpha, max atom move = 1.43205e-06 8.32642e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040938 | 0.040938 | 0.040938 | 0.0 | 64.49 Neigh | 0.016327 | 0.016327 | 0.016327 | 0.0 | 25.72 Comm | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.00389 | | | 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: 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 : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -455.07923 -455.07923 177.09706 41.507336 68.921073 420.86276 -455.07923 0 9200 -455.08014 -455.08014 -65.398163 -153.16518 -57.758593 14.729285 -455.08014 0 9236 -455.08061 -455.08061 12.127056 24.913797 9.1620125 2.3053595 -455.08061 0 Loop time of 0.08426 on 1 procs for 50 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 = -455.079229019 -455.080611162 -455.080611162 Force two-norm initial, final = 0.537353 0.0503302 Force max component initial, final = 0.518879 0.0307232 Final line search alpha, max atom move = 2.48327e-06 7.62939e-08 Iterations, force evaluations = 50 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056988 | 0.056988 | 0.056988 | 0.0 | 67.63 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 21.79 Comm | 0.002991 | 0.002991 | 0.002991 | 0.0 | 3.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.09 Other | | 0.005835 | | | 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 = 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 : 9236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9236 -455.06398 -455.06398 105.24986 31.253044 35.73243 248.7641 -455.06398 0 9260 -455.06469 -455.06469 20.385007 20.586825 20.090776 20.477418 -455.06469 0 Loop time of 0.0481222 on 1 procs for 24 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.063975887 -455.064687443 -455.064687443 Force two-norm initial, final = 0.327275 0.0485925 Force max component initial, final = 0.306742 0.0253879 Final line search alpha, max atom move = 3.00052e-06 7.61769e-08 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031098 | 0.031098 | 0.031098 | 0.0 | 64.62 Neigh | 0.011884 | 0.011884 | 0.011884 | 0.0 | 24.69 Comm | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.003327 | | | 6.91 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: 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 : 9260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9260 -455.05694 -455.05694 65.030172 24.809218 31.270248 139.01105 -455.05694 0 9284 -455.05725 -455.05725 19.277856 16.127825 17.132575 24.573168 -455.05725 0 Loop time of 0.045748 on 1 procs for 24 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 = -455.056940987 -455.057252965 -455.057252965 Force two-norm initial, final = 0.181993 0.046625 Force max component initial, final = 0.171425 0.0303026 Final line search alpha, max atom move = 3.18387e-06 9.64794e-08 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029263 | 0.029263 | 0.029263 | 0.0 | 63.97 Neigh | 0.011842 | 0.011842 | 0.011842 | 0.0 | 25.88 Comm | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002866 | | | 6.26 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: 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 = 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 : 9284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9284 -455.05753 -455.05753 18.299084 19.664259 14.243925 20.989068 -455.05753 0 9285 -455.05753 -455.05753 18.299084 19.664259 14.243925 20.989068 -455.05753 0 Loop time of 0.0163691 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.057527839 -455.057527839 -455.057527839 Force two-norm initial, final = 0.0446165 0.0446165 Force max component initial, final = 0.0258844 0.0258844 Final line search alpha, max atom move = 5.89496e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013345 | 0.013345 | 0.013345 | 0.0 | 81.53 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 6.59 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.00142 | | | 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: 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 : 9285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -455.06554 -455.06554 -27.549637 22.262241 -2.4773966 -102.43375 -455.06554 0 9300 -455.06568 -455.06568 26.391728 26.600785 24.490969 28.08343 -455.06568 0 9322 -455.06588 -455.06588 -26.784726 -33.810709 -17.503476 -29.039994 -455.06588 0 Loop time of 0.0623479 on 1 procs for 37 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 = -455.065540596 -455.065881649 -455.065881649 Force two-norm initial, final = 0.137517 0.0641397 Force max component initial, final = 0.126325 0.0416934 Final line search alpha, max atom move = 2.58431e-06 1.07749e-07 Iterations, force evaluations = 37 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047931 | 0.047931 | 0.047931 | 0.0 | 76.88 Neigh | 0.0074737 | 0.0074737 | 0.0074737 | 0.0 | 11.99 Comm | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 3.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.004786 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9322 -455.08184 -455.08184 -117.45935 -34.11816 -48.75125 -269.50865 -455.08184 0 9333 -455.08211 -455.08211 11.794764 10.692957 -4.2674258 28.958762 -455.08211 0 Loop time of 0.029397 on 1 procs for 11 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 = -455.081840124 -455.082107459 -455.082107459 Force two-norm initial, final = 0.345977 0.0492999 Force max component initial, final = 0.332361 0.0357162 Final line search alpha, max atom move = 4.27223e-06 1.52588e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020817 | 0.020817 | 0.020817 | 0.0 | 70.81 Neigh | 0.0055242 | 0.0055242 | 0.0055242 | 0.0 | 18.79 Comm | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.001974 | | | 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: 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 = 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 : 9333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9333 -455.10602 -455.10602 -122.51657 3.6088046 -50.36321 -320.79529 -455.10602 0 9400 -455.10768 -455.10768 -4.0268242 -4.3210989 -7.3579975 -0.40137629 -455.10768 0 9410 -455.10768 -455.10768 34.140996 45.105225 40.943181 16.374582 -455.10768 0 Loop time of 0.112199 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 = -455.106023139 -455.107683431 -455.107683431 Force two-norm initial, final = 0.419545 0.0778422 Force max component initial, final = 0.39557 0.0556071 Final line search alpha, max atom move = 1.92111e-06 1.06827e-07 Iterations, force evaluations = 77 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074618 | 0.074618 | 0.074618 | 0.0 | 66.50 Neigh | 0.025915 | 0.025915 | 0.025915 | 0.0 | 23.10 Comm | 0.0041447 | 0.0041447 | 0.0041447 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.08 Other | | 0.007411 | | | 6.60 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: 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 = 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 : 9410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9410 -455.14157 -455.14157 -149.86284 24.157041 -20.830657 -452.91491 -455.14157 0 9430 -455.14304 -455.14304 32.990013 31.85576 32.632883 34.481394 -455.14304 0 Loop time of 0.0504441 on 1 procs for 20 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 = -455.141573729 -455.143041455 -455.143041455 Force two-norm initial, final = 0.576455 0.0792739 Force max component initial, final = 0.558393 0.0425196 Final line search alpha, max atom move = 1.76335e-06 7.49772e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030697 | 0.030697 | 0.030697 | 0.0 | 60.85 Neigh | 0.014631 | 0.014631 | 0.014631 | 0.0 | 29.00 Comm | 0.001991 | 0.001991 | 0.001991 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003085 | | | 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: 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 = 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 : 9430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9430 -455.18611 -455.18611 -193.35125 -7.1682092 -41.471281 -531.41426 -455.18611 0 9459 -455.19004 -455.19004 14.668436 -5.5719945 18.423618 31.153685 -455.19004 0 Loop time of 0.0537519 on 1 procs for 29 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 = -455.186114035 -455.190042975 -455.190042975 Force two-norm initial, final = 0.684361 0.0761838 Force max component initial, final = 0.655065 0.0384071 Final line search alpha, max atom move = 1.29945e-06 4.9908e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036966 | 0.036966 | 0.036966 | 0.0 | 68.77 Neigh | 0.011131 | 0.011131 | 0.011131 | 0.0 | 20.71 Comm | 0.0019255 | 0.0019255 | 0.0019255 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003691 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9459 -455.24606 -455.24606 -251.9732 -48.72774 -64.46972 -642.72215 -455.24606 0 9500 -455.25034 -455.25034 -133.14554 75.383146 -146.5464 -328.27336 -455.25034 0 9543 -455.25118 -455.25118 28.611956 46.700261 8.5295333 30.606074 -455.25118 0 Loop time of 0.116115 on 1 procs for 84 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 = -455.246059457 -455.251181486 -455.251181486 Force two-norm initial, final = 0.815662 0.0747641 Force max component initial, final = 0.792076 0.0575308 Final line search alpha, max atom move = 1.17066e-06 6.73491e-08 Iterations, force evaluations = 84 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074515 | 0.074515 | 0.074515 | 0.0 | 64.17 Neigh | 0.029955 | 0.029955 | 0.029955 | 0.0 | 25.80 Comm | 0.0044401 | 0.0044401 | 0.0044401 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.08 Other | | 0.007094 | | | 6.11 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: 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 = 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 : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -455.31783 -455.31783 -254.98435 21.78825 -76.651426 -710.08987 -455.31783 0 9578 -455.32233 -455.32233 22.06907 23.469168 18.638717 24.099324 -455.32233 0 Loop time of 0.0694289 on 1 procs for 35 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 = -455.317830534 -455.322331683 -455.322331683 Force two-norm initial, final = 0.90855 0.0574084 Force max component initial, final = 0.874861 0.0296994 Final line search alpha, max atom move = 3.2318e-06 9.59825e-08 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050107 | 0.050107 | 0.050107 | 0.0 | 72.17 Neigh | 0.011546 | 0.011546 | 0.011546 | 0.0 | 16.63 Comm | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.005386 | | | 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: 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 : 9578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9578 -455.39574 -455.39574 -264.944 19.826366 -64.698834 -749.95954 -455.39574 0 9600 -455.40093 -455.40093 -30.191613 -52.495043 5.775813 -43.855609 -455.40093 0 9685 -455.40423 -455.40423 -19.74875 -44.373385 -36.383121 21.510255 -455.40423 0 Loop time of 0.159122 on 1 procs for 107 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 = -455.395744015 -455.40423167 -455.40423167 Force two-norm initial, final = 0.958748 0.0776408 Force max component initial, final = 0.923741 0.0546233 Final line search alpha, max atom move = 1.44672e-06 7.90247e-08 Iterations, force evaluations = 107 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10126 | 0.10126 | 0.10126 | 0.0 | 63.64 Neigh | 0.040569 | 0.040569 | 0.040569 | 0.0 | 25.50 Comm | 0.0061944 | 0.0061944 | 0.0061944 | 0.0 | 3.89 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.08 Other | | 0.01094 | | | 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: 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 = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9685 -455.48316 -455.48316 -314.28177 -48.16245 -111.8926 -782.79025 -455.48316 0 9700 -455.48802 -455.48802 -398.19205 -403.93243 -559.22722 -231.41649 -455.48802 0 9719 -455.48928 -455.48928 28.305462 7.4080573 74.955298 2.5530304 -455.48928 0 Loop time of 0.061075 on 1 procs for 34 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 = -455.483158309 -455.4892818 -455.4892818 Force two-norm initial, final = 1.01008 0.0990151 Force max component initial, final = 0.96393 0.0922789 Final line search alpha, max atom move = 7.56017e-07 6.97645e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040965 | 0.040965 | 0.040965 | 0.0 | 67.07 Neigh | 0.013516 | 0.013516 | 0.013516 | 0.0 | 22.13 Comm | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 3.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.004338 | | | 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: 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 = 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 : 9719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -455.56744 -455.56744 -270.83985 -33.338894 13.552976 -792.73362 -455.56744 0 9742 -455.57362 -455.57362 31.934605 -5.9501615 64.154798 37.599178 -455.57362 0 Loop time of 0.0440021 on 1 procs for 23 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 = -455.567440767 -455.57361849 -455.57361849 Force two-norm initial, final = 1.01044 0.121506 Force max component initial, final = 0.975891 0.0789519 Final line search alpha, max atom move = 7.10091e-07 5.60631e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031203 | 0.031203 | 0.031203 | 0.0 | 70.91 Neigh | 0.0079441 | 0.0079441 | 0.0079441 | 0.0 | 18.05 Comm | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.13 Other | | 0.003267 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9742 -455.64802 -455.64802 -268.49569 -104.33066 24.666795 -725.82319 -455.64802 0 9800 -455.65662 -455.65662 -34.356549 -73.770699 -10.734818 -18.564129 -455.65662 0 9857 -455.65778 -455.65778 4.1301064 9.237217 -7.4375562 10.590658 -455.65778 0 Loop time of 0.143834 on 1 procs for 115 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.648021698 -455.657780317 -455.657780317 Force two-norm initial, final = 0.925813 0.0224448 Force max component initial, final = 0.893288 0.013039 Final line search alpha, max atom move = 2.34048e-05 3.05176e-07 Iterations, force evaluations = 115 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093907 | 0.093907 | 0.093907 | 0.0 | 65.29 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 24.45 Comm | 0.0053616 | 0.0053616 | 0.0053616 | 0.0 | 3.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.09 Other | | 0.009259 | | | 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9857 -455.72398 -455.72398 -283.73335 -152.72984 -15.729911 -682.74031 -455.72398 0 9900 -455.72852 -455.72852 40.989526 21.291294 35.818221 65.859064 -455.72852 0 9917 -455.72887 -455.72887 20.837283 19.09391 17.303251 26.114688 -455.72887 0 Loop time of 0.0894589 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 = -455.72397931 -455.728866355 -455.728866355 Force two-norm initial, final = 0.889417 0.0523139 Force max component initial, final = 0.84007 0.0321426 Final line search alpha, max atom move = 3.44739e-06 1.10808e-07 Iterations, force evaluations = 60 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055741 | 0.055741 | 0.055741 | 0.0 | 62.31 Neigh | 0.024383 | 0.024383 | 0.024383 | 0.0 | 27.26 Comm | 0.003499 | 0.003499 | 0.003499 | 0.0 | 3.91 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.07 Other | | 0.005751 | | | 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: 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 = 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 : 9917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9917 -455.78082 -455.78082 -228.02562 -194.74764 48.237888 -537.56712 -455.78082 0 9978 -455.78464 -455.78464 35.03648 36.252619 43.458457 25.398364 -455.78464 0 Loop time of 0.084837 on 1 procs for 61 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 = -455.780821129 -455.784642884 -455.784642884 Force two-norm initial, final = 0.731019 0.0783411 Force max component initial, final = 0.661295 0.0534388 Final line search alpha, max atom move = 1.42769e-06 7.62939e-08 Iterations, force evaluations = 61 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059914 | 0.059914 | 0.059914 | 0.0 | 70.62 Neigh | 0.015562 | 0.015562 | 0.015562 | 0.0 | 18.34 Comm | 0.0029192 | 0.0029192 | 0.0029192 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.08 Other | | 0.00637 | | | 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: 15600 ave 15600 max 15600 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 : 9978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9978 -455.81817 -455.81817 -147.08393 -201.84933 120.95492 -360.35739 -455.81817 0 10000 -455.81961 -455.81961 42.168531 45.988611 35.751017 44.765964 -455.81961 0 10024 -455.81995 -455.81995 -0.9719801 -17.562263 -5.5927128 20.239036 -455.81995 0 Loop time of 0.073467 on 1 procs for 46 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 = -455.818166714 -455.819949956 -455.819949956 Force two-norm initial, final = 0.544551 0.0383675 Force max component initial, final = 0.443217 0.024898 Final line search alpha, max atom move = 6.12851e-06 1.52588e-07 Iterations, force evaluations = 46 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046503 | 0.046503 | 0.046503 | 0.0 | 63.30 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 26.49 Comm | 0.0027528 | 0.0027528 | 0.0027528 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.09 Other | | 0.004663 | | | 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: 15600 ave 15600 max 15600 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 : 10024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10024 -455.8329 -455.8329 -92.347045 -242.8057 121.29118 -155.52661 -455.8329 0 10029 -455.83299 -455.83299 54.220247 57.305137 55.989481 49.366123 -455.83299 0 Loop time of 0.02262 on 1 procs for 5 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 = -455.832897505 -455.832988485 -455.832988485 Force two-norm initial, final = 0.388286 0.126602 Force max component initial, final = 0.298606 0.0704875 Final line search alpha, max atom move = 3.71154e-07 2.61617e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01871 | 0.01871 | 0.01871 | 0.0 | 82.71 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 4.79 Comm | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.002119 | | | 9.37 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 = 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 : 10029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10029 -455.82651 -455.82651 63.32621 -116.11908 221.22739 84.870328 -455.82651 0 10041 -455.82672 -455.82672 22.348767 25.791746 17.198629 24.055926 -455.82672 0 Loop time of 0.0245721 on 1 procs for 12 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 = -455.82651489 -455.826719034 -455.826719034 Force two-norm initial, final = 0.326676 0.0528772 Force max component initial, final = 0.272045 0.0317254 Final line search alpha, max atom move = 2.40482e-06 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019198 | 0.019198 | 0.019198 | 0.0 | 78.13 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 11.22 Comm | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001816 | | | 7.39 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: 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 : 10041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10041 -455.80119 -455.80119 163.98083 89.671385 86.216962 316.05413 -455.80119 0 10053 -455.80179 -455.80179 32.666998 10.877133 9.3454914 77.778369 -455.80179 0 Loop time of 0.0284688 on 1 procs for 12 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 = -455.801190365 -455.801794394 -455.801794394 Force two-norm initial, final = 0.429732 0.103036 Force max component initial, final = 0.388663 0.0956406 Final line search alpha, max atom move = 8.06119e-07 7.70977e-08 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019704 | 0.019704 | 0.019704 | 0.0 | 69.21 Neigh | 0.0058434 | 0.0058434 | 0.0058434 | 0.0 | 20.53 Comm | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001891 | | | 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: 15600 ave 15600 max 15600 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 : 10053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10053 -455.77504 -455.77504 143.32825 -101.09712 197.51175 333.57014 -455.77504 0 10065 -455.77554 -455.77554 14.302436 16.682659 24.099112 2.1255379 -455.77554 0 Loop time of 0.0325501 on 1 procs for 12 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 = -455.775039465 -455.775542877 -455.775542877 Force two-norm initial, final = 0.498219 0.0476809 Force max component initial, final = 0.410237 0.0296367 Final line search alpha, max atom move = 3.12091e-06 9.24936e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024196 | 0.024196 | 0.024196 | 0.0 | 74.34 Neigh | 0.0046906 | 0.0046906 | 0.0046906 | 0.0 | 14.41 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002545 | | | 7.82 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: 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 = 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 : 10065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10065 -455.7404 -455.7404 177.40474 -57.246134 218.5368 370.92354 -455.7404 0 10078 -455.74138 -455.74138 18.608973 -7.0521671 9.437577 53.44151 -455.74138 0 Loop time of 0.030616 on 1 procs for 13 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 = -455.740404835 -455.741378033 -455.741378033 Force two-norm initial, final = 0.546368 0.0898555 Force max component initial, final = 0.456212 0.0657232 Final line search alpha, max atom move = 1.16084e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021871 | 0.021871 | 0.021871 | 0.0 | 71.44 Neigh | 0.0055423 | 0.0055423 | 0.0055423 | 0.0 | 18.10 Comm | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002125 | | | 6.94 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: 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 : 10078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10078 -455.70379 -455.70379 201.03984 -64.060657 195.65816 471.52203 -455.70379 0 10100 -455.70557 -455.70557 -5.3221216 5.5087179 -4.2491554 -17.225927 -455.70557 0 10107 -455.70586 -455.70586 151.60064 68.520607 197.76204 188.51928 -455.70586 0 Loop time of 0.0507772 on 1 procs for 29 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 = -455.703793662 -455.705857289 -455.705857289 Force two-norm initial, final = 0.64295 0.346987 Force max component initial, final = 0.580003 0.243285 Final line search alpha, max atom move = 5.68688e-08 1.38354e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035751 | 0.035751 | 0.035751 | 0.0 | 70.41 Neigh | 0.009568 | 0.009568 | 0.009568 | 0.0 | 18.84 Comm | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 3.44 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 | 0.10 Other | | 0.003639 | | | 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: 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 : 10107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10107 -455.67042 -455.67042 328.44512 16.092259 367.37612 601.867 -455.67042 0 10126 -455.67165 -455.67165 24.369015 18.715384 21.305987 33.085674 -455.67165 0 Loop time of 0.0340021 on 1 procs for 19 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 = -455.670420267 -455.671645906 -455.671645906 Force two-norm initial, final = 0.877185 0.0596351 Force max component initial, final = 0.740368 0.0406929 Final line search alpha, max atom move = 2.88282e-06 1.1731e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024042 | 0.024042 | 0.024042 | 0.0 | 70.71 Neigh | 0.0064685 | 0.0064685 | 0.0064685 | 0.0 | 19.02 Comm | 0.001158 | 0.001158 | 0.001158 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.0023 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10126 -455.64113 -455.64113 179.00314 -32.084679 166.01806 403.07606 -455.64113 0 10150 -455.64262 -455.64262 -22.69748 -34.4351 -3.6962366 -29.961102 -455.64262 0 Loop time of 0.0388491 on 1 procs for 24 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.64113018 -455.642618994 -455.642618994 Force two-norm initial, final = 0.551964 0.0655652 Force max component initial, final = 0.495928 0.0423791 Final line search alpha, max atom move = 2.63103e-06 1.11501e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026995 | 0.026995 | 0.026995 | 0.0 | 69.49 Neigh | 0.0078707 | 0.0078707 | 0.0078707 | 0.0 | 20.26 Comm | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002592 | | | 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: 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 = 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 : 10150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10150 -455.62005 -455.62005 99.146309 -73.576014 106.61499 264.39995 -455.62005 0 10162 -455.62063 -455.62063 32.581942 14.680599 22.524272 60.540956 -455.62063 0 Loop time of 0.030936 on 1 procs for 12 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 = -455.620052056 -455.620625937 -455.620625937 Force two-norm initial, final = 0.370671 0.0964149 Force max component initial, final = 0.325351 0.0744899 Final line search alpha, max atom move = 7.43613e-07 5.53916e-08 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02237 | 0.02237 | 0.02237 | 0.0 | 72.31 Neigh | 0.0050571 | 0.0050571 | 0.0050571 | 0.0 | 16.35 Comm | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002415 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10162 -455.60718 -455.60718 115.55373 -7.3004054 92.04531 261.9163 -455.60718 0 10180 -455.6081 -455.6081 17.6468 -1.1611328 13.684134 40.417399 -455.6081 0 Loop time of 0.0386789 on 1 procs for 18 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 = -455.607177642 -455.608102783 -455.608102783 Force two-norm initial, final = 0.345788 0.0604205 Force max component initial, final = 0.322313 0.0497332 Final line search alpha, max atom move = 3.06813e-06 1.52588e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027096 | 0.027096 | 0.027096 | 0.0 | 70.05 Neigh | 0.0071301 | 0.0071301 | 0.0071301 | 0.0 | 18.43 Comm | 0.001471 | 0.001471 | 0.001471 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002942 | | | 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: 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 = 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 : 10180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10180 -455.60442 -455.60442 60.499476 -0.50508648 40.53325 141.47027 -455.60442 0 10181 -455.60442 -455.60442 60.499476 -0.50508648 40.53325 141.47027 -455.60442 0 Loop time of 0.0140941 on 1 procs for 1 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 = -455.604423672 -455.604423672 -455.604423672 Force two-norm initial, final = 0.185663 0.185663 Force max component initial, final = 0.174104 0.174104 Final line search alpha, max atom move = 2.19105e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01184 | 0.01184 | 0.01184 | 0.0 | 84.01 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 5.14 Comm | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.13 Other | | 0.001112 | | | 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: 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 : 10181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10181 -455.61054 -455.61054 62.03395 22.969806 22.932709 140.19933 -455.61054 0 10191 -455.61072 -455.61072 31.173642 29.541681 44.306437 19.672809 -455.61072 0 Loop time of 0.0384121 on 1 procs for 10 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 = -455.610540138 -455.610722698 -455.610722698 Force two-norm initial, final = 0.18043 0.0797406 Force max component initial, final = 0.17254 0.0545318 Final line search alpha, max atom move = 1.39907e-06 7.62939e-08 Iterations, force evaluations = 10 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029752 | 0.029752 | 0.029752 | 0.0 | 77.45 Neigh | 0.0040827 | 0.0040827 | 0.0040827 | 0.0 | 10.63 Comm | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.11 Other | | 0.003271 | | | 8.52 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: 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 : 10191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10191 -455.62583 -455.62583 -8.1144087 71.127111 -14.284467 -81.185871 -455.62583 0 10200 -455.62611 -455.62611 23.374043 27.952792 18.607136 23.562201 -455.62611 0 10224 -455.62641 -455.62641 16.890592 15.129089 15.419334 20.123352 -455.62641 0 Loop time of 0.0533321 on 1 procs for 33 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 = -455.625827884 -455.626407484 -455.626407484 Force two-norm initial, final = 0.149697 0.039166 Force max component initial, final = 0.0999157 0.0247675 Final line search alpha, max atom move = 6.36282e-06 1.57591e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034313 | 0.034313 | 0.034313 | 0.0 | 64.34 Neigh | 0.013553 | 0.013553 | 0.013553 | 0.0 | 25.41 Comm | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 3.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.00334 | | | 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: 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 = 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 : 10224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10224 -455.64932 -455.64932 -61.585238 67.80693 -79.804214 -172.75843 -455.64932 0 10237 -455.64966 -455.64966 4.0737862 3.0955851 23.171324 -14.045551 -455.64966 0 Loop time of 0.030421 on 1 procs for 13 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 = -455.649317833 -455.649663648 -455.649663648 Force two-norm initial, final = 0.258828 0.0388672 Force max component initial, final = 0.212609 0.0285171 Final line search alpha, max atom move = 5.35076e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022443 | 0.022443 | 0.022443 | 0.0 | 73.77 Neigh | 0.0047493 | 0.0047493 | 0.0047493 | 0.0 | 15.61 Comm | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002151 | | | 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: 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 : 10237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10237 -455.6783 -455.6783 -108.56207 56.752924 -100.87595 -281.56317 -455.6783 0 10249 -455.67907 -455.67907 0.73761246 -3.2882344 39.233154 -33.732082 -455.67907 0 Loop time of 0.02773 on 1 procs for 12 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 = -455.678301954 -455.679068579 -455.679068579 Force two-norm initial, final = 0.388903 0.0718488 Force max component initial, final = 0.346496 0.0482809 Final line search alpha, max atom move = 1.77083e-06 8.54971e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022394 | 0.022394 | 0.022394 | 0.0 | 80.76 Neigh | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 8.03 Comm | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002216 | | | 7.99 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: 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 : 10249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10249 -455.71111 -455.71111 -137.5614 44.347994 -106.14007 -350.89213 -455.71111 0 10269 -455.71231 -455.71231 29.509986 25.552534 34.879292 28.098131 -455.71231 0 Loop time of 0.042345 on 1 procs for 20 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 = -455.711114122 -455.712311463 -455.712311463 Force two-norm initial, final = 0.471436 0.0780459 Force max component initial, final = 0.43178 0.0429155 Final line search alpha, max atom move = 1.77777e-06 7.62939e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030164 | 0.030164 | 0.030164 | 0.0 | 71.23 Neigh | 0.0077453 | 0.0077453 | 0.0077453 | 0.0 | 18.29 Comm | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.002937 | | | 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: 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 : 10269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10269 -455.74501 -455.74501 -119.01843 69.240362 -123.7184 -302.57726 -455.74501 0 10292 -455.74705 -455.74705 64.986097 62.190386 58.537834 74.230072 -455.74705 0 Loop time of 0.0459189 on 1 procs for 23 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 = -455.745013829 -455.747050434 -455.747050434 Force two-norm initial, final = 0.43339 0.143209 Force max component initial, final = 0.372286 0.0913404 Final line search alpha, max atom move = 4.99993e-07 4.56696e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031025 | 0.031025 | 0.031025 | 0.0 | 67.57 Neigh | 0.010066 | 0.010066 | 0.010066 | 0.0 | 21.92 Comm | 0.001652 | 0.001652 | 0.001652 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003134 | | | 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: 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 : 10292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10292 -455.77777 -455.77777 -72.67025 120.90374 -109.19744 -229.71705 -455.77777 0 10300 -455.7783 -455.7783 81.543299 188.32458 -140.37244 196.67776 -455.7783 0 10307 -455.77856 -455.77856 37.103671 52.528313 60.493861 -1.7111603 -455.77856 0 Loop time of 0.0340698 on 1 procs for 15 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 = -455.777773204 -455.778559981 -455.778559981 Force two-norm initial, final = 0.362645 0.105619 Force max component initial, final = 0.282603 0.0744254 Final line search alpha, max atom move = 9.93765e-07 7.39613e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022701 | 0.022701 | 0.022701 | 0.0 | 66.63 Neigh | 0.0079017 | 0.0079017 | 0.0079017 | 0.0 | 23.19 Comm | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 3.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002181 | | | 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: 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 : 10307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10307 -455.80161 -455.80161 -58.429692 144.76912 -100.63028 -219.42791 -455.80161 0 10347 -455.80301 -455.80301 17.369978 19.063177 16.20039 16.846367 -455.80301 0 Loop time of 0.0673308 on 1 procs for 40 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 = -455.801609407 -455.803006176 -455.803006176 Force two-norm initial, final = 0.359274 0.0427691 Force max component initial, final = 0.269926 0.0234432 Final line search alpha, max atom move = 6.50884e-06 1.52588e-07 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046379 | 0.046379 | 0.046379 | 0.0 | 68.88 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 20.66 Comm | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.00463 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 10347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -455.81341 -455.81341 -11.990726 162.21686 -130.50428 -67.684756 -455.81341 0 10349 -455.81345 -455.81345 70.786231 78.165475 53.451911 80.741308 -455.81345 0 Loop time of 0.0140889 on 1 procs for 2 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 = -455.813410632 -455.813445021 -455.813445021 Force two-norm initial, final = 0.272533 0.158672 Force max component initial, final = 0.199538 0.0993216 Final line search alpha, max atom move = 4.82574e-07 4.793e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012666 | 0.012666 | 0.012666 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001057 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10349 -455.80573 -455.80573 122.1586 259.15918 -62.47697 169.79359 -455.80573 0 10353 -455.80576 -455.80576 1.9502977 12.581851 -0.55064188 -6.1803154 -455.80576 0 Loop time of 0.0167148 on 1 procs for 4 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 = -455.805731584 -455.805763962 -455.805763962 Force two-norm initial, final = 0.389304 0.0269096 Force max component initial, final = 0.318767 0.0154734 Final line search alpha, max atom move = 1.07994e-05 1.67103e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014247 | 0.014247 | 0.014247 | 0.0 | 85.24 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.50 Comm | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001227 | | | 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: 15624 ave 15624 max 15624 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 : 10353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -455.77643 -455.77643 135.71105 210.35671 -80.06149 276.83793 -455.77643 0 10365 -455.77701 -455.77701 12.49023 8.2398014 3.649379 25.581509 -455.77701 0 Loop time of 0.032264 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 = -455.776434872 -455.777014581 -455.777014581 Force two-norm initial, final = 0.449084 0.0445122 Force max component initial, final = 0.340537 0.0314652 Final line search alpha, max atom move = 3.34351e-06 1.05204e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022832 | 0.022832 | 0.022832 | 0.0 | 70.77 Neigh | 0.005924 | 0.005924 | 0.005924 | 0.0 | 18.36 Comm | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002366 | | | 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 = 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 : 10365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10365 -455.72594 -455.72594 216.19793 187.55816 -36.609053 497.64468 -455.72594 0 10400 -455.72787 -455.72787 -41.391756 -9.8306388 -51.464803 -62.879827 -455.72787 0 10404 -455.72787 -455.72787 1.4041002 -0.80117386 -0.5631534 5.5766278 -455.72787 0 Loop time of 0.0624061 on 1 procs for 39 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 = -455.725944135 -455.727874537 -455.727874537 Force two-norm initial, final = 0.673302 0.00914436 Force max component initial, final = 0.612198 0.00685906 Final line search alpha, max atom move = 0.00012207 8.37287e-07 Iterations, force evaluations = 39 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036976 | 0.036976 | 0.036976 | 0.0 | 59.25 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 31.01 Comm | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 3.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.07 Other | | 0.003648 | | | 5.84 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: 15600 ave 15600 max 15600 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 : 10404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10404 -455.65799 -455.65799 255.93357 131.8943 -4.2378447 640.14424 -455.65799 0 10448 -455.66164 -455.66164 47.489202 60.059853 64.576439 17.831315 -455.66164 0 Loop time of 0.0672829 on 1 procs for 44 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 = -455.657991383 -455.661637709 -455.661637709 Force two-norm initial, final = 0.833869 0.111893 Force max component initial, final = 0.78761 0.0794777 Final line search alpha, max atom move = 6.94464e-07 5.51944e-08 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046051 | 0.046051 | 0.046051 | 0.0 | 68.44 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 21.55 Comm | 0.0023324 | 0.0023324 | 0.0023324 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.004343 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 10448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10448 -455.57891 -455.57891 328.36128 130.31315 90.174874 764.59582 -455.57891 0 10471 -455.58311 -455.58311 36.161599 61.018822 77.910048 -30.444072 -455.58311 0 Loop time of 0.048245 on 1 procs for 23 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 = -455.578910885 -455.583113689 -455.583113689 Force two-norm initial, final = 0.992757 0.130541 Force max component initial, final = 0.94087 0.0959052 Final line search alpha, max atom move = 3.97757e-07 3.8147e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033792 | 0.033792 | 0.033792 | 0.0 | 70.04 Neigh | 0.0094903 | 0.0094903 | 0.0094903 | 0.0 | 19.67 Comm | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003287 | | | 6.81 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 = 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 : 10471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10471 -455.49153 -455.49153 330.06215 72.057816 125.89026 792.23836 -455.49153 0 10500 -455.49825 -455.49825 -391.35558 -579.50065 -186.91948 -407.64661 -455.49825 0 10513 -455.49871 -455.49871 1.094681 33.139143 0.16064839 -30.015748 -455.49871 0 Loop time of 0.070015 on 1 procs for 42 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 = -455.491533943 -455.498708611 -455.498708611 Force two-norm initial, final = 1.03186 0.0620161 Force max component initial, final = 0.975085 0.0408094 Final line search alpha, max atom move = 1.92068e-06 7.83819e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044378 | 0.044378 | 0.044378 | 0.0 | 63.38 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 26.42 Comm | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 3.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004442 | | | 6.34 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: 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 = 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 : 10513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10513 -455.40638 -455.40638 294.82222 5.9762103 65.273038 813.21742 -455.40638 0 10600 -455.415 -455.415 37.795528 66.097054 27.122677 20.166852 -455.415 0 10605 -455.41502 -455.41502 24.828683 12.014392 31.20155 31.270106 -455.41502 0 Loop time of 0.129007 on 1 procs for 92 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 = -455.406381193 -455.415018318 -455.415018318 Force two-norm initial, final = 1.04201 0.0630384 Force max component initial, final = 1.00115 0.0384867 Final line search alpha, max atom move = 1.98234e-06 7.62939e-08 Iterations, force evaluations = 92 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082 | 0.082 | 0.082 | 0.0 | 63.56 Neigh | 0.033776 | 0.033776 | 0.033776 | 0.0 | 26.18 Comm | 0.0049288 | 0.0049288 | 0.0049288 | 0.0 | 3.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.09 Other | | 0.008162 | | | 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: 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 = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10605 -455.32803 -455.32803 317.20201 -15.716784 107.56664 859.75617 -455.32803 0 10651 -455.33401 -455.33401 18.253575 24.215591 5.6472304 24.897904 -455.33401 0 Loop time of 0.068217 on 1 procs for 46 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 = -455.328033739 -455.33400836 -455.33400836 Force two-norm initial, final = 1.1036 0.0504753 Force max component initial, final = 1.05868 0.0306503 Final line search alpha, max atom move = 4.40477e-06 1.35007e-07 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045489 | 0.045489 | 0.045489 | 0.0 | 66.68 Neigh | 0.015721 | 0.015721 | 0.015721 | 0.0 | 23.04 Comm | 0.002547 | 0.002547 | 0.002547 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.00441 | | | 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 = 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 : 10651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10651 -455.25689 -455.25689 307.13668 24.720548 86.358712 810.33078 -455.25689 0 10687 -455.26126 -455.26126 22.352915 21.015334 24.414328 21.629084 -455.26126 0 Loop time of 0.0550349 on 1 procs for 36 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 = -455.256885725 -455.261263295 -455.261263295 Force two-norm initial, final = 1.03137 0.0552209 Force max component initial, final = 0.998076 0.0300803 Final line search alpha, max atom move = 2.53635e-06 7.62939e-08 Iterations, force evaluations = 36 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042273 | 0.042273 | 0.042273 | 0.0 | 76.81 Neigh | 0.0068781 | 0.0068781 | 0.0068781 | 0.0 | 12.50 Comm | 0.001724 | 0.001724 | 0.001724 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.11 Other | | 0.004101 | | | 7.45 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10687 -455.19534 -455.19534 298.95948 45.528764 105.18378 746.1659 -455.19534 0 10700 -455.19884 -455.19884 -316.88624 -630.75838 -379.46532 59.564975 -455.19884 0 10755 -455.20112 -455.20112 35.089342 -9.2645417 44.931448 69.60112 -455.20112 0 Loop time of 0.120487 on 1 procs for 68 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 = -455.195339944 -455.201121828 -455.201121828 Force two-norm initial, final = 0.959301 0.110601 Force max component initial, final = 0.919272 0.0857373 Final line search alpha, max atom move = 8.64418e-07 7.41128e-08 Iterations, force evaluations = 68 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071604 | 0.071604 | 0.071604 | 0.0 | 59.43 Neigh | 0.036591 | 0.036591 | 0.036591 | 0.0 | 30.37 Comm | 0.0045722 | 0.0045722 | 0.0045722 | 0.0 | 3.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.07 Other | | 0.007613 | | | 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: 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 = 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 : 10755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10755 -455.14987 -455.14987 273.50274 18.731696 117.38652 684.39001 -455.14987 0 10800 -455.15326 -455.15326 33.86397 28.338796 136.74405 -63.490932 -455.15326 0 10812 -455.15335 -455.15335 -9.3632475 -12.171382 -12.147463 -3.7708969 -455.15335 0 Loop time of 0.0979261 on 1 procs for 57 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 = -455.149873474 -455.153350801 -455.153350801 Force two-norm initial, final = 0.872851 0.0264206 Force max component initial, final = 0.84338 0.0150051 Final line search alpha, max atom move = 1.52588e-05 2.2896e-07 Iterations, force evaluations = 57 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060281 | 0.060281 | 0.060281 | 0.0 | 61.56 Neigh | 0.027613 | 0.027613 | 0.027613 | 0.0 | 28.20 Comm | 0.003695 | 0.003695 | 0.003695 | 0.0 | 3.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.08 Other | | 0.006235 | | | 6.37 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 = 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 : 10812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10812 -455.11492 -455.11492 182.56663 7.0676775 47.952277 492.67993 -455.11492 0 10876 -455.11729 -455.11729 15.002165 19.154796 18.125138 7.7265616 -455.11729 0 Loop time of 0.101151 on 1 procs for 64 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 = -455.114916837 -455.11729353 -455.11729353 Force two-norm initial, final = 0.628254 0.0389962 Force max component initial, final = 0.607284 0.0236169 Final line search alpha, max atom move = 4.38794e-06 1.0363e-07 Iterations, force evaluations = 64 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064349 | 0.064349 | 0.064349 | 0.0 | 63.62 Neigh | 0.026551 | 0.026551 | 0.026551 | 0.0 | 26.25 Comm | 0.0037205 | 0.0037205 | 0.0037205 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.08 Other | | 0.006445 | | | 6.37 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 = 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 : 10876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10876 -455.09046 -455.09046 155.86106 29.508774 61.41649 376.65792 -455.09046 0 10900 -455.09159 -455.09159 -43.396409 -24.084794 -62.421276 -43.683156 -455.09159 0 10907 -455.09188 -455.09188 27.500548 30.150414 24.523376 27.827856 -455.09188 0 Loop time of 0.0557489 on 1 procs for 31 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 = -455.090463299 -455.091883784 -455.091883784 Force two-norm initial, final = 0.483364 0.0732077 Force max component initial, final = 0.464353 0.0371775 Final line search alpha, max atom move = 1.67383e-06 6.22289e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037781 | 0.037781 | 0.037781 | 0.0 | 67.77 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 21.73 Comm | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 3.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.09 Other | | 0.003793 | | | 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 = 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 : 10907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10907 -455.07558 -455.07558 119.04637 38.185476 52.481999 266.47162 -455.07558 0 10916 -455.07578 -455.07578 -0.021405805 19.229204 -29.416295 10.122874 -455.07578 0 Loop time of 0.028723 on 1 procs for 9 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 = -455.07558335 -455.075784238 -455.075784238 Force two-norm initial, final = 0.341719 0.054007 Force max component initial, final = 0.32856 0.0362732 Final line search alpha, max atom move = 4.20663e-06 1.52588e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020621 | 0.020621 | 0.020621 | 0.0 | 71.79 Neigh | 0.0050266 | 0.0050266 | 0.0050266 | 0.0 | 17.50 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002053 | | | 7.15 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: 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 : 10916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10916 -455.06817 -455.06817 44.13379 25.188652 -17.35665 124.56937 -455.06817 0 10917 -455.06817 -455.06817 44.13379 25.188652 -17.35665 124.56937 -455.06817 0 Loop time of 0.0142691 on 1 procs for 1 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 = -455.068173655 -455.068173655 -455.068173655 Force two-norm initial, final = 0.160963 0.160963 Force max component initial, final = 0.153609 0.153609 Final line search alpha, max atom move = 2.48339e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012029 | 0.012029 | 0.012029 | 0.0 | 84.30 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 4.98 Comm | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001086 | | | 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: 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 : 10917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10917 -455.06888 -455.06888 41.12941 28.995873 -20.71723 115.10959 -455.06888 0 10918 -455.06888 -455.06888 41.12941 28.995873 -20.71723 115.10959 -455.06888 0 Loop time of 0.0134048 on 1 procs for 1 steps with 116 atoms 119.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.06888328 -455.06888328 -455.06888328 Force two-norm initial, final = 0.151301 0.151301 Force max component initial, final = 0.141944 0.141944 Final line search alpha, max atom move = 5.37495e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011289 | 0.011289 | 0.011289 | 0.0 | 84.22 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 5.22 Comm | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.0009999 | | | 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: 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 : 10918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10918 -455.07785 -455.07785 -8.8152472 30.167287 -39.461083 -17.151946 -455.07785 0 10920 -455.07785 -455.07785 40.643083 48.962178 32.727601 40.239469 -455.07785 0 Loop time of 0.014081 on 1 procs for 2 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.077846129 -455.077849737 -455.077849737 Force two-norm initial, final = 0.0732275 0.0943025 Force max component initial, final = 0.0486602 0.0603722 Final line search alpha, max atom move = 1.2786e-06 7.71917e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012498 | 0.012498 | 0.012498 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.12 Other | | 0.001169 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10920 -455.09479 -455.09479 -53.787933 47.302394 -0.86335818 -207.80284 -455.09479 0 10947 -455.09553 -455.09553 14.932199 27.40191 -6.3902733 23.784961 -455.09553 0 Loop time of 0.0534918 on 1 procs for 27 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 = -455.094787829 -455.09552632 -455.09552632 Force two-norm initial, final = 0.280405 0.0496827 Force max component initial, final = 0.256238 0.0337841 Final line search alpha, max atom move = 3.92058e-06 1.32453e-07 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036911 | 0.036911 | 0.036911 | 0.0 | 69.00 Neigh | 0.010931 | 0.010931 | 0.010931 | 0.0 | 20.44 Comm | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.10 Other | | 0.003678 | | | 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: 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 = 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 : 10947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10947 -455.1215 -455.1215 -126.05257 19.151302 -56.391842 -340.91716 -455.1215 0 10957 -455.12205 -455.12205 53.73954 57.261881 52.425482 51.531256 -455.12205 0 Loop time of 0.024859 on 1 procs for 10 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 = -455.12150175 -455.122047537 -455.122047537 Force two-norm initial, final = 0.43721 0.124148 Force max component initial, final = 0.42034 0.0705841 Final line search alpha, max atom move = 5.6313e-07 3.9748e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019141 | 0.019141 | 0.019141 | 0.0 | 77.00 Neigh | 0.0030591 | 0.0030591 | 0.0030591 | 0.0 | 12.31 Comm | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001804 | | | 7.26 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: 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 = 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 : 10957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10957 -455.15611 -455.15611 -128.5299 36.734165 -11.363747 -410.96011 -455.15611 0 11000 -455.1595 -455.1595 -14.639203 -16.024768 -6.9443021 -20.948538 -455.1595 0 11028 -455.15955 -455.15955 11.046049 -2.5018772 17.161352 18.478673 -455.15955 0 Loop time of 0.104048 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.156112493 -455.159547632 -455.159547632 Force two-norm initial, final = 0.539005 0.0313589 Force max component initial, final = 0.506633 0.0227828 Final line search alpha, max atom move = 8.52106e-06 1.94134e-07 Iterations, force evaluations = 71 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068666 | 0.068666 | 0.068666 | 0.0 | 65.99 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 23.64 Comm | 0.0037866 | 0.0037866 | 0.0037866 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.09 Other | | 0.006876 | | | 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: 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 = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11028 -455.20529 -455.20529 -217.95737 -36.445557 -58.926862 -558.4997 -455.20529 0 11068 -455.20801 -455.20801 9.6748642 -2.2022779 6.9321417 24.294729 -455.20801 0 Loop time of 0.0716982 on 1 procs for 40 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.205293736 -455.20800831 -455.20800831 Force two-norm initial, final = 0.714752 0.0355054 Force max component initial, final = 0.688392 0.0299502 Final line search alpha, max atom move = 5.09472e-06 1.52588e-07 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047817 | 0.047817 | 0.047817 | 0.0 | 66.69 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 22.53 Comm | 0.0026615 | 0.0026615 | 0.0026615 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.08 Other | | 0.005005 | | | 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: 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 = 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 : 11068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11068 -455.26428 -455.26428 -252.59755 -41.548133 -77.098991 -639.14554 -455.26428 0 11100 -455.26816 -455.26816 30.693353 39.07846 33.285741 19.71586 -455.26816 0 11131 -455.26877 -455.26877 2.7333087 -10.174056 2.6271352 15.746847 -455.26877 0 Loop time of 0.09179 on 1 procs for 63 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 = -455.264278398 -455.268773139 -455.268773139 Force two-norm initial, final = 0.819492 0.0292616 Force max component initial, final = 0.787616 0.0194085 Final line search alpha, max atom move = 7.62939e-06 1.48075e-07 Iterations, force evaluations = 63 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060606 | 0.060606 | 0.060606 | 0.0 | 66.03 Neigh | 0.021659 | 0.021659 | 0.021659 | 0.0 | 23.60 Comm | 0.0034506 | 0.0034506 | 0.0034506 | 0.0 | 3.76 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 | | 0.00599 | | | 6.53 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: 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 = 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 : 11131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11131 -455.33516 -455.33516 -274.43604 -30.51949 -82.060766 -710.72787 -455.33516 0 11200 -455.3409 -455.3409 13.136345 51.288415 -51.888282 40.008902 -455.3409 0 11215 -455.34125 -455.34125 1.8892064 -5.4817896 -5.4824984 16.631907 -455.34125 0 Loop time of 0.121659 on 1 procs for 84 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 = -455.335161114 -455.341253996 -455.341253996 Force two-norm initial, final = 0.909706 0.0386517 Force max component initial, final = 0.875603 0.0204952 Final line search alpha, max atom move = 5.59087e-06 1.14586e-07 Iterations, force evaluations = 84 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079816 | 0.079816 | 0.079816 | 0.0 | 65.61 Neigh | 0.029002 | 0.029002 | 0.029002 | 0.0 | 23.84 Comm | 0.0045385 | 0.0045385 | 0.0045385 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.08 Other | | 0.008179 | | | 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: 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 = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11215 -455.41519 -455.41519 -278.74642 -2.4408329 -86.109104 -747.68932 -455.41519 0 11250 -455.42102 -455.42102 17.350319 11.301927 10.584663 30.164366 -455.42102 0 Loop time of 0.0652061 on 1 procs for 35 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 = -455.415193555 -455.421022279 -455.421022279 Force two-norm initial, final = 0.961153 0.0498592 Force max component initial, final = 0.920891 0.0371629 Final line search alpha, max atom move = 3.23459e-06 1.20207e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042857 | 0.042857 | 0.042857 | 0.0 | 65.73 Neigh | 0.01506 | 0.01506 | 0.01506 | 0.0 | 23.10 Comm | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.10 Other | | 0.004754 | | | 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: 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 = 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 : 11250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11250 -455.49813 -455.49813 -264.78871 10.819241 -59.326032 -745.85933 -455.49813 0 11284 -455.50362 -455.50362 48.629463 77.08571 67.127564 1.6751137 -455.50362 0 Loop time of 0.0547359 on 1 procs for 34 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 = -455.498126093 -455.503621874 -455.503621874 Force two-norm initial, final = 0.952154 0.135002 Force max component initial, final = 0.918386 0.0948675 Final line search alpha, max atom move = 4.76479e-07 4.52023e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036629 | 0.036629 | 0.036629 | 0.0 | 66.92 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 22.97 Comm | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003531 | | | 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: 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 = 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 : 11284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11284 -455.5777 -455.5777 -233.10411 37.902392 11.915964 -749.13068 -455.5777 0 11300 -455.58466 -455.58466 92.805579 82.913421 105.91598 89.587333 -455.58466 0 11361 -455.58878 -455.58878 10.206069 10.70694 7.2433003 12.667966 -455.58878 0 Loop time of 0.104421 on 1 procs for 77 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 = -455.577701746 -455.588777886 -455.588777886 Force two-norm initial, final = 0.961195 0.0336887 Force max component initial, final = 0.922177 0.0156004 Final line search alpha, max atom move = 8.96809e-06 1.39906e-07 Iterations, force evaluations = 77 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067958 | 0.067958 | 0.067958 | 0.0 | 65.08 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 24.61 Comm | 0.0038576 | 0.0038576 | 0.0038576 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.09 Other | | 0.006797 | | | 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: 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 = 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 : 11361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11361 -455.66029 -455.66029 -274.26306 -84.419673 -23.157193 -715.2123 -455.66029 0 11400 -455.66544 -455.66544 -103.73647 -114.42761 -353.50356 156.72175 -455.66544 0 11418 -455.66587 -455.66587 -10.368896 -15.269923 -15.287161 -0.54960234 -455.66587 0 Loop time of 0.075448 on 1 procs for 57 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 = -455.660289445 -455.665869257 -455.665869257 Force two-norm initial, final = 0.916037 0.0400742 Force max component initial, final = 0.880212 0.0188075 Final line search alpha, max atom move = 4.64735e-06 8.74052e-08 Iterations, force evaluations = 57 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052584 | 0.052584 | 0.052584 | 0.0 | 69.70 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 19.80 Comm | 0.0026121 | 0.0026121 | 0.0026121 | 0.0 | 3.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.10 Other | | 0.005223 | | | 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: 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 = 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 : 11418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11418 -455.727 -455.727 -273.92321 -169.43074 -14.071633 -638.26727 -455.727 0 11439 -455.73026 -455.73026 24.10177 27.764844 6.8646514 37.675816 -455.73026 0 Loop time of 0.03304 on 1 procs for 21 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 = -455.726995539 -455.730262864 -455.730262864 Force two-norm initial, final = 0.83894 0.0754202 Force max component initial, final = 0.785349 0.0463712 Final line search alpha, max atom move = 1.56546e-06 7.25921e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023909 | 0.023909 | 0.023909 | 0.0 | 72.36 Neigh | 0.0057511 | 0.0057511 | 0.0057511 | 0.0 | 17.41 Comm | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002221 | | | 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 = 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 : 11439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11439 -455.77535 -455.77535 -193.87692 -171.2542 45.33929 -455.71585 -455.77535 0 11500 -455.77966 -455.77966 19.639849 13.674291 -6.2582239 51.503481 -455.77966 0 11501 -455.77966 -455.77966 19.639849 13.674291 -6.2582239 51.503481 -455.77966 0 Loop time of 0.0860889 on 1 procs for 62 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 = -455.775351179 -455.779661926 -455.779661926 Force two-norm initial, final = 0.61834 0.0727654 Force max component initial, final = 0.560611 0.0633742 Final line search alpha, max atom move = 1.20386e-06 7.62939e-08 Iterations, force evaluations = 62 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058648 | 0.058648 | 0.058648 | 0.0 | 68.13 Neigh | 0.018293 | 0.018293 | 0.018293 | 0.0 | 21.25 Comm | 0.0030816 | 0.0030816 | 0.0030816 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.09 Other | | 0.005969 | | | 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: 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 = 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 : 11501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11501 -455.80576 -455.80576 -126.71826 -200.114 79.465053 -259.50584 -455.80576 0 11544 -455.80732 -455.80732 18.915914 22.546231 20.336286 13.865224 -455.80732 0 Loop time of 0.0652239 on 1 procs for 43 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 = -455.805761626 -455.807324604 -455.807324604 Force two-norm initial, final = 0.430194 0.0508222 Force max component initial, final = 0.319189 0.0277329 Final line search alpha, max atom move = 3.87864e-06 1.07566e-07 Iterations, force evaluations = 43 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04153 | 0.04153 | 0.04153 | 0.0 | 63.67 Neigh | 0.017031 | 0.017031 | 0.017031 | 0.0 | 26.11 Comm | 0.0024817 | 0.0024817 | 0.0024817 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.00412 | | | 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 = 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 : 11544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11544 -455.81286 -455.81286 -37.186168 -174.94409 152.90692 -89.52133 -455.81286 0 11552 -455.81295 -455.81295 25.398929 11.244859 12.461955 52.489972 -455.81295 0 Loop time of 0.0225799 on 1 procs for 8 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 = -455.812856188 -455.812952767 -455.812952767 Force two-norm initial, final = 0.30921 0.0781332 Force max component initial, final = 0.215158 0.0645601 Final line search alpha, max atom move = 1.18175e-06 7.62939e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018615 | 0.018615 | 0.018615 | 0.0 | 82.44 Neigh | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 6.34 Comm | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.13 Other | | 0.00182 | | | 8.06 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: 15600 ave 15600 max 15600 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 : 11552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11552 -455.79993 -455.79993 59.815154 -144.35493 177.05947 146.74092 -455.79993 0 11557 -455.8 -455.8 4.487045 10.479194 9.5685265 -6.5865856 -455.8 0 Loop time of 0.0186999 on 1 procs for 5 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 = -455.799931619 -455.800003127 -455.800003127 Force two-norm initial, final = 0.335205 0.0348737 Force max component initial, final = 0.217751 0.0128917 Final line search alpha, max atom move = 5.91806e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014499 | 0.014499 | 0.014499 | 0.0 | 77.53 Neigh | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 11.78 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001363 | | | 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: 15600 ave 15600 max 15600 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 : 11557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -455.77051 -455.77051 158.07665 79.569386 70.301384 324.35917 -455.77051 0 11569 -455.77137 -455.77137 51.851361 29.259249 27.817643 98.47719 -455.77137 0 Loop time of 0.026907 on 1 procs for 12 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 = -455.770511946 -455.77136677 -455.77136677 Force two-norm initial, final = 0.435699 0.138875 Force max component initial, final = 0.398917 0.121104 Final line search alpha, max atom move = 4.75039e-07 5.75289e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019268 | 0.019268 | 0.019268 | 0.0 | 71.61 Neigh | 0.0048575 | 0.0048575 | 0.0048575 | 0.0 | 18.05 Comm | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.001811 | | | 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: 15600 ave 15600 max 15600 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 : 11569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11569 -455.73905 -455.73905 176.23141 -72.444423 202.7988 398.33984 -455.73905 0 11600 -455.74003 -455.74003 -12.210689 -42.66007 99.333648 -93.305646 -455.74003 0 11602 -455.74006 -455.74006 61.128702 45.974023 73.862969 63.549114 -455.74006 0 Loop time of 0.0541022 on 1 procs for 33 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 = -455.739050991 -455.740058498 -455.740058498 Force two-norm initial, final = 0.563355 0.135268 Force max component initial, final = 0.489939 0.0908475 Final line search alpha, max atom move = 4.71104e-07 4.27987e-08 Iterations, force evaluations = 33 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039984 | 0.039984 | 0.039984 | 0.0 | 73.90 Neigh | 0.0082345 | 0.0082345 | 0.0082345 | 0.0 | 15.22 Comm | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003982 | | | 7.36 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11602 -455.70088 -455.70088 228.91214 -22.647611 249.38139 460.00265 -455.70088 0 11614 -455.70213 -455.70213 39.917537 48.732217 38.945941 32.074453 -455.70213 0 Loop time of 0.0294271 on 1 procs for 12 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 = -455.700884522 -455.702125672 -455.702125672 Force two-norm initial, final = 0.660567 0.0973747 Force max component initial, final = 0.565823 0.0599665 Final line search alpha, max atom move = 9.0498e-07 5.42685e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021121 | 0.021121 | 0.021121 | 0.0 | 71.77 Neigh | 0.0051477 | 0.0051477 | 0.0051477 | 0.0 | 17.49 Comm | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002143 | | | 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: 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 = 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 : 11614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11614 -455.6618 -455.6618 221.20192 -5.3431123 203.35361 465.59525 -455.6618 0 11633 -455.66339 -455.66339 24.618875 31.356115 29.607053 12.893458 -455.66339 0 Loop time of 0.0386908 on 1 procs for 19 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 = -455.661799734 -455.6633917 -455.6633917 Force two-norm initial, final = 0.638204 0.0643786 Force max component initial, final = 0.572775 0.0385876 Final line search alpha, max atom move = 1.8229e-06 7.03411e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025742 | 0.025742 | 0.025742 | 0.0 | 66.53 Neigh | 0.0088646 | 0.0088646 | 0.0088646 | 0.0 | 22.91 Comm | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002636 | | | 6.81 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: 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 : 11633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11633 -455.62589 -455.62589 197.20654 -20.549206 177.53054 434.63829 -455.62589 0 11658 -455.62782 -455.62782 3.6381618 -10.698588 42.390911 -20.777838 -455.62782 0 Loop time of 0.0427082 on 1 procs for 25 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 = -455.625888627 -455.627821206 -455.627821206 Force two-norm initial, final = 0.593665 0.069022 Force max component initial, final = 0.534763 0.0521651 Final line search alpha, max atom move = 1.46255e-06 7.62939e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030252 | 0.030252 | 0.030252 | 0.0 | 70.83 Neigh | 0.0081484 | 0.0081484 | 0.0081484 | 0.0 | 19.08 Comm | 0.001446 | 0.001446 | 0.001446 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.12 Other | | 0.002813 | | | 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: 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 : 11658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -455.59667 -455.59667 150.81718 -59.198256 165.39149 346.25831 -455.59667 0 11692 -455.59829 -455.59829 88.963721 88.458713 86.058144 92.374305 -455.59829 0 Loop time of 0.0644121 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 = -455.596670038 -455.598285496 -455.598285496 Force two-norm initial, final = 0.489383 0.191308 Force max component initial, final = 0.426081 0.113652 Final line search alpha, max atom move = 3.35648e-07 3.8147e-08 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041742 | 0.041742 | 0.041742 | 0.0 | 64.81 Neigh | 0.01578 | 0.01578 | 0.01578 | 0.0 | 24.50 Comm | 0.002353 | 0.002353 | 0.002353 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.004484 | | | 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: 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 : 11692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11692 -455.57538 -455.57538 203.55958 50.672051 179.84819 380.15851 -455.57538 0 11700 -455.57592 -455.57592 114.48496 126.93238 -47.851396 264.37391 -455.57592 0 11711 -455.57618 -455.57618 22.533157 14.556669 33.210836 19.831966 -455.57618 0 Loop time of 0.0347521 on 1 procs for 19 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 = -455.57537771 -455.576183964 -455.576183964 Force two-norm initial, final = 0.529683 0.0587903 Force max component initial, final = 0.467821 0.0408744 Final line search alpha, max atom move = 2.18367e-06 8.92561e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024845 | 0.024845 | 0.024845 | 0.0 | 71.49 Neigh | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 18.19 Comm | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 3.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.15 Other | | 0.002372 | | | 6.82 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11711 -455.56277 -455.56277 99.945098 -5.9177343 92.330556 213.42247 -455.56277 0 11732 -455.56352 -455.56352 32.015913 -3.5312241 35.535166 64.043797 -455.56352 0 Loop time of 0.0437491 on 1 procs for 21 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 = -455.562771082 -455.563524844 -455.563524844 Force two-norm initial, final = 0.29361 0.0946994 Force max component initial, final = 0.262668 0.0788188 Final line search alpha, max atom move = 9.67966e-07 7.62939e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030095 | 0.030095 | 0.030095 | 0.0 | 68.79 Neigh | 0.0088296 | 0.0088296 | 0.0088296 | 0.0 | 20.18 Comm | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003227 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11732 -455.56029 -455.56029 70.106564 -1.6946516 57.216097 154.79825 -455.56029 0 11736 -455.56029 -455.56029 14.104884 8.7027723 18.445123 15.166756 -455.56029 0 Loop time of 0.0233891 on 1 procs for 4 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 = -455.560286831 -455.560293283 -455.560293283 Force two-norm initial, final = 0.205728 0.0449414 Force max component initial, final = 0.190527 0.0227032 Final line search alpha, max atom move = 3.36049e-06 7.62939e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01719 | 0.01719 | 0.01719 | 0.0 | 73.49 Neigh | 0.0036335 | 0.0036335 | 0.0036335 | 0.0 | 15.54 Comm | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001741 | | | 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11736 -455.56706 -455.56706 12.498373 32.428002 2.2515301 2.8155867 -455.56706 0 11737 -455.56706 -455.56706 12.498373 32.428002 2.2515301 2.8155867 -455.56706 0 Loop time of 0.011873 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 = -455.567059625 -455.567059625 -455.567059625 Force two-norm initial, final = 0.0524718 0.0524718 Force max component initial, final = 0.0399141 0.0399141 Final line search alpha, max atom move = 3.82291e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010612 | 0.010612 | 0.010612 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.11 Other | | 0.0009358 | | | 7.88 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: 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 : 11737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -455.58318 -455.58318 -28.533603 74.595389 -49.294362 -110.90184 -455.58318 0 11745 -455.58335 -455.58335 -32.677384 -30.830005 -85.244594 18.042448 -455.58335 0 Loop time of 0.0252419 on 1 procs for 8 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 = -455.583176853 -455.58335364 -455.58335364 Force two-norm initial, final = 0.185684 0.118293 Force max component initial, final = 0.136504 0.10492 Final line search alpha, max atom move = 7.60622e-07 7.98043e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018845 | 0.018845 | 0.018845 | 0.0 | 74.66 Neigh | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 15.10 Comm | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.001718 | | | 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: 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 : 11745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11745 -455.60744 -455.60744 -110.65736 21.609274 -166.83355 -186.7478 -455.60744 0 11774 -455.60818 -455.60818 73.337297 107.28176 35.784944 76.945188 -455.60818 0 Loop time of 0.0478711 on 1 procs for 29 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 = -455.607438016 -455.608182043 -455.608182043 Force two-norm initial, final = 0.324205 0.168822 Force max component initial, final = 0.229858 0.132024 Final line search alpha, max atom move = 2.50952e-07 3.31317e-08 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036977 | 0.036977 | 0.036977 | 0.0 | 77.24 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 12.03 Comm | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003537 | | | 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: 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 : 11774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11774 -455.63873 -455.63873 -38.890884 161.56031 -71.962168 -206.27079 -455.63873 0 11790 -455.63942 -455.63942 7.2491857 12.349222 3.4634924 5.9348423 -455.63942 0 Loop time of 0.0332181 on 1 procs for 16 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.638725567 -455.639415184 -455.639415184 Force two-norm initial, final = 0.349284 0.0300429 Force max component initial, final = 0.253856 0.0151943 Final line search alpha, max atom move = 1.00425e-05 1.52588e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024018 | 0.024018 | 0.024018 | 0.0 | 72.30 Neigh | 0.005707 | 0.005707 | 0.005707 | 0.0 | 17.18 Comm | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002306 | | | 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: 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 : 11790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11790 -455.67393 -455.67393 -131.07383 60.391872 -123.66697 -329.94639 -455.67393 0 11800 -455.67498 -455.67498 -47.871807 -121.12467 -40.273861 17.783111 -455.67498 0 11809 -455.67516 -455.67516 12.365013 19.702071 19.614771 -2.2218024 -455.67516 0 Loop time of 0.0442669 on 1 procs for 19 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 = -455.67393147 -455.675160052 -455.675160052 Force two-norm initial, final = 0.456146 0.0481939 Force max component initial, final = 0.406046 0.0242399 Final line search alpha, max atom move = 3.53121e-06 8.55963e-08 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031623 | 0.031623 | 0.031623 | 0.0 | 71.44 Neigh | 0.0077024 | 0.0077024 | 0.0077024 | 0.0 | 17.40 Comm | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 3.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003306 | | | 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: 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 : 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 -455.71164 -455.71164 -140.09914 65.101869 -124.54173 -360.85757 -455.71164 0 11822 -455.71249 -455.71249 6.6391705 14.242415 -38.71554 44.390636 -455.71249 0 Loop time of 0.026866 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 = -455.711636304 -455.712490631 -455.712490631 Force two-norm initial, final = 0.487416 0.0847969 Force max component initial, final = 0.44404 0.0546349 Final line search alpha, max atom move = 1.39643e-06 7.62939e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021667 | 0.021667 | 0.021667 | 0.0 | 80.65 Neigh | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 8.84 Comm | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001958 | | | 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: 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 : 11822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11822 -455.74652 -455.74652 -135.67953 69.063188 -189.71077 -286.391 -455.74652 0 11856 -455.74851 -455.74851 37.719395 46.640682 28.582105 37.935397 -455.74851 0 Loop time of 0.054018 on 1 procs for 34 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 = -455.74651806 -455.748506822 -455.748506822 Force two-norm initial, final = 0.448515 0.0839798 Force max component initial, final = 0.352373 0.057368 Final line search alpha, max atom move = 1.3299e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041997 | 0.041997 | 0.041997 | 0.0 | 77.75 Neigh | 0.0059915 | 0.0059915 | 0.0059915 | 0.0 | 11.09 Comm | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.004292 | | | 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: 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 = 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 : 11856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11856 -455.77642 -455.77642 -70.776293 134.19608 -125.03765 -221.48731 -455.77642 0 11875 -455.77722 -455.77722 -17.948541 -20.881408 -23.46949 -9.4947258 -455.77722 0 Loop time of 0.0361979 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 = -455.776420555 -455.777222238 -455.777222238 Force two-norm initial, final = 0.366597 0.0542892 Force max component initial, final = 0.272483 0.0288757 Final line search alpha, max atom move = 3.07755e-06 8.88663e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025024 | 0.025024 | 0.025024 | 0.0 | 69.13 Neigh | 0.0075412 | 0.0075412 | 0.0075412 | 0.0 | 20.83 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002325 | | | 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: 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 = 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 : 11875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11875 -455.79318 -455.79318 -69.348988 107.19264 -167.9207 -147.31891 -455.79318 0 11878 -455.79322 -455.79322 -36.543085 -37.988942 -49.656808 -21.983504 -455.79322 0 Loop time of 0.016782 on 1 procs for 3 steps with 116 atoms 119.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.793180584 -455.793216331 -455.793216331 Force two-norm initial, final = 0.306722 0.088396 Force max component initial, final = 0.206575 0.0610955 Final line search alpha, max atom move = 1.57393e-06 9.61601e-08 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01431 | 0.01431 | 0.01431 | 0.0 | 85.27 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.37 Comm | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001239 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11878 -455.79153 -455.79153 -14.62246 117.94983 -166.73523 4.9180253 -455.79153 0 11880 -455.79155 -455.79155 77.960113 102.15654 56.5012 75.222598 -455.79155 0 Loop time of 0.01753 on 1 procs for 2 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 = -455.791529682 -455.791554017 -455.791554017 Force two-norm initial, final = 0.252974 0.17328 Force max component initial, final = 0.205112 0.125644 Final line search alpha, max atom move = 2.10126e-07 2.64011e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015578 | 0.015578 | 0.015578 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001473 | | | 8.41 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11880 -455.76889 -455.76889 179.80258 272.75892 -24.600864 291.24969 -455.76889 0 11898 -455.76925 -455.76925 -17.0731 5.952249 -16.286811 -40.884739 -455.76925 0 Loop time of 0.0335331 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 = -455.768885533 -455.769249759 -455.769249759 Force two-norm initial, final = 0.496652 0.0565391 Force max component initial, final = 0.358266 0.0502889 Final line search alpha, max atom move = 4.43272e-06 2.22917e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024589 | 0.024589 | 0.024589 | 0.0 | 73.33 Neigh | 0.0055084 | 0.0055084 | 0.0055084 | 0.0 | 16.43 Comm | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002324 | | | 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11898 -455.72456 -455.72456 157.82925 164.80807 -58.401772 367.08146 -455.72456 0 11900 -455.72465 -455.72465 -47.614852 -23.183324 -24.937248 -94.723984 -455.72465 0 11932 -455.72605 -455.72605 4.1325869 -1.1176145 1.7803822 11.734993 -455.72605 0 Loop time of 0.0598271 on 1 procs for 34 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 = -455.724563245 -455.72604843 -455.72604843 Force two-norm initial, final = 0.521204 0.0161558 Force max component initial, final = 0.451601 0.0144351 Final line search alpha, max atom move = 4.45205e-05 6.42656e-07 Iterations, force evaluations = 34 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040878 | 0.040878 | 0.040878 | 0.0 | 68.33 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 21.03 Comm | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 3.49 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.00422 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 11932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -455.66196 -455.66196 233.58146 117.60565 -3.6229924 586.76173 -455.66196 0 11962 -455.66487 -455.66487 24.835498 20.968779 26.697163 26.84055 -455.66487 0 Loop time of 0.057446 on 1 procs for 30 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 = -455.661957985 -455.664870031 -455.664870031 Force two-norm initial, final = 0.76354 0.0593686 Force max component initial, final = 0.721936 0.0330156 Final line search alpha, max atom move = 2.26803e-06 7.48804e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036927 | 0.036927 | 0.036927 | 0.0 | 64.28 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 25.77 Comm | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003567 | | | 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: 15600 ave 15600 max 15600 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 : 11962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11962 -455.58633 -455.58633 285.00711 80.845737 48.990024 725.18556 -455.58633 0 11981 -455.59029 -455.59029 45.511179 49.1169 51.96908 35.447558 -455.59029 0 Loop time of 0.0443609 on 1 procs for 19 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 = -455.586331967 -455.59029302 -455.59029302 Force two-norm initial, final = 0.929263 0.108269 Force max component initial, final = 0.892379 0.0639694 Final line search alpha, max atom move = 5.96332e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031259 | 0.031259 | 0.031259 | 0.0 | 70.47 Neigh | 0.0082648 | 0.0082648 | 0.0082648 | 0.0 | 18.63 Comm | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003311 | | | 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: 15600 ave 15600 max 15600 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 : 11981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11981 -455.50157 -455.50157 324.34396 53.100474 98.053406 821.87801 -455.50157 0 12000 -455.50791 -455.50791 -306.46528 -362.64357 -245.72209 -311.03017 -455.50791 0 12026 -455.50982 -455.50982 -3.866656 30.757246 -42.541393 0.1841792 -455.50982 0 Loop time of 0.0738552 on 1 procs for 45 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 = -455.501569155 -455.509823636 -455.509823636 Force two-norm initial, final = 1.06185 0.0753798 Force max component initial, final = 1.01154 0.0523671 Final line search alpha, max atom move = 1.54272e-06 8.07879e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046498 | 0.046498 | 0.046498 | 0.0 | 62.96 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 26.96 Comm | 0.0027859 | 0.0027859 | 0.0027859 | 0.0 | 3.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.06 Other | | 0.004596 | | | 6.22 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: 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 = 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 : 12026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12026 -455.4214 -455.4214 272.91343 -1.3611697 19.068728 801.03273 -455.4214 0 12100 -455.42754 -455.42754 134.19793 90.759024 167.10858 144.72619 -455.42754 0 12130 -455.42775 -455.42775 5.4901026 6.5733453 14.9961 -5.099137 -455.42775 0 Loop time of 0.137552 on 1 procs for 104 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 = -455.421400121 -455.427753941 -455.427753941 Force two-norm initial, final = 1.02262 0.0237655 Force max component initial, final = 0.986121 0.0184667 Final line search alpha, max atom move = 1.52588e-05 2.81779e-07 Iterations, force evaluations = 104 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092935 | 0.092935 | 0.092935 | 0.0 | 67.56 Neigh | 0.030331 | 0.030331 | 0.030331 | 0.0 | 22.05 Comm | 0.0049741 | 0.0049741 | 0.0049741 | 0.0 | 3.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.09 Other | | 0.009163 | | | 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: 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 = 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 : 12130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12130 -455.34274 -455.34274 285.18423 -26.018415 88.406461 793.16466 -455.34274 0 12178 -455.34788 -455.34788 59.213868 77.129116 66.277504 34.234986 -455.34788 0 Loop time of 0.080014 on 1 procs for 48 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.342736956 -455.347883497 -455.347883497 Force two-norm initial, final = 1.01645 0.133763 Force max component initial, final = 0.976647 0.09502 Final line search alpha, max atom move = 3.6074e-07 3.42775e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053217 | 0.053217 | 0.053217 | 0.0 | 66.51 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 22.98 Comm | 0.0029452 | 0.0029452 | 0.0029452 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.09 Other | | 0.005386 | | | 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: 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 = 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 : 12178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12178 -455.27037 -455.27037 341.2353 71.186749 146.19625 806.32291 -455.27037 0 12200 -455.27556 -455.27556 -123.5426 -176.73795 -154.96265 -38.927197 -455.27556 0 12249 -455.2769 -455.2769 24.629717 30.839073 32.537097 10.51298 -455.2769 0 Loop time of 0.130154 on 1 procs for 71 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 = -455.270369447 -455.276903496 -455.276903496 Force two-norm initial, final = 1.04493 0.0688089 Force max component initial, final = 0.993049 0.0400832 Final line search alpha, max atom move = 1.88446e-06 7.55352e-08 Iterations, force evaluations = 71 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073919 | 0.073919 | 0.073919 | 0.0 | 56.79 Neigh | 0.043314 | 0.043314 | 0.043314 | 0.0 | 33.28 Comm | 0.0051155 | 0.0051155 | 0.0051155 | 0.0 | 3.93 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.07 Other | | 0.007704 | | | 5.92 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: 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 = 96 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12249 -455.21318 -455.21318 290.8136 53.417586 113.59953 705.4237 -455.21318 0 12283 -455.21639 -455.21639 16.736516 10.437451 19.707948 20.06415 -455.21639 0 Loop time of 0.0620661 on 1 procs for 34 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 = -455.213183807 -455.216389757 -455.216389757 Force two-norm initial, final = 0.904111 0.0421743 Force max component initial, final = 0.869033 0.0247127 Final line search alpha, max atom move = 5.48692e-06 1.35597e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041469 | 0.041469 | 0.041469 | 0.0 | 66.81 Neigh | 0.014032 | 0.014032 | 0.014032 | 0.0 | 22.61 Comm | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.004289 | | | 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: 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 : 12283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12283 -455.16462 -455.16462 252.04433 34.575501 94.478625 627.07885 -455.16462 0 12300 -455.1673 -455.1673 15.458978 19.434514 -17.502315 44.444735 -455.1673 0 12378 -455.16863 -455.16863 9.8268989 21.767668 25.110422 -17.397393 -455.16863 0 Loop time of 0.139072 on 1 procs for 95 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 = -455.164624036 -455.168626309 -455.168626309 Force two-norm initial, final = 0.805404 0.0531391 Force max component initial, final = 0.772701 0.0309499 Final line search alpha, max atom move = 2.46508e-06 7.62939e-08 Iterations, force evaluations = 95 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096106 | 0.096106 | 0.096106 | 0.0 | 69.10 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 20.43 Comm | 0.004842 | 0.004842 | 0.004842 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.09 Other | | 0.00956 | | | 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: 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 = 69 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 : 12378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12378 -455.12976 -455.12976 199.98166 39.2499 88.070715 472.62435 -455.12976 0 12400 -455.13198 -455.13198 -18.395218 18.884008 -11.889763 -62.179901 -455.13198 0 12441 -455.13259 -455.13259 38.376082 35.441934 28.791888 50.894425 -455.13259 0 Loop time of 0.0994389 on 1 procs for 63 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 = -455.129755447 -455.132586678 -455.132586678 Force two-norm initial, final = 0.615768 0.0870192 Force max component initial, final = 0.582509 0.0627232 Final line search alpha, max atom move = 1.47215e-06 9.23378e-08 Iterations, force evaluations = 63 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060899 | 0.060899 | 0.060899 | 0.0 | 61.24 Neigh | 0.02856 | 0.02856 | 0.02856 | 0.0 | 28.72 Comm | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 3.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.07 Other | | 0.006155 | | | 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 = 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 : 12441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12441 -455.10558 -455.10558 178.28707 46.47628 74.844781 413.54016 -455.10558 0 12478 -455.10666 -455.10666 3.6576477 5.476951 2.8390762 2.6569159 -455.10666 0 Loop time of 0.0765951 on 1 procs for 37 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 = -455.105584686 -455.106658024 -455.106658024 Force two-norm initial, final = 0.533267 0.0274993 Force max component initial, final = 0.509774 0.006753 Final line search alpha, max atom move = 1.52588e-05 1.03043e-07 Iterations, force evaluations = 37 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053045 | 0.053045 | 0.053045 | 0.0 | 69.25 Neigh | 0.014931 | 0.014931 | 0.014931 | 0.0 | 19.49 Comm | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.005895 | | | 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 = 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 : 12478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12478 -455.08964 -455.08964 96.470289 14.303692 32.709035 242.39814 -455.08964 0 12500 -455.09042 -455.09042 -11.955868 -27.959448 -2.9022044 -5.0059526 -455.09042 0 12532 -455.091 -455.091 17.871408 30.977132 38.887281 -16.25019 -455.091 0 Loop time of 0.0951419 on 1 procs for 54 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 = -455.08963824 -455.091004434 -455.091004434 Force two-norm initial, final = 0.314479 0.0656148 Force max component initial, final = 0.298851 0.0479496 Final line search alpha, max atom move = 2.86978e-06 1.37605e-07 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052252 | 0.052252 | 0.052252 | 0.0 | 54.92 Neigh | 0.033591 | 0.033591 | 0.033591 | 0.0 | 35.31 Comm | 0.003897 | 0.003897 | 0.003897 | 0.0 | 4.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.08 Other | | 0.005304 | | | 5.57 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: 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 = 80 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 : 12532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12532 -455.08356 -455.08356 61.273669 38.433843 51.952046 93.435117 -455.08356 0 12542 -455.08363 -455.08363 -0.25110973 -1.8478344 -4.8228343 5.9173395 -455.08363 0 Loop time of 0.0317791 on 1 procs for 10 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 = -455.083560496 -455.083625836 -455.083625836 Force two-norm initial, final = 0.143338 0.021441 Force max component initial, final = 0.115206 0.00729629 Final line search alpha, max atom move = 1.52588e-05 1.11333e-07 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020721 | 0.020721 | 0.020721 | 0.0 | 65.20 Neigh | 0.0078268 | 0.0078268 | 0.0078268 | 0.0 | 24.63 Comm | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002026 | | | 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: 15600 ave 15600 max 15600 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 : 12542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12542 -455.08479 -455.08479 -5.3652444 1.9919848 -8.5923105 -9.4954074 -455.08479 0 12579 -455.08494 -455.08494 7.2114005 -1.195817 9.5036212 13.326397 -455.08494 0 Loop time of 0.052794 on 1 procs for 37 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 = -455.084793534 -455.084937435 -455.084937435 Force two-norm initial, final = 0.0266637 0.0285212 Force max component initial, final = 0.0117085 0.0164326 Final line search alpha, max atom move = 9.28566e-06 1.52588e-07 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037946 | 0.037946 | 0.037946 | 0.0 | 71.87 Neigh | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 17.54 Comm | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003676 | | | 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: 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 = 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 : 12579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12579 -455.09441 -455.09441 -45.43526 -1.0583898 -10.792427 -124.45496 -455.09441 0 12600 -455.0946 -455.0946 -4.7010932 -10.981737 -3.3887897 0.26724667 -455.0946 0 12604 -455.0946 -455.0946 7.8672749 17.526751 -16.470455 22.545528 -455.0946 0 Loop time of 0.046509 on 1 procs for 25 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 = -455.09440829 -455.094604079 -455.094604079 Force two-norm initial, final = 0.163275 0.0427619 Force max component initial, final = 0.153461 0.027801 Final line search alpha, max atom move = 6.20036e-06 1.72376e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030455 | 0.030455 | 0.030455 | 0.0 | 65.48 Neigh | 0.011205 | 0.011205 | 0.011205 | 0.0 | 24.09 Comm | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 3.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.10 Other | | 0.003056 | | | 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: 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 = 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 : 12604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12604 -455.11262 -455.11262 -90.397258 14.754634 -53.136243 -232.81016 -455.11262 0 12651 -455.11307 -455.11307 13.870053 5.3755601 20.581413 15.653187 -455.11307 0 Loop time of 0.0664461 on 1 procs for 47 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 = -455.11261531 -455.113066701 -455.113066701 Force two-norm initial, final = 0.301809 0.0336454 Force max component initial, final = 0.287052 0.0253751 Final line search alpha, max atom move = 8.92454e-06 2.26461e-07 Iterations, force evaluations = 47 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048728 | 0.048728 | 0.048728 | 0.0 | 73.34 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 15.44 Comm | 0.002326 | 0.002326 | 0.002326 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.10 Other | | 0.005064 | | | 7.62 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: 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 : 12651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12651 -455.13997 -455.13997 -129.67514 -3.5571578 -32.976623 -352.49164 -455.13997 0 12689 -455.14093 -455.14093 38.549849 30.75146 25.721093 59.176995 -455.14093 0 Loop time of 0.065366 on 1 procs for 38 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 = -455.139969684 -455.140934059 -455.140934059 Force two-norm initial, final = 0.448371 0.0889767 Force max component initial, final = 0.434575 0.0729659 Final line search alpha, max atom move = 8.57059e-07 6.2536e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042111 | 0.042111 | 0.042111 | 0.0 | 64.42 Neigh | 0.016592 | 0.016592 | 0.016592 | 0.0 | 25.38 Comm | 0.0024357 | 0.0024357 | 0.0024357 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.004179 | | | 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: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 12689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12689 -455.17711 -455.17711 -146.99848 12.443379 -41.120677 -412.31815 -455.17711 0 12700 -455.17841 -455.17841 -102.2106 -233.82175 -35.058995 -37.751053 -455.17841 0 12708 -455.17875 -455.17875 11.04675 -20.022485 11.165916 41.996819 -455.17875 0 Loop time of 0.0384068 on 1 procs for 19 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 = -455.177110836 -455.178752833 -455.178752833 Force two-norm initial, final = 0.530303 0.0706234 Force max component initial, final = 0.508255 0.0517768 Final line search alpha, max atom move = 1.57883e-06 8.17466e-08 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027256 | 0.027256 | 0.027256 | 0.0 | 70.97 Neigh | 0.0071509 | 0.0071509 | 0.0071509 | 0.0 | 18.62 Comm | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 3.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.002604 | | | 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: 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 : 12708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12708 -455.22467 -455.22467 -213.99938 -51.263243 -66.046221 -524.68866 -455.22467 0 12727 -455.22718 -455.22718 57.714195 61.893561 77.528056 33.72097 -455.22718 0 Loop time of 0.04091 on 1 procs for 19 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 = -455.224674495 -455.227183708 -455.227183708 Force two-norm initial, final = 0.674531 0.151094 Force max component initial, final = 0.646663 0.0955268 Final line search alpha, max atom move = 3.99333e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027663 | 0.027663 | 0.027663 | 0.0 | 67.62 Neigh | 0.0090981 | 0.0090981 | 0.0090981 | 0.0 | 22.24 Comm | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.002633 | | | 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: 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 : 12727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12727 -455.28322 -455.28322 -198.55513 25.851441 -6.8618293 -614.65499 -455.28322 0 12800 -455.29065 -455.29065 -100.49016 -180.89312 -24.241954 -96.335421 -455.29065 0 12810 -455.29082 -455.29082 11.547997 -9.1572739 -6.936971 50.738236 -455.29082 0 Loop time of 0.129746 on 1 procs for 83 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 = -455.283221268 -455.290815622 -455.290815622 Force two-norm initial, final = 0.778306 0.0656817 Force max component initial, final = 0.757353 0.0625334 Final line search alpha, max atom move = 2.51575e-06 1.57318e-07 Iterations, force evaluations = 83 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081907 | 0.081907 | 0.081907 | 0.0 | 63.13 Neigh | 0.03406 | 0.03406 | 0.03406 | 0.0 | 26.25 Comm | 0.0050604 | 0.0050604 | 0.0050604 | 0.0 | 3.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.11 Other | | 0.008551 | | | 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: 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 = 78 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 : 12810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12810 -455.35787 -455.35787 -259.19351 -21.991554 -89.994015 -665.59495 -455.35787 0 12838 -455.3621 -455.3621 50.014036 59.431454 42.118173 48.492482 -455.3621 0 Loop time of 0.0499489 on 1 procs for 28 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 = -455.357874563 -455.362097747 -455.362097747 Force two-norm initial, final = 0.857727 0.116942 Force max component initial, final = 0.819924 0.0731783 Final line search alpha, max atom move = 6.78916e-07 4.96819e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035817 | 0.035817 | 0.035817 | 0.0 | 71.71 Neigh | 0.0086119 | 0.0086119 | 0.0086119 | 0.0 | 17.24 Comm | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003773 | | | 7.55 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: 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 = 13 Displacing atoms ... WARNING: Using '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 -455.43392 -455.43392 -217.40836 66.411669 -34.254194 -684.38255 -455.43392 0 12868 -455.44023 -455.44023 18.079202 6.854688 -9.8684774 57.251395 -455.44023 0 Loop time of 0.055876 on 1 procs for 30 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 = -455.433915296 -455.44022688 -455.44022688 Force two-norm initial, final = 0.885925 0.0913585 Force max component initial, final = 0.842844 0.0705318 Final line search alpha, max atom move = 8.22054e-07 5.7981e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040007 | 0.040007 | 0.040007 | 0.0 | 71.60 Neigh | 0.0094337 | 0.0094337 | 0.0094337 | 0.0 | 16.88 Comm | 0.001967 | 0.001967 | 0.001967 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.10 Other | | 0.00441 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12868 -455.51465 -455.51465 -249.83338 9.6607481 -74.688476 -684.47242 -455.51465 0 12900 -455.5207 -455.5207 -244.34523 -583.18996 -0.04513433 -149.8006 -455.5207 0 12907 -455.52183 -455.52183 50.564398 57.657349 61.045178 32.990666 -455.52183 0 Loop time of 0.059835 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.51465432 -455.52183108 -455.52183108 Force two-norm initial, final = 0.882695 0.147904 Force max component initial, final = 0.842757 0.075144 Final line search alpha, max atom move = 4.01775e-07 3.0191e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039339 | 0.039339 | 0.039339 | 0.0 | 65.75 Neigh | 0.014413 | 0.014413 | 0.014413 | 0.0 | 24.09 Comm | 0.0021844 | 0.0021844 | 0.0021844 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.003826 | | | 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: 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 = 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 : 12907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12907 -455.59323 -455.59323 -216.35011 22.040855 12.215476 -683.30665 -455.59323 0 12940 -455.60161 -455.60161 47.991698 59.794407 69.887153 14.293534 -455.60161 0 Loop time of 0.0509989 on 1 procs for 33 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 = -455.593229531 -455.601610156 -455.601610156 Force two-norm initial, final = 0.895327 0.132294 Force max component initial, final = 0.84111 0.0860053 Final line search alpha, max atom move = 4.4081e-07 3.7912e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034666 | 0.034666 | 0.034666 | 0.0 | 67.97 Neigh | 0.010964 | 0.010964 | 0.010964 | 0.0 | 21.50 Comm | 0.001802 | 0.001802 | 0.001802 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003517 | | | 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: 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 = 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 : 12940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12940 -455.66916 -455.66916 -217.90873 -31.336623 45.458102 -667.84766 -455.66916 0 13000 -455.67511 -455.67511 46.450879 -54.107802 125.48799 67.972453 -455.67511 0 13064 -455.67575 -455.67575 13.385215 5.3877014 19.731395 15.036548 -455.67575 0 Loop time of 0.168676 on 1 procs for 124 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 = -455.669161989 -455.675753439 -455.675753439 Force two-norm initial, final = 0.843082 0.0316823 Force max component initial, final = 0.821878 0.0242739 Final line search alpha, max atom move = 1.07285e-05 2.60423e-07 Iterations, force evaluations = 124 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099576 | 0.099576 | 0.099576 | 0.0 | 59.03 Neigh | 0.052112 | 0.052112 | 0.052112 | 0.0 | 30.89 Comm | 0.00668 | 0.00668 | 0.00668 | 0.0 | 3.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.07 Other | | 0.01018 | | | 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 = 134 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13064 -455.73128 -455.73128 -225.16287 -139.72782 27.696316 -563.45711 -455.73128 0 13100 -455.73406 -455.73406 68.168029 123.08998 97.230442 -15.816339 -455.73406 0 13128 -455.73419 -455.73419 40.753331 24.015079 44.314261 53.930654 -455.73419 0 Loop time of 0.0903642 on 1 procs for 64 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 = -455.731283972 -455.734190846 -455.734190846 Force two-norm initial, final = 0.737894 0.0913659 Force max component initial, final = 0.69328 0.0663746 Final line search alpha, max atom move = 7.89084e-07 5.23751e-08 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060095 | 0.060095 | 0.060095 | 0.0 | 66.50 Neigh | 0.020544 | 0.020544 | 0.020544 | 0.0 | 22.73 Comm | 0.0033197 | 0.0033197 | 0.0033197 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.09 Other | | 0.006309 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 13128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13128 -455.7726 -455.7726 -143.79641 -156.19462 93.168294 -368.36292 -455.7726 0 13180 -455.77446 -455.77446 15.843494 11.595749 18.914462 17.020271 -455.77446 0 Loop time of 0.077173 on 1 procs for 52 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 = -455.772597866 -455.774461966 -455.774461966 Force two-norm initial, final = 0.522942 0.0439128 Force max component initial, final = 0.453149 0.02326 Final line search alpha, max atom move = 3.28005e-06 7.62939e-08 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053592 | 0.053592 | 0.053592 | 0.0 | 69.44 Neigh | 0.015024 | 0.015024 | 0.015024 | 0.0 | 19.47 Comm | 0.0027299 | 0.0027299 | 0.0027299 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.10 Other | | 0.005749 | | | 7.45 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: 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 = 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 : 13180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13180 -455.79269 -455.79269 -92.227572 -176.9496 113.75812 -213.49124 -455.79269 0 13200 -455.79328 -455.79328 -84.017575 -161.33674 -47.511858 -43.204133 -455.79328 0 13205 -455.7933 -455.7933 5.5510113 -18.259276 -26.437554 61.349864 -455.7933 0 Loop time of 0.04901 on 1 procs for 25 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 = -455.792693224 -455.793304332 -455.793304332 Force two-norm initial, final = 0.378256 0.0867749 Force max component initial, final = 0.262601 0.0754745 Final line search alpha, max atom move = 1.01086e-06 7.62939e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032599 | 0.032599 | 0.032599 | 0.0 | 66.51 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 22.89 Comm | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003352 | | | 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: 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 : 13205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13205 -455.7908 -455.7908 -14.591546 -191.0204 111.25425 35.99152 -455.7908 0 13207 -455.79086 -455.79086 82.673839 67.322209 104.34525 76.354057 -455.79086 0 Loop time of 0.014889 on 1 procs for 2 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 = -455.790797654 -455.790858277 -455.790858277 Force two-norm initial, final = 0.276076 0.180202 Force max component initial, final = 0.234946 0.128313 Final line search alpha, max atom move = 2.09642e-07 2.68998e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013257 | 0.013257 | 0.013257 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001209 | | | 8.12 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13207 -455.77044 -455.77044 144.08676 -73.577554 268.7637 237.07414 -455.77044 0 13220 -455.77077 -455.77077 -1.708038 -9.7764673 -12.159338 16.811692 -455.77077 0 Loop time of 0.0435371 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 = -455.770442259 -455.770771076 -455.770771076 Force two-norm initial, final = 0.454797 0.0351108 Force max component initial, final = 0.330547 0.0206759 Final line search alpha, max atom move = 7.62939e-06 1.57745e-07 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030011 | 0.030011 | 0.030011 | 0.0 | 68.93 Neigh | 0.0086071 | 0.0086071 | 0.0086071 | 0.0 | 19.77 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003329 | | | 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: 15600 ave 15600 max 15600 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 : 13220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13220 -455.73781 -455.73781 159.31947 62.141819 36.616283 379.2003 -455.73781 0 13243 -455.73877 -455.73877 12.214573 9.3683286 9.2618749 18.013515 -455.73877 0 Loop time of 0.0566161 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 = -455.737813357 -455.738766141 -455.738766141 Force two-norm initial, final = 0.487055 0.0341144 Force max component initial, final = 0.466413 0.0221526 Final line search alpha, max atom move = 6.16983e-06 1.36678e-07 Iterations, force evaluations = 23 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038249 | 0.038249 | 0.038249 | 0.0 | 67.56 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 21.56 Comm | 0.0020452 | 0.0020452 | 0.0020452 | 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 | | 0.004072 | | | 7.19 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 = 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 : 13243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13243 -455.7 -455.7 154.51184 -84.219982 176.14245 371.61306 -455.7 0 13272 -455.70142 -455.70142 -5.0995098 13.896698 -25.489766 -3.7054614 -455.70142 0 Loop time of 0.0507119 on 1 procs for 29 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 = -455.700001647 -455.701423134 -455.701423134 Force two-norm initial, final = 0.531026 0.0384598 Force max component initial, final = 0.457125 0.0313544 Final line search alpha, max atom move = 7.60177e-06 2.38349e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035158 | 0.035158 | 0.035158 | 0.0 | 69.33 Neigh | 0.010079 | 0.010079 | 0.010079 | 0.0 | 19.88 Comm | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.12 Other | | 0.003643 | | | 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 = 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 : 13272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -455.6577 -455.6577 168.91197 -50.908803 133.25996 424.38475 -455.6577 0 13300 -455.65938 -455.65938 -97.321297 -34.627912 -120.86841 -136.46757 -455.65938 0 13318 -455.6596 -455.6596 11.386692 13.375058 -18.681835 39.466854 -455.6596 0 Loop time of 0.0745621 on 1 procs for 46 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 = -455.657703162 -455.659601879 -455.659601879 Force two-norm initial, final = 0.56957 0.0584041 Force max component initial, final = 0.522096 0.0485461 Final line search alpha, max atom move = 3.36735e-06 1.63472e-07 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049234 | 0.049234 | 0.049234 | 0.0 | 66.03 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 23.30 Comm | 0.002749 | 0.002749 | 0.002749 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.005124 | | | 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: 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 = 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 : 13318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13318 -455.61638 -455.61638 193.24008 -36.176989 126.0412 489.85604 -455.61638 0 13361 -455.61824 -455.61824 9.4236821 -0.53862885 8.2790185 20.530657 -455.61824 0 Loop time of 0.071089 on 1 procs for 43 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 = -455.616378094 -455.618241734 -455.618241734 Force two-norm initial, final = 0.641804 0.0309744 Force max component initial, final = 0.602709 0.0252553 Final line search alpha, max atom move = 1.1287e-05 2.85056e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046173 | 0.046173 | 0.046173 | 0.0 | 64.95 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 24.59 Comm | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.004802 | | | 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: 15624 ave 15624 max 15624 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 : 13361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13361 -455.5793 -455.5793 175.67676 -49.752526 132.16893 444.61387 -455.5793 0 13400 -455.58108 -455.58108 -56.840883 -82.13981 -47.101036 -41.281801 -455.58108 0 13402 -455.58109 -455.58109 3.6028933 -20.42229 11.527551 19.703418 -455.58109 0 Loop time of 0.074317 on 1 procs for 41 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 = -455.579300151 -455.581086593 -455.581086593 Force two-norm initial, final = 0.588774 0.0408562 Force max component initial, final = 0.547116 0.0251374 Final line search alpha, max atom move = 5.12623e-06 1.2886e-07 Iterations, force evaluations = 41 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048257 | 0.048257 | 0.048257 | 0.0 | 64.93 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 24.84 Comm | 0.002667 | 0.002667 | 0.002667 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.09 Other | | 0.004843 | | | 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: 15624 ave 15624 max 15624 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 : 13402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13402 -455.54916 -455.54916 142.96323 -66.732949 112.81128 382.81137 -455.54916 0 13433 -455.55053 -455.55053 43.576096 101.07473 -67.110702 96.764262 -455.55053 0 Loop time of 0.0631719 on 1 procs for 31 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 = -455.549157291 -455.550525514 -455.550525514 Force two-norm initial, final = 0.510765 0.192583 Force max component initial, final = 0.471124 0.124436 Final line search alpha, max atom move = 1.98044e-07 2.46437e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039269 | 0.039269 | 0.039269 | 0.0 | 62.16 Neigh | 0.01742 | 0.01742 | 0.01742 | 0.0 | 27.58 Comm | 0.0024259 | 0.0024259 | 0.0024259 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004007 | | | 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 = 38 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 : 13433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13433 -455.52766 -455.52766 148.14463 64.710968 6.9748645 372.74806 -455.52766 0 13457 -455.5282 -455.5282 24.891001 19.959953 -9.4568359 64.169887 -455.5282 0 Loop time of 0.0464151 on 1 procs for 24 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 = -455.527663776 -455.528198435 -455.528198435 Force two-norm initial, final = 0.471858 0.0900872 Force max component initial, final = 0.458778 0.078969 Final line search alpha, max atom move = 9.66125e-07 7.62939e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030739 | 0.030739 | 0.030739 | 0.0 | 66.23 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 23.47 Comm | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.002993 | | | 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: 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 = 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 : 13457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13457 -455.51491 -455.51491 94.95466 0.077454843 37.521289 247.26524 -455.51491 0 13500 -455.51576 -455.51576 12.676161 -7.5256611 22.385276 23.168868 -455.51576 0 Loop time of 0.0603518 on 1 procs for 43 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 = -455.514912516 -455.51576369 -455.51576369 Force two-norm initial, final = 0.316966 0.0434136 Force max component initial, final = 0.30436 0.0285161 Final line search alpha, max atom move = 4.8629e-06 1.38671e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040198 | 0.040198 | 0.040198 | 0.0 | 66.61 Neigh | 0.014039 | 0.014039 | 0.014039 | 0.0 | 23.26 Comm | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.00388 | | | 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: 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 = 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 : 13500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13500 -455.513 -455.513 44.830172 -5.1116681 38.833848 100.76833 -455.513 0 13501 -455.513 -455.513 44.830172 -5.1116681 38.833848 100.76833 -455.513 0 Loop time of 0.0151019 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 = -455.512999118 -455.512999118 -455.512999118 Force two-norm initial, final = 0.134825 0.134825 Force max component initial, final = 0.124044 0.124044 Final line search alpha, max atom move = 6.15055e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012749 | 0.012749 | 0.012749 | 0.0 | 84.42 Neigh | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 4.67 Comm | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001209 | | | 8.00 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: 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 : 13501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13501 -455.52047 -455.52047 40.566889 19.529794 25.44145 76.729424 -455.52047 0 13502 -455.52047 -455.52047 40.566889 19.529794 25.44145 76.729424 -455.52047 0 Loop time of 0.0154579 on 1 procs for 1 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 = -455.520473702 -455.520473702 -455.520473702 Force two-norm initial, final = 0.103876 0.103876 Force max component initial, final = 0.0944526 0.0944526 Final line search alpha, max atom move = 8.07748e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013062 | 0.013062 | 0.013062 | 0.0 | 84.50 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 4.72 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001172 | | | 7.58 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: 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 : 13502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13502 -455.53752 -455.53752 -1.3356732 61.783602 -16.172891 -49.617731 -455.53752 0 13522 -455.53774 -455.53774 12.006197 -12.285743 24.226803 24.077531 -455.53774 0 Loop time of 0.0402701 on 1 procs for 20 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 = -455.537519544 -455.537737095 -455.537737095 Force two-norm initial, final = 0.112686 0.0483545 Force max component initial, final = 0.0760546 0.0298237 Final line search alpha, max atom move = 4.63893e-06 1.3835e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028257 | 0.028257 | 0.028257 | 0.0 | 70.17 Neigh | 0.0078511 | 0.0078511 | 0.0078511 | 0.0 | 19.50 Comm | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002725 | | | 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: 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 : 13522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13522 -455.56314 -455.56314 -66.183875 39.600558 -42.762375 -195.38981 -455.56314 0 13541 -455.56361 -455.56361 20.319104 1.8337977 31.909563 27.213951 -455.56361 0 Loop time of 0.043272 on 1 procs for 19 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 = -455.563138409 -455.563605553 -455.563605553 Force two-norm initial, final = 0.264904 0.0550447 Force max component initial, final = 0.240518 0.0392774 Final line search alpha, max atom move = 3.38434e-06 1.32928e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028512 | 0.028512 | 0.028512 | 0.0 | 65.89 Neigh | 0.010213 | 0.010213 | 0.010213 | 0.0 | 23.60 Comm | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002919 | | | 6.75 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: 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 : 13541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13541 -455.59568 -455.59568 -91.578444 53.640079 -57.255632 -271.11978 -455.59568 0 13554 -455.59642 -455.59642 14.887252 5.6340978 25.686404 13.341253 -455.59642 0 Loop time of 0.0380499 on 1 procs for 13 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 = -455.595676169 -455.596422635 -455.596422635 Force two-norm initial, final = 0.362693 0.0538665 Force max component initial, final = 0.333716 0.0316148 Final line search alpha, max atom move = 2.41323e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027723 | 0.027723 | 0.027723 | 0.0 | 72.86 Neigh | 0.0060468 | 0.0060468 | 0.0060468 | 0.0 | 15.89 Comm | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002956 | | | 7.77 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13554 -455.63268 -455.63268 -123.68977 49.441041 -81.852744 -338.6576 -455.63268 0 13577 -455.63467 -455.63467 57.273268 30.857457 54.892059 86.070287 -455.63467 0 Loop time of 0.0374479 on 1 procs for 23 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 = -455.632675105 -455.634672832 -455.634672832 Force two-norm initial, final = 0.456936 0.135132 Force max component initial, final = 0.416815 0.105949 Final line search alpha, max atom move = 4.52464e-07 4.7938e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027593 | 0.027593 | 0.027593 | 0.0 | 73.68 Neigh | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 16.04 Comm | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002505 | | | 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: 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 : 13577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13577 -455.67395 -455.67395 -97.841025 73.203074 -71.393327 -295.33282 -455.67395 0 13590 -455.67495 -455.67495 -21.936488 -25.233514 -17.615948 -22.960003 -455.67495 0 Loop time of 0.0285521 on 1 procs for 13 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 = -455.673952877 -455.674953065 -455.674953065 Force two-norm initial, final = 0.403751 0.0665585 Force max component initial, final = 0.363442 0.0310452 Final line search alpha, max atom move = 1.91812e-06 5.95484e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020877 | 0.020877 | 0.020877 | 0.0 | 73.12 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 16.83 Comm | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001853 | | | 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: 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 : 13590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13590 -455.71229 -455.71229 -170.84703 23.975152 -153.3036 -383.21264 -455.71229 0 13600 -455.71409 -455.71409 -43.035096 -126.22717 -22.719936 19.841814 -455.71409 0 13642 -455.71539 -455.71539 2.8822593 -5.0697481 6.6469821 7.0695438 -455.71539 0 Loop time of 0.0752451 on 1 procs for 52 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 = -455.712292174 -455.715386077 -455.715386077 Force two-norm initial, final = 0.531032 0.0187493 Force max component initial, final = 0.471561 0.00870041 Final line search alpha, max atom move = 3.05176e-05 2.65515e-07 Iterations, force evaluations = 52 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052355 | 0.052355 | 0.052355 | 0.0 | 69.58 Neigh | 0.015019 | 0.015019 | 0.015019 | 0.0 | 19.96 Comm | 0.0026543 | 0.0026543 | 0.0026543 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.11 Other | | 0.005118 | | | 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: 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 = 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 : 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 -455.74816 -455.74816 -119.22747 75.6245 -137.1809 -296.12602 -455.74816 0 13665 -455.74913 -455.74913 16.12164 33.946673 -10.497346 24.915594 -455.74913 0 Loop time of 0.044132 on 1 procs for 23 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 = -455.748161578 -455.749126858 -455.749126858 Force two-norm initial, final = 0.425225 0.0587985 Force max component initial, final = 0.36435 0.0417555 Final line search alpha, max atom move = 2.03122e-06 8.48146e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031031 | 0.031031 | 0.031031 | 0.0 | 70.31 Neigh | 0.0085111 | 0.0085111 | 0.0085111 | 0.0 | 19.29 Comm | 0.001555 | 0.001555 | 0.001555 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003001 | | | 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 = 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 : 13665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13665 -455.77068 -455.77068 -58.002602 143.45861 -148.9201 -168.54631 -455.77068 0 13668 -455.77073 -455.77073 -41.090625 -47.591419 -56.958384 -18.722072 -455.77073 0 Loop time of 0.0202379 on 1 procs for 3 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 = -455.770677881 -455.770728799 -455.770728799 Force two-norm initial, final = 0.33647 0.119436 Force max component initial, final = 0.207358 0.0700835 Final line search alpha, max atom move = 8.10236e-07 5.67842e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017276 | 0.017276 | 0.017276 | 0.0 | 85.37 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.56 Comm | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001655 | | | 8.18 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13668 -455.77554 -455.77554 -49.647811 80.11262 -170.70871 -58.347341 -455.77554 0 13681 -455.776 -455.776 9.0484495 -13.995238 -12.169522 53.310108 -455.776 0 Loop time of 0.0272629 on 1 procs for 13 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 = -455.775536885 -455.775995982 -455.775995982 Force two-norm initial, final = 0.257276 0.0767531 Force max component initial, final = 0.210016 0.0655872 Final line search alpha, max atom move = 1.16324e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022845 | 0.022845 | 0.022845 | 0.0 | 83.80 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 5.63 Comm | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002081 | | | 7.63 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: 15600 ave 15600 max 15600 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 : 13681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13681 -455.76058 -455.76058 76.604445 127.9243 -93.599564 195.4886 -455.76058 0 13691 -455.76071 -455.76071 36.519706 34.512579 44.421568 30.624971 -455.76071 0 Loop time of 0.025583 on 1 procs for 10 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 = -455.760575214 -455.760706009 -455.760706009 Force two-norm initial, final = 0.31233 0.0810021 Force max component initial, final = 0.240492 0.0546618 Final line search alpha, max atom move = 1.39575e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019953 | 0.019953 | 0.019953 | 0.0 | 78.00 Neigh | 0.0030186 | 0.0030186 | 0.0030186 | 0.0 | 11.80 Comm | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.001788 | | | 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 = 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 : 13691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13691 -455.72343 -455.72343 179.1464 169.72357 2.7267355 364.98891 -455.72343 0 13700 -455.72427 -455.72427 -48.841626 -61.794694 -28.494244 -56.235942 -455.72427 0 13710 -455.72436 -455.72436 -0.0097002497 -6.6466094 -0.59199517 7.2095038 -455.72436 0 Loop time of 0.0396001 on 1 procs for 19 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 = -455.723429971 -455.724363981 -455.724363981 Force two-norm initial, final = 0.508679 0.0189914 Force max component initial, final = 0.449025 0.00886848 Final line search alpha, max atom move = 3.05176e-05 2.70645e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024836 | 0.024836 | 0.024836 | 0.0 | 62.72 Neigh | 0.010834 | 0.010834 | 0.010834 | 0.0 | 27.36 Comm | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 3.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002439 | | | 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 = 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 : 13710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13710 -455.6669 -455.6669 202.9471 96.69497 -4.7148241 516.86115 -455.6669 0 13739 -455.66939 -455.66939 24.837867 32.682149 15.199372 26.632081 -455.66939 0 Loop time of 0.056859 on 1 procs for 29 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 = -455.666900575 -455.669391251 -455.669391251 Force two-norm initial, final = 0.673062 0.0601703 Force max component initial, final = 0.635938 0.0402212 Final line search alpha, max atom move = 2.78645e-06 1.12074e-07 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0366 | 0.0366 | 0.0366 | 0.0 | 64.37 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 25.58 Comm | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.003561 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 13739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13739 -455.59674 -455.59674 262.94533 82.525396 39.234078 667.07652 -455.59674 0 13774 -455.60044 -455.60044 5.4498827 2.6284502 -1.1205663 14.841764 -455.60044 0 Loop time of 0.06161 on 1 procs for 35 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 = -455.596741223 -455.600437914 -455.600437914 Force two-norm initial, final = 0.855323 0.0273177 Force max component initial, final = 0.820864 0.0182587 Final line search alpha, max atom move = 1.46636e-05 2.67738e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038913 | 0.038913 | 0.038913 | 0.0 | 63.16 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 26.82 Comm | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003803 | | | 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 = 42 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 : 13774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13774 -455.51778 -455.51778 262.97487 -0.31971728 45.206482 744.03784 -455.51778 0 13793 -455.52224 -455.52224 51.783107 57.558353 51.814583 45.976385 -455.52224 0 Loop time of 0.038779 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 = -455.517777915 -455.522240745 -455.522240745 Force two-norm initial, final = 0.95097 0.123794 Force max component initial, final = 0.915734 0.0708721 Final line search alpha, max atom move = 7.52022e-07 5.32973e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02683 | 0.02683 | 0.02683 | 0.0 | 69.19 Neigh | 0.0078709 | 0.0078709 | 0.0078709 | 0.0 | 20.30 Comm | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.002661 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13793 -455.43406 -455.43406 318.80754 16.293402 112.6011 827.52811 -455.43406 0 13800 -455.43863 -455.43863 -389.81384 -652.1351 -891.82813 374.52173 -455.43863 0 13867 -455.44355 -455.44355 5.0046888 9.4761778 10.161628 -4.6237397 -455.44355 0 Loop time of 0.102196 on 1 procs for 74 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 = -455.434058054 -455.443554935 -455.443554935 Force two-norm initial, final = 1.07167 0.0265661 Force max component initial, final = 1.01865 0.0125112 Final line search alpha, max atom move = 1.18073e-05 1.47723e-07 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068458 | 0.068458 | 0.068458 | 0.0 | 66.99 Neigh | 0.023218 | 0.023218 | 0.023218 | 0.0 | 22.72 Comm | 0.0036376 | 0.0036376 | 0.0036376 | 0.0 | 3.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 Other | | 0.006792 | | | 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 = 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 : 13867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13867 -455.36059 -455.36059 272.27341 -28.195425 81.298461 763.71718 -455.36059 0 13891 -455.36535 -455.36535 38.298807 50.963796 26.805881 37.126742 -455.36535 0 Loop time of 0.038363 on 1 procs for 24 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 = -455.360591741 -455.365347299 -455.365347299 Force two-norm initial, final = 0.98157 0.0928709 Force max component initial, final = 0.940337 0.0627811 Final line search alpha, max atom move = 1.37832e-06 8.65325e-08 Iterations, force evaluations = 24 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028422 | 0.028422 | 0.028422 | 0.0 | 74.09 Neigh | 0.0060067 | 0.0060067 | 0.0060067 | 0.0 | 15.66 Comm | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002646 | | | 6.90 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13891 -455.28928 -455.28928 309.636 40.53973 105.35307 783.01522 -455.28928 0 13900 -455.29263 -455.29263 -81.082467 -51.619673 -92.509419 -99.118309 -455.29263 0 13968 -455.29522 -455.29522 18.313814 22.330811 11.80135 20.809283 -455.29522 0 Loop time of 0.132757 on 1 procs for 77 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 = -455.289280692 -455.295223909 -455.295223909 Force two-norm initial, final = 1.00087 0.0470584 Force max component initial, final = 0.964297 0.0275129 Final line search alpha, max atom move = 5.54604e-06 1.52588e-07 Iterations, force evaluations = 77 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084813 | 0.084813 | 0.084813 | 0.0 | 63.89 Neigh | 0.033775 | 0.033775 | 0.033775 | 0.0 | 25.44 Comm | 0.004853 | 0.004853 | 0.004853 | 0.0 | 3.66 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.08 Other | | 0.009191 | | | 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: 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 = 72 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 : 13968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13968 -455.23047 -455.23047 279.23149 37.48396 92.510631 707.69989 -455.23047 0 14000 -455.23488 -455.23488 -28.466976 37.753487 -212.85312 89.698703 -455.23488 0 14013 -455.23521 -455.23521 19.873867 26.610284 31.088099 1.92322 -455.23521 0 Loop time of 0.0815411 on 1 procs for 45 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 = -455.230469199 -455.235214163 -455.235214163 Force two-norm initial, final = 0.909785 0.060196 Force max component initial, final = 0.871761 0.0383062 Final line search alpha, max atom move = 1.87373e-06 7.17756e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051699 | 0.051699 | 0.051699 | 0.0 | 63.40 Neigh | 0.021455 | 0.021455 | 0.021455 | 0.0 | 26.31 Comm | 0.0030499 | 0.0030499 | 0.0030499 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.005251 | | | 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: 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 = 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 : 14013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14013 -455.18377 -455.18377 248.75852 46.671339 106.89579 592.70842 -455.18377 0 14085 -455.18776 -455.18776 1.8405078 3.0711302 -13.287399 15.737792 -455.18776 0 Loop time of 0.112776 on 1 procs for 72 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 = -455.183767374 -455.187760959 -455.187760959 Force two-norm initial, final = 0.767494 0.0333626 Force max component initial, final = 0.730288 0.0193889 Final line search alpha, max atom move = 7.86984e-06 1.52588e-07 Iterations, force evaluations = 72 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069919 | 0.069919 | 0.069919 | 0.0 | 62.00 Neigh | 0.031792 | 0.031792 | 0.031792 | 0.0 | 28.19 Comm | 0.0041413 | 0.0041413 | 0.0041413 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.08 Other | | 0.006837 | | | 6.06 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 = 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 : 14085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14085 -455.14888 -455.14888 187.29219 17.665841 51.287896 492.92283 -455.14888 0 14100 -455.15037 -455.15037 -108.68471 -158.44973 -132.93498 -34.669413 -455.15037 0 14137 -455.15096 -455.15096 -0.31806855 -17.633008 4.4044893 12.274313 -455.15096 0 Loop time of 0.072726 on 1 procs for 52 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 = -455.148877986 -455.150962963 -455.150962963 Force two-norm initial, final = 0.626647 0.0328847 Force max component initial, final = 0.607477 0.0217362 Final line search alpha, max atom move = 7.01998e-06 1.52588e-07 Iterations, force evaluations = 52 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054494 | 0.054494 | 0.054494 | 0.0 | 74.93 Neigh | 0.010483 | 0.010483 | 0.010483 | 0.0 | 14.41 Comm | 0.0023315 | 0.0023315 | 0.0023315 | 0.0 | 3.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.10 Other | | 0.005319 | | | 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: 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 : 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 -455.12327 -455.12327 139.28137 -6.9007574 54.053091 370.69179 -455.12327 0 14184 -455.12492 -455.12492 56.987159 65.290017 70.455623 35.215838 -455.12492 0 Loop time of 0.0742459 on 1 procs for 47 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 = -455.123266752 -455.124920743 -455.124920743 Force two-norm initial, final = 0.473928 0.127202 Force max component initial, final = 0.45692 0.0868561 Final line search alpha, max atom move = 6.35006e-07 5.51541e-08 Iterations, force evaluations = 47 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052041 | 0.052041 | 0.052041 | 0.0 | 70.09 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 19.29 Comm | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.005264 | | | 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: 15600 ave 15600 max 15600 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 : 14184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14184 -455.1077 -455.1077 149.22197 74.918739 102.47245 270.27471 -455.1077 0 14200 -455.10818 -455.10818 29.326409 50.569433 -53.928289 91.338083 -455.10818 0 14240 -455.10872 -455.10872 13.46391 -4.6483459 6.8327359 38.207339 -455.10872 0 Loop time of 0.0856528 on 1 procs for 56 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 = -455.107697376 -455.108719898 -455.108719898 Force two-norm initial, final = 0.375338 0.0507304 Force max component initial, final = 0.333177 0.047101 Final line search alpha, max atom move = 3.23959e-06 1.52588e-07 Iterations, force evaluations = 56 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05601 | 0.05601 | 0.05601 | 0.0 | 65.39 Neigh | 0.021096 | 0.021096 | 0.021096 | 0.0 | 24.63 Comm | 0.00319 | 0.00319 | 0.00319 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.09 Other | | 0.005265 | | | 6.15 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: 15600 ave 15600 max 15600 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 : 14240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14240 -455.10129 -455.10129 56.616782 3.2314048 20.930524 145.68842 -455.10129 0 14256 -455.10142 -455.10142 6.8418365 -8.2850826 19.423454 9.3871379 -455.10142 0 Loop time of 0.0317099 on 1 procs for 16 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.101288756 -455.101424188 -455.101424188 Force two-norm initial, final = 0.184149 0.0339625 Force max component initial, final = 0.179617 0.0239487 Final line search alpha, max atom move = 7.04088e-06 1.6862e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022437 | 0.022437 | 0.022437 | 0.0 | 70.76 Neigh | 0.0060546 | 0.0060546 | 0.0060546 | 0.0 | 19.09 Comm | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002097 | | | 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 = 17 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14256 -455.10314 -455.10314 -0.51379335 -4.3546086 15.019641 -12.206413 -455.10314 0 14260 -455.10314 -455.10314 10.728105 13.749374 18.649478 -0.21453656 -455.10314 0 Loop time of 0.0213251 on 1 procs for 4 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 = -455.103143022 -455.103144208 -455.103144208 Force two-norm initial, final = 0.0289738 0.0323976 Force max component initial, final = 0.0185182 0.0229932 Final line search alpha, max atom move = 7.20226e-06 1.65603e-07 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015771 | 0.015771 | 0.015771 | 0.0 | 73.96 Neigh | 0.0032315 | 0.0032315 | 0.0032315 | 0.0 | 15.15 Comm | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001587 | | | 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: 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 = 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 : 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 -455.11377 -455.11377 -46.074537 13.108363 -4.4449025 -146.88707 -455.11377 0 14276 -455.1139 -455.1139 16.18313 28.635297 -0.12282868 20.036921 -455.1139 0 Loop time of 0.0314069 on 1 procs for 16 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 = -455.113773757 -455.113904312 -455.113904312 Force two-norm initial, final = 0.186207 0.045928 Force max component initial, final = 0.181101 0.0353024 Final line search alpha, max atom move = 5.08357e-06 1.79462e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022224 | 0.022224 | 0.022224 | 0.0 | 70.76 Neigh | 0.0059309 | 0.0059309 | 0.0059309 | 0.0 | 18.88 Comm | 0.001122 | 0.001122 | 0.001122 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002103 | | | 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: 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 : 14276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14276 -455.13328 -455.13328 -86.657411 24.535598 -40.972715 -243.53512 -455.13328 0 14288 -455.13367 -455.13367 54.864394 86.473193 58.894155 19.225832 -455.13367 0 Loop time of 0.031559 on 1 procs for 12 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 = -455.133278138 -455.133673123 -455.133673123 Force two-norm initial, final = 0.31515 0.135714 Force max component initial, final = 0.300244 0.106592 Final line search alpha, max atom move = 3.44197e-07 3.66887e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025265 | 0.025265 | 0.025265 | 0.0 | 80.05 Neigh | 0.002564 | 0.002564 | 0.002564 | 0.0 | 8.12 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.00271 | | | 8.59 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: 15600 ave 15600 max 15600 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14288 -455.16138 -455.16138 -89.348023 77.819762 2.570288 -348.43412 -455.16138 0 14300 -455.1627 -455.1627 49.23423 -85.195799 24.837247 208.06124 -455.1627 0 14322 -455.16333 -455.16333 31.622679 11.948658 47.436473 35.482904 -455.16333 0 Loop time of 0.057826 on 1 procs for 34 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 = -455.161375144 -455.163325102 -455.163325102 Force two-norm initial, final = 0.460597 0.0785619 Force max component initial, final = 0.429522 0.058469 Final line search alpha, max atom move = 1.61999e-06 9.4719e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038455 | 0.038455 | 0.038455 | 0.0 | 66.50 Neigh | 0.013407 | 0.013407 | 0.013407 | 0.0 | 23.19 Comm | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 3.72 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 | | 0.003745 | | | 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: 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 = 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 : 14322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14322 -455.20139 -455.20139 -156.17549 -4.0014968 -22.725259 -441.79971 -455.20139 0 14339 -455.20284 -455.20284 23.113702 6.5968268 17.098483 45.645796 -455.20284 0 Loop time of 0.0396888 on 1 procs for 17 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 = -455.201387463 -455.202835507 -455.202835507 Force two-norm initial, final = 0.561954 0.0674822 Force max component initial, final = 0.544534 0.0562707 Final line search alpha, max atom move = 1.68301e-06 9.47039e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027384 | 0.027384 | 0.027384 | 0.0 | 69.00 Neigh | 0.0078878 | 0.0078878 | 0.0078878 | 0.0 | 19.87 Comm | 0.001478 | 0.001478 | 0.001478 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.00291 | | | 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: 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 : 14339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14339 -455.24982 -455.24982 -200.4405 -21.696065 -62.379626 -517.24582 -455.24982 0 14377 -455.25345 -455.25345 16.828863 -25.336394 31.749867 44.073118 -455.25345 0 Loop time of 0.063236 on 1 procs for 38 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 = -455.249822274 -455.253446991 -455.253446991 Force two-norm initial, final = 0.666188 0.0802375 Force max component initial, final = 0.637418 0.0543215 Final line search alpha, max atom move = 1.47637e-06 8.01987e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042517 | 0.042517 | 0.042517 | 0.0 | 67.24 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 22.54 Comm | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.004126 | | | 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: 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 = 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 : 14377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14377 -455.3104 -455.3104 -233.40888 -53.82375 -51.032319 -595.37058 -455.3104 0 14400 -455.31427 -455.31427 -113.33938 -153.28466 15.228734 -201.96222 -455.31427 0 14442 -455.31596 -455.31596 3.5573504 -7.5259278 -4.7757461 22.973725 -455.31596 0 Loop time of 0.098938 on 1 procs for 65 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 = -455.310404252 -455.31595937 -455.31595937 Force two-norm initial, final = 0.765113 0.0385751 Force max component initial, final = 0.733535 0.0283097 Final line search alpha, max atom move = 5.38994e-06 1.52588e-07 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061912 | 0.061912 | 0.061912 | 0.0 | 62.58 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 27.33 Comm | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 3.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.09 Other | | 0.00617 | | | 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: 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 = 64 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 : 14442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14442 -455.38278 -455.38278 -257.7413 -12.997768 -84.72934 -675.49679 -455.38278 0 14500 -455.38774 -455.38774 10.633423 -14.933428 9.860127 36.973569 -455.38774 0 Loop time of 0.094336 on 1 procs for 58 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 = -455.382779675 -455.387744708 -455.387744708 Force two-norm initial, final = 0.863678 0.0547051 Force max component initial, final = 0.83205 0.0455543 Final line search alpha, max atom move = 3.45332e-06 1.57314e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062359 | 0.062359 | 0.062359 | 0.0 | 66.10 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 23.24 Comm | 0.0034664 | 0.0034664 | 0.0034664 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.006505 | | | 6.90 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: 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 = 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 : 14500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14500 -455.45992 -455.45992 -247.69572 1.7788292 -61.630323 -683.23565 -455.45992 0 14528 -455.46427 -455.46427 36.112877 30.313287 44.281694 33.74365 -455.46427 0 Loop time of 0.0606871 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 = -455.459923082 -455.464268235 -455.464268235 Force two-norm initial, final = 0.875768 0.0889142 Force max component initial, final = 0.841374 0.0545163 Final line search alpha, max atom move = 1.05846e-06 5.77032e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039145 | 0.039145 | 0.039145 | 0.0 | 64.50 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 24.33 Comm | 0.002341 | 0.002341 | 0.002341 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004384 | | | 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: 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 = 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 : 14528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14528 -455.5354 -455.5354 -216.5352 36.458804 -16.828276 -669.23614 -455.5354 0 14600 -455.54354 -455.54354 -184.75454 -219.29586 -219.90525 -115.06251 -455.54354 0 14603 -455.54358 -455.54358 49.363618 58.241072 58.91986 30.929923 -455.54358 0 Loop time of 0.104197 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.535403672 -455.543578524 -455.543578524 Force two-norm initial, final = 0.863533 0.114781 Force max component initial, final = 0.82394 0.0725223 Final line search alpha, max atom move = 7.90885e-07 5.73568e-08 Iterations, force evaluations = 75 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066572 | 0.066572 | 0.066572 | 0.0 | 63.89 Neigh | 0.026856 | 0.026856 | 0.026856 | 0.0 | 25.77 Comm | 0.0039783 | 0.0039783 | 0.0039783 | 0.0 | 3.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.08 Other | | 0.006688 | | | 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: 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 = 68 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 : 14603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14603 -455.61293 -455.61293 -205.40252 26.400773 13.589817 -656.19814 -455.61293 0 14637 -455.61765 -455.61765 14.158842 31.684035 -3.6001983 14.39269 -455.61765 0 Loop time of 0.057945 on 1 procs for 34 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 = -455.612926564 -455.617645151 -455.617645151 Force two-norm initial, final = 0.834293 0.0701602 Force max component initial, final = 0.80769 0.038982 Final line search alpha, max atom move = 1.33745e-06 5.21362e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038782 | 0.038782 | 0.038782 | 0.0 | 66.93 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 22.60 Comm | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.13 Other | | 0.003962 | | | 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: 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 = 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 : 14637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14637 -455.67803 -455.67803 -226.02883 -53.125097 -26.237951 -598.72345 -455.67803 0 14665 -455.6821 -455.6821 44.106421 39.484847 48.393069 44.441347 -455.6821 0 Loop time of 0.0514522 on 1 procs for 28 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 = -455.678031221 -455.682103981 -455.682103981 Force two-norm initial, final = 0.770514 0.107667 Force max component initial, final = 0.736811 0.0595369 Final line search alpha, max atom move = 8.81486e-07 5.2481e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034436 | 0.034436 | 0.034436 | 0.0 | 66.93 Neigh | 0.011387 | 0.011387 | 0.011387 | 0.0 | 22.13 Comm | 0.0019255 | 0.0019255 | 0.0019255 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003657 | | | 7.11 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 = 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 : 14665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14665 -455.72831 -455.72831 -160.55578 -91.896539 56.380317 -446.15112 -455.72831 0 14700 -455.73272 -455.73272 43.092224 50.328765 34.387257 44.560649 -455.73272 0 14728 -455.73433 -455.73433 20.344567 43.381388 24.079029 -6.4267158 -455.73433 0 Loop time of 0.0867329 on 1 procs for 63 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 = -455.728309482 -455.734330437 -455.734330437 Force two-norm initial, final = 0.596211 0.0709726 Force max component initial, final = 0.54894 0.0533655 Final line search alpha, max atom move = 1.35898e-06 7.25227e-08 Iterations, force evaluations = 63 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062957 | 0.062957 | 0.062957 | 0.0 | 72.59 Neigh | 0.013987 | 0.013987 | 0.013987 | 0.0 | 16.13 Comm | 0.0029514 | 0.0029514 | 0.0029514 | 0.0 | 3.40 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 | 0.08 Other | | 0.006747 | | | 7.78 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 = 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 : 14728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14728 -455.7638 -455.7638 -125.85316 -113.63014 76.455846 -340.38519 -455.7638 0 14784 -455.76577 -455.76577 46.878237 59.212522 36.54764 44.874548 -455.76577 0 Loop time of 0.078517 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 = -455.763802347 -455.765771206 -455.765771206 Force two-norm initial, final = 0.465809 0.104962 Force max component initial, final = 0.418745 0.0728378 Final line search alpha, max atom move = 7.21815e-07 5.25754e-08 Iterations, force evaluations = 56 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0552 | 0.0552 | 0.0552 | 0.0 | 70.30 Neigh | 0.014379 | 0.014379 | 0.014379 | 0.0 | 18.31 Comm | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.11 Other | | 0.006141 | | | 7.82 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: 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 = 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 : 14784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14784 -455.77489 -455.77489 -20.140156 -100.57648 135.88898 -95.732966 -455.77489 0 14794 -455.77511 -455.77511 9.7553406 25.070635 -1.8673263 6.0627131 -455.77511 0 Loop time of 0.027395 on 1 procs for 10 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 = -455.774894427 -455.775112804 -455.775112804 Force two-norm initial, final = 0.244855 0.0392154 Force max component initial, final = 0.167152 0.0308425 Final line search alpha, max atom move = 6.16958e-06 1.90285e-07 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021841 | 0.021841 | 0.021841 | 0.0 | 79.73 Neigh | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 9.16 Comm | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.12 Other | | 0.00215 | | | 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14794 -455.76402 -455.76402 25.049284 -121.4697 134.82219 61.795363 -455.76402 0 14798 -455.76408 -455.76408 21.429304 32.21755 18.300133 13.77023 -455.76408 0 Loop time of 0.021817 on 1 procs for 4 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.764020688 -455.764076124 -455.764076124 Force two-norm initial, final = 0.23911 0.0624566 Force max component initial, final = 0.165836 0.0396379 Final line search alpha, max atom move = 2.09334e-06 8.29756e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018454 | 0.018454 | 0.018454 | 0.0 | 84.59 Neigh | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 3.21 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.002005 | | | 9.19 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 = 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 : 14798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -455.73613 -455.73613 109.73621 -91.851556 178.48399 242.57618 -455.73613 0 14800 -455.73621 -455.73621 -47.041332 -18.776153 -33.935675 -88.412168 -455.73621 0 14820 -455.73703 -455.73703 9.7405564 10.24548 -6.6082813 25.58447 -455.73703 0 Loop time of 0.0457609 on 1 procs for 22 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 = -455.736129347 -455.737028093 -455.737028093 Force two-norm initial, final = 0.404503 0.0389159 Force max component initial, final = 0.298377 0.0314673 Final line search alpha, max atom move = 4.05473e-06 1.27591e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030823 | 0.030823 | 0.030823 | 0.0 | 67.36 Neigh | 0.0099206 | 0.0099206 | 0.0099206 | 0.0 | 21.68 Comm | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.003282 | | | 7.17 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 = 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 : 14820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14820 -455.70166 -455.70166 173.89226 83.162617 29.697715 408.81645 -455.70166 0 14851 -455.70298 -455.70298 50.201806 54.396398 91.580824 4.6281955 -455.70298 0 Loop time of 0.0543828 on 1 procs for 31 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 = -455.701656173 -455.702980039 -455.702980039 Force two-norm initial, final = 0.530379 0.132699 Force max component initial, final = 0.502893 0.112687 Final line search alpha, max atom move = 4.65031e-07 5.24027e-08 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037482 | 0.037482 | 0.037482 | 0.0 | 68.92 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 20.39 Comm | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003792 | | | 6.97 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: 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 = 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 : 14851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14851 -455.65883 -455.65883 206.08142 -28.882977 243.81996 403.30727 -455.65883 0 14875 -455.66027 -455.66027 47.098256 45.870767 50.565141 44.858862 -455.66027 0 Loop time of 0.044173 on 1 procs for 24 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 = -455.658827443 -455.660274936 -455.660274936 Force two-norm initial, final = 0.59551 0.102942 Force max component initial, final = 0.496159 0.0622057 Final line search alpha, max atom move = 7.89894e-07 4.91359e-08 Iterations, force evaluations = 24 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031087 | 0.031087 | 0.031087 | 0.0 | 70.37 Neigh | 0.0083733 | 0.0083733 | 0.0083733 | 0.0 | 18.96 Comm | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.003139 | | | 7.11 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14875 -455.6126 -455.6126 229.12071 -10.880298 193.60717 504.63527 -455.6126 0 14900 -455.61459 -455.61459 31.333072 26.318653 22.78305 44.897513 -455.61459 0 14907 -455.61469 -455.61469 23.318354 22.721755 24.864949 22.368359 -455.61469 0 Loop time of 0.0562561 on 1 procs for 32 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 = -455.612599558 -455.614691795 -455.614691795 Force two-norm initial, final = 0.681915 0.0558717 Force max component initial, final = 0.620884 0.0305963 Final line search alpha, max atom move = 3.38035e-06 1.03426e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035924 | 0.035924 | 0.035924 | 0.0 | 63.86 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 25.73 Comm | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.10 Other | | 0.00371 | | | 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 = 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 : 14907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14907 -455.56848 -455.56848 205.42065 -23.648168 150.10741 489.80271 -455.56848 0 14954 -455.57113 -455.57113 10.466004 8.1905283 9.214717 13.992766 -455.57113 0 Loop time of 0.071897 on 1 procs for 47 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.568484168 -455.571127046 -455.571127046 Force two-norm initial, final = 0.652604 0.0292759 Force max component initial, final = 0.602721 0.0172157 Final line search alpha, max atom move = 9.80883e-06 1.68865e-07 Iterations, force evaluations = 47 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046719 | 0.046719 | 0.046719 | 0.0 | 64.98 Neigh | 0.017845 | 0.017845 | 0.017845 | 0.0 | 24.82 Comm | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004651 | | | 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 = 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 : 14954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14954 -455.53078 -455.53078 172.68406 -36.021518 112.69461 441.37908 -455.53078 0 15000 -455.53245 -455.53245 -28.823693 26.223034 -25.805258 -86.888855 -455.53245 0 15012 -455.53271 -455.53271 -4.4992218 -4.174633 -4.325089 -4.9979433 -455.53271 0 Loop time of 0.0879331 on 1 procs for 58 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.530782325 -455.532709805 -455.532709805 Force two-norm initial, final = 0.578707 0.0177939 Force max component initial, final = 0.543213 0.00615002 Final line search alpha, max atom move = 3.05176e-05 1.87684e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05777 | 0.05777 | 0.05777 | 0.0 | 65.70 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 23.75 Comm | 0.0031967 | 0.0031967 | 0.0031967 | 0.0 | 3.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.10 Other | | 0.005973 | | | 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 = 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 : 15012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15012 -455.5003 -455.5003 127.09298 -47.110229 75.999602 352.38958 -455.5003 0 15045 -455.50126 -455.50126 44.854482 73.278599 19.224968 42.059879 -455.50126 0 Loop time of 0.0540969 on 1 procs for 33 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 = -455.500298034 -455.501263873 -455.501263873 Force two-norm initial, final = 0.461581 0.108848 Force max component initial, final = 0.433751 0.0902201 Final line search alpha, max atom move = 8.45642e-07 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039028 | 0.039028 | 0.039028 | 0.0 | 72.14 Neigh | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 17.02 Comm | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003968 | | | 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: 15624 ave 15624 max 15624 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 : 15045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15045 -455.47812 -455.47812 141.55068 38.005963 75.889936 310.75615 -455.47812 0 15079 -455.47859 -455.47859 4.3666512 8.1308964 7.0539823 -2.084925 -455.47859 0 Loop time of 0.064893 on 1 procs for 34 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 = -455.478122201 -455.478593217 -455.478593217 Force two-norm initial, final = 0.401721 0.0218007 Force max component initial, final = 0.382534 0.0100105 Final line search alpha, max atom move = 1.52588e-05 1.52749e-07 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042936 | 0.042936 | 0.042936 | 0.0 | 66.16 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 23.18 Comm | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004524 | | | 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: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 15079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15079 -455.46547 -455.46547 66.386692 -10.956088 41.397772 168.71839 -455.46547 0 15100 -455.46578 -455.46578 -16.791115 -55.419633 -21.536856 26.583145 -455.46578 0 15118 -455.46591 -455.46591 -8.4997492 -12.248247 -18.66516 5.4141592 -455.46591 0 Loop time of 0.067096 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 = -455.46547494 -455.465906773 -455.465906773 Force two-norm initial, final = 0.221788 0.0322435 Force max component initial, final = 0.207709 0.02298 Final line search alpha, max atom move = 7.9103e-06 1.81779e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043362 | 0.043362 | 0.043362 | 0.0 | 64.63 Neigh | 0.016459 | 0.016459 | 0.016459 | 0.0 | 24.53 Comm | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 3.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004626 | | | 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: 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 = 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 : 15118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15118 -455.46353 -455.46353 18.677943 -9.3258411 -6.7662226 72.125892 -455.46353 0 15119 -455.46353 -455.46353 18.677943 -9.3258411 -6.7662226 72.125892 -455.46353 0 Loop time of 0.0173609 on 1 procs for 1 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.463531426 -455.463531426 -455.463531426 Force two-norm initial, final = 0.0918397 0.0918397 Force max component initial, final = 0.0887992 0.0887992 Final line search alpha, max atom move = 8.59174e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014632 | 0.014632 | 0.014632 | 0.0 | 84.28 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.07 Comm | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001494 | | | 8.60 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: 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 : 15119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15119 -455.47173 -455.47173 11.232583 15.966694 -17.057506 34.788561 -455.47173 0 15121 -455.47173 -455.47173 -2.6263654 1.8901222 -25.736854 15.967635 -455.47173 0 Loop time of 0.016149 on 1 procs for 2 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 = -455.471732267 -455.471732781 -455.471732781 Force two-norm initial, final = 0.0557402 0.0428861 Force max component initial, final = 0.0428306 0.0316868 Final line search alpha, max atom move = 4.8155e-06 1.52588e-07 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013743 | 0.013743 | 0.013743 | 0.0 | 85.10 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 4.57 Comm | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001209 | | | 7.49 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15121 -455.48978 -455.48978 -44.803498 44.564678 -56.962341 -122.01283 -455.48978 0 15154 -455.4901 -455.4901 4.6603674 12.7005 -14.994549 16.275151 -455.4901 0 Loop time of 0.0535378 on 1 procs for 33 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 = -455.48978122 -455.490102111 -455.490102111 Force two-norm initial, final = 0.185683 0.0335466 Force max component initial, final = 0.15022 0.0200387 Final line search alpha, max atom move = 6.02588e-06 1.20751e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040593 | 0.040593 | 0.040593 | 0.0 | 75.82 Neigh | 0.0070281 | 0.0070281 | 0.0070281 | 0.0 | 13.13 Comm | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004101 | | | 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 = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15154 -455.51697 -455.51697 -73.451882 64.035541 -67.566158 -216.82503 -455.51697 0 15168 -455.51732 -455.51732 1.5768052 -6.0216224 -1.5037575 12.255796 -455.51732 0 Loop time of 0.0324821 on 1 procs for 14 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.516966647 -455.517315204 -455.517315204 Force two-norm initial, final = 0.299216 0.0270446 Force max component initial, final = 0.266939 0.0150902 Final line search alpha, max atom move = 1.52588e-05 2.30259e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022416 | 0.022416 | 0.022416 | 0.0 | 69.01 Neigh | 0.0067484 | 0.0067484 | 0.0067484 | 0.0 | 20.78 Comm | 0.001159 | 0.001159 | 0.001159 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002128 | | | 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 = 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 : 15168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15168 -455.55092 -455.55092 -111.19042 42.495189 -74.273731 -301.79272 -455.55092 0 15198 -455.55207 -455.55207 52.003862 31.914027 75.641847 48.455713 -455.55207 0 Loop time of 0.057961 on 1 procs for 30 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 = -455.550916088 -455.552071375 -455.552071375 Force two-norm initial, final = 0.403575 0.120168 Force max component initial, final = 0.371523 0.0931118 Final line search alpha, max atom move = 6.75111e-07 6.28607e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038424 | 0.038424 | 0.038424 | 0.0 | 66.29 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 23.09 Comm | 0.002136 | 0.002136 | 0.002136 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003971 | | | 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 = 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 : 15198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15198 -455.59119 -455.59119 -90.557766 73.741366 -17.757634 -327.65703 -455.59119 0 15200 -455.5913 -455.5913 -46.733951 -56.596177 -65.005136 -18.600539 -455.5913 0 15212 -455.59235 -455.59235 5.1853939 12.098625 2.3169316 1.1406249 -455.59235 0 Loop time of 0.0304809 on 1 procs for 14 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 = -455.591193364 -455.592354837 -455.592354837 Force two-norm initial, final = 0.42946 0.0396093 Force max component initial, final = 0.403314 0.0148892 Final line search alpha, max atom move = 5.84451e-06 8.70199e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02272 | 0.02272 | 0.02272 | 0.0 | 74.54 Neigh | 0.0045195 | 0.0045195 | 0.0045195 | 0.0 | 14.83 Comm | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 3.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002166 | | | 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: 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 : 15212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15212 -455.63427 -455.63427 -155.42318 48.307337 -109.25694 -405.31993 -455.63427 0 15224 -455.63557 -455.63557 85.159506 62.623039 93.275714 99.579764 -455.63557 0 Loop time of 0.0308769 on 1 procs for 12 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 = -455.634268751 -455.635567251 -455.635567251 Force two-norm initial, final = 0.535193 0.192319 Force max component initial, final = 0.498869 0.122584 Final line search alpha, max atom move = 1.9439e-07 2.3829e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02254 | 0.02254 | 0.02254 | 0.0 | 73.00 Neigh | 0.005064 | 0.005064 | 0.005064 | 0.0 | 16.40 Comm | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.00221 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15224 -455.67656 -455.67656 -73.007739 105.97204 -30.616891 -294.37837 -455.67656 0 15281 -455.6803 -455.6803 25.728088 31.782303 32.799015 12.602945 -455.6803 0 Loop time of 0.0905888 on 1 procs for 57 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 = -455.676557489 -455.680300612 -455.680300612 Force two-norm initial, final = 0.416774 0.0607771 Force max component initial, final = 0.362263 0.0403602 Final line search alpha, max atom move = 2.99473e-06 1.20868e-07 Iterations, force evaluations = 57 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063726 | 0.063726 | 0.063726 | 0.0 | 70.35 Neigh | 0.016786 | 0.016786 | 0.016786 | 0.0 | 18.53 Comm | 0.0031745 | 0.0031745 | 0.0031745 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.10 Other | | 0.006816 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 15281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15281 -455.7179 -455.7179 -111.96263 103.38169 -102.24986 -337.01971 -455.7179 0 15300 -455.71904 -455.71904 -0.33408798 -75.823142 28.934141 45.886738 -455.71904 0 15309 -455.71914 -455.71914 24.652437 32.902841 26.600826 14.453644 -455.71914 0 Loop time of 0.0630689 on 1 procs for 28 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.717900229 -455.719136003 -455.719136003 Force two-norm initial, final = 0.465335 0.0582243 Force max component initial, final = 0.4147 0.0404732 Final line search alpha, max atom move = 2.05845e-06 8.33122e-08 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041739 | 0.041739 | 0.041739 | 0.0 | 66.18 Neigh | 0.01408 | 0.01408 | 0.01408 | 0.0 | 22.32 Comm | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 3.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004864 | | | 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: 15600 ave 15600 max 15600 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 : 15309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15309 -455.74658 -455.74658 -71.713113 126.81113 -104.87816 -237.07231 -455.74658 0 15320 -455.74712 -455.74712 56.184053 49.040346 62.80461 56.707202 -455.74712 0 Loop time of 0.029264 on 1 procs for 11 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.746581439 -455.747117565 -455.747117565 Force two-norm initial, final = 0.364901 0.124729 Force max component initial, final = 0.291687 0.0772767 Final line search alpha, max atom move = 7.32991e-07 5.66431e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02168 | 0.02168 | 0.02168 | 0.0 | 74.09 Neigh | 0.0043936 | 0.0043936 | 0.0043936 | 0.0 | 15.01 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.19 Other | | 0.00216 | | | 7.38 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 = 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 : 15320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15320 -455.75888 -455.75888 16.916982 154.57027 -50.011895 -53.807425 -455.75888 0 15329 -455.75924 -455.75924 39.273785 10.09804 68.898851 38.824463 -455.75924 0 Loop time of 0.0305772 on 1 procs for 9 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 = -455.758883979 -455.759239082 -455.759239082 Force two-norm initial, final = 0.218065 0.10424 Force max component initial, final = 0.190163 0.0847781 Final line search alpha, max atom move = 6.06052e-07 5.138e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020653 | 0.020653 | 0.020653 | 0.0 | 67.54 Neigh | 0.0067496 | 0.0067496 | 0.0067496 | 0.0 | 22.07 Comm | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002103 | | | 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: 15600 ave 15600 max 15600 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 : 15329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15329 -455.75137 -455.75137 71.953558 124.25868 -11.952019 103.55401 -455.75137 0 15331 -455.75137 -455.75137 10.662089 57.513641 -63.186945 37.659569 -455.75137 0 Loop time of 0.0194879 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 = -455.751372792 -455.7513733 -455.7513733 Force two-norm initial, final = 0.205784 0.125392 Force max component initial, final = 0.152869 0.0777384 Final line search alpha, max atom move = 4.90709e-07 3.8147e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0167 | 0.0167 | 0.0167 | 0.0 | 85.69 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.80 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001481 | | | 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: 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 : 15331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15331 -455.72163 -455.72163 120.52437 168.35206 -103.24498 296.46602 -455.72163 0 15348 -455.72278 -455.72278 53.147741 46.386416 41.578657 71.478149 -455.72278 0 Loop time of 0.038558 on 1 procs for 17 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 = -455.721632473 -455.722784638 -455.722784638 Force two-norm initial, final = 0.458356 0.118248 Force max component initial, final = 0.364739 0.0879276 Final line search alpha, max atom move = 5.39444e-07 4.74321e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024935 | 0.024935 | 0.024935 | 0.0 | 64.67 Neigh | 0.0097806 | 0.0097806 | 0.0097806 | 0.0 | 25.37 Comm | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002421 | | | 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 = 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 : 15348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15348 -455.67291 -455.67291 227.11246 131.74729 41.373672 508.21642 -455.67291 0 15366 -455.67474 -455.67474 92.742209 115.75126 29.355483 133.11988 -455.67474 0 Loop time of 0.039397 on 1 procs for 18 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 = -455.672913559 -455.674737179 -455.674737179 Force two-norm initial, final = 0.668235 0.221412 Force max component initial, final = 0.625284 0.163755 Final line search alpha, max atom move = 2.32952e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026893 | 0.026893 | 0.026893 | 0.0 | 68.26 Neigh | 0.0085733 | 0.0085733 | 0.0085733 | 0.0 | 21.76 Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002536 | | | 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: 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 : 15366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15366 -455.60802 -455.60802 309.06767 154.57135 58.303028 714.32864 -455.60802 0 15398 -455.61172 -455.61172 4.4383993 -1.1407705 8.5445096 5.9114587 -455.61172 0 Loop time of 0.0698221 on 1 procs for 32 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 = -455.608017536 -455.611715807 -455.611715807 Force two-norm initial, final = 0.928297 0.0244621 Force max component initial, final = 0.878957 0.0105174 Final line search alpha, max atom move = 1.52588e-05 1.60483e-07 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044855 | 0.044855 | 0.044855 | 0.0 | 64.24 Neigh | 0.017671 | 0.017671 | 0.017671 | 0.0 | 25.31 Comm | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004719 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 15398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15398 -455.5343 -455.5343 243.56049 -11.530095 59.434635 682.77693 -455.5343 0 15400 -455.53458 -455.53458 -70.264653 -43.299598 -29.630688 -137.86367 -455.53458 0 15425 -455.53863 -455.53863 38.735779 46.748663 33.860997 35.597678 -455.53863 0 Loop time of 0.0494909 on 1 procs for 27 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 = -455.534297379 -455.538633085 -455.538633085 Force two-norm initial, final = 0.877959 0.092142 Force max component initial, final = 0.840309 0.0575603 Final line search alpha, max atom move = 8.83741e-07 5.08684e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031503 | 0.031503 | 0.031503 | 0.0 | 63.65 Neigh | 0.012996 | 0.012996 | 0.012996 | 0.0 | 26.26 Comm | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 3.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.00305 | | | 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: 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 = 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 : 15425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15425 -455.45642 -455.45642 286.30793 1.7055867 96.792686 760.42551 -455.45642 0 15492 -455.46233 -455.46233 -15.325472 -11.62193 -20.61464 -13.739847 -455.46233 0 Loop time of 0.0997071 on 1 procs for 67 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 = -455.456416691 -455.462326268 -455.462326268 Force two-norm initial, final = 0.972315 0.0361916 Force max component initial, final = 0.936024 0.0253807 Final line search alpha, max atom move = 7.01345e-06 1.78006e-07 Iterations, force evaluations = 67 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06694 | 0.06694 | 0.06694 | 0.0 | 67.14 Neigh | 0.022449 | 0.022449 | 0.022449 | 0.0 | 22.51 Comm | 0.0036116 | 0.0036116 | 0.0036116 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.09 Other | | 0.006615 | | | 6.63 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: 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 : 15492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15492 -455.3817 -455.3817 240.16833 -54.311793 51.391081 723.42569 -455.3817 0 15500 -455.38507 -455.38507 272.0638 208.04544 -28.242732 636.3887 -455.38507 0 15579 -455.38708 -455.38708 19.799442 41.783471 20.034791 -2.4199374 -455.38708 0 Loop time of 0.130979 on 1 procs for 87 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 = -455.381695253 -455.387079489 -455.387079489 Force two-norm initial, final = 0.928881 0.0587613 Force max component initial, final = 0.890684 0.0514689 Final line search alpha, max atom move = 3.25188e-06 1.67371e-07 Iterations, force evaluations = 87 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084946 | 0.084946 | 0.084946 | 0.0 | 64.85 Neigh | 0.032134 | 0.032134 | 0.032134 | 0.0 | 24.53 Comm | 0.0048954 | 0.0048954 | 0.0048954 | 0.0 | 3.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.09 Other | | 0.008868 | | | 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: 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 = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15579 -455.3132 -455.3132 279.89131 27.680752 97.325445 714.66772 -455.3132 0 15600 -455.31745 -455.31745 -133.46371 -182.54126 -183.04696 -34.802919 -455.31745 0 15619 -455.31776 -455.31776 27.186288 34.894112 20.049963 26.61479 -455.31776 0 Loop time of 0.0678349 on 1 procs for 40 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.313198635 -455.317759182 -455.317759182 Force two-norm initial, final = 0.919772 0.0634052 Force max component initial, final = 0.880071 0.0429879 Final line search alpha, max atom move = 2.14182e-06 9.20723e-08 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043572 | 0.043572 | 0.043572 | 0.0 | 64.23 Neigh | 0.017374 | 0.017374 | 0.017374 | 0.0 | 25.61 Comm | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 3.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004371 | | | 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 = 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 : 15619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15619 -455.25403 -455.25403 277.53936 44.122183 98.778131 689.71777 -455.25403 0 15698 -455.25923 -455.25923 1.375197 -8.3973092 -15.311497 27.834397 -455.25923 0 Loop time of 0.0996411 on 1 procs for 79 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 = -455.254031428 -455.25923462 -455.25923462 Force two-norm initial, final = 0.885929 0.0430796 Force max component initial, final = 0.849535 0.0342799 Final line search alpha, max atom move = 6.281e-06 2.15312e-07 Iterations, force evaluations = 79 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068671 | 0.068671 | 0.068671 | 0.0 | 68.92 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 20.97 Comm | 0.0034096 | 0.0034096 | 0.0034096 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.09 Other | | 0.006572 | | | 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: 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 = 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 : 15698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15698 -455.20866 -455.20866 220.96389 7.0628727 59.343373 596.48542 -455.20866 0 15700 -455.20884 -455.20884 -56.394421 -39.877053 -32.863543 -96.442667 -455.20884 0 15714 -455.2108 -455.2108 10.782934 -2.7451742 -2.3950405 37.489018 -455.2108 0 Loop time of 0.035151 on 1 procs for 16 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 = -455.2086634 -455.210799268 -455.210799268 Force two-norm initial, final = 0.759004 0.0531606 Force max component initial, final = 0.734883 0.0461783 Final line search alpha, max atom move = 4.48585e-06 2.07149e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023832 | 0.023832 | 0.023832 | 0.0 | 67.80 Neigh | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 21.88 Comm | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 3.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.12 Other | | 0.002332 | | | 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 = 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 : 15714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15714 -455.17096 -455.17096 192.94879 7.3752343 62.991941 508.47921 -455.17096 0 15774 -455.17371 -455.17371 16.846681 14.474353 15.089569 20.976121 -455.17371 0 Loop time of 0.0869231 on 1 procs for 60 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 = -455.170956372 -455.173705852 -455.173705852 Force two-norm initial, final = 0.650545 0.0415302 Force max component initial, final = 0.626573 0.0258443 Final line search alpha, max atom move = 5.0079e-06 1.29425e-07 Iterations, force evaluations = 60 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060058 | 0.060058 | 0.060058 | 0.0 | 69.09 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 20.35 Comm | 0.0030906 | 0.0030906 | 0.0030906 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.09 Other | | 0.006009 | | | 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: 15624 ave 15624 max 15624 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 : 15774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15774 -455.14547 -455.14547 155.14354 23.68215 67.155704 374.59275 -455.14547 0 15800 -455.14664 -455.14664 27.625466 32.380617 20.470073 30.025707 -455.14664 0 15807 -455.14672 -455.14672 -7.753346 0.057533354 -25.933085 2.6155136 -455.14672 0 Loop time of 0.0647559 on 1 procs for 33 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 = -455.145471735 -455.14671545 -455.14671545 Force two-norm initial, final = 0.48438 0.0397657 Force max component initial, final = 0.46167 0.0319658 Final line search alpha, max atom move = 5.13841e-06 1.64253e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044357 | 0.044357 | 0.044357 | 0.0 | 68.50 Neigh | 0.013463 | 0.013463 | 0.013463 | 0.0 | 20.79 Comm | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.00465 | | | 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: 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 = 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 : 15807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15807 -455.12901 -455.12901 84.68796 9.6539387 8.9206861 235.48926 -455.12901 0 15826 -455.12962 -455.12962 20.973155 17.26312 17.415928 28.240418 -455.12962 0 Loop time of 0.036103 on 1 procs for 19 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 = -455.129011923 -455.12962124 -455.12962124 Force two-norm initial, final = 0.302375 0.0552397 Force max component initial, final = 0.290273 0.0348073 Final line search alpha, max atom move = 2.19189e-06 7.62939e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024473 | 0.024473 | 0.024473 | 0.0 | 67.79 Neigh | 0.0079904 | 0.0079904 | 0.0079904 | 0.0 | 22.13 Comm | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.002285 | | | 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 = 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 : 15826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15826 -455.12207 -455.12207 63.705347 25.354092 32.823032 132.93892 -455.12207 0 15900 -455.12353 -455.12353 -9.4307557 -11.659137 -11.766676 -4.8664548 -455.12353 0 15911 -455.12354 -455.12354 -3.1185447 0.80690802 0.51288945 -10.675432 -455.12354 0 Loop time of 0.126565 on 1 procs for 85 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 = -455.122071994 -455.123537043 -455.123537043 Force two-norm initial, final = 0.180174 0.0149942 Force max component initial, final = 0.163876 0.0131602 Final line search alpha, max atom move = 3.05176e-05 4.01616e-07 Iterations, force evaluations = 85 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079262 | 0.079262 | 0.079262 | 0.0 | 62.63 Neigh | 0.034051 | 0.034051 | 0.034051 | 0.0 | 26.90 Comm | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 3.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.08 Other | | 0.008247 | | | 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: 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 = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15911 -455.12583 -455.12583 -12.634041 4.827206 -4.605337 -38.123992 -455.12583 0 15929 -455.12584 -455.12584 9.227857 14.114557 9.5351962 4.0338177 -455.12584 0 Loop time of 0.03531 on 1 procs for 18 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 = -455.12582627 -455.125843405 -455.125843405 Force two-norm initial, final = 0.0485121 0.0226514 Force max component initial, final = 0.0469996 0.0174002 Final line search alpha, max atom move = 1.75387e-05 3.05176e-07 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023387 | 0.023387 | 0.023387 | 0.0 | 66.23 Neigh | 0.0082664 | 0.0082664 | 0.0082664 | 0.0 | 23.41 Comm | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.00232 | | | 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: 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 = 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 : 15929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15929 -455.13735 -455.13735 -50.296319 13.59973 -15.665565 -148.82312 -455.13735 0 15953 -455.13756 -455.13756 8.6886553 11.616619 3.9334341 10.515912 -455.13756 0 Loop time of 0.0415909 on 1 procs for 24 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 = -455.137353412 -455.137562654 -455.137562654 Force two-norm initial, final = 0.19155 0.0220549 Force max component initial, final = 0.183468 0.0143195 Final line search alpha, max atom move = 2.13119e-05 3.05176e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032451 | 0.032451 | 0.032451 | 0.0 | 78.02 Neigh | 0.0045474 | 0.0045474 | 0.0045474 | 0.0 | 10.93 Comm | 0.001344 | 0.001344 | 0.001344 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.003217 | | | 7.73 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: 15600 ave 15600 max 15600 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 : 15953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15953 -455.15807 -455.15807 -95.606343 8.7299488 -38.87152 -256.67746 -455.15807 0 15972 -455.15865 -455.15865 24.407427 21.569645 27.537414 24.115222 -455.15865 0 Loop time of 0.035845 on 1 procs for 19 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.158073702 -455.15865206 -455.15865206 Force two-norm initial, final = 0.331521 0.0571315 Force max component initial, final = 0.316412 0.0339423 Final line search alpha, max atom move = 2.52869e-06 8.58294e-08 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025022 | 0.025022 | 0.025022 | 0.0 | 69.81 Neigh | 0.0069578 | 0.0069578 | 0.0069578 | 0.0 | 19.41 Comm | 0.00138 | 0.00138 | 0.00138 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002448 | | | 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: 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 : 15972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15972 -455.18805 -455.18805 -120.31699 16.101128 -30.013213 -347.03889 -455.18805 0 16000 -455.18953 -455.18953 79.852835 73.138452 93.112286 73.307766 -455.18953 0 16013 -455.18964 -455.18964 20.717763 26.952252 14.968855 20.232182 -455.18964 0 Loop time of 0.064229 on 1 procs for 41 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.188045371 -455.189639527 -455.189639527 Force two-norm initial, final = 0.444278 0.0491751 Force max component initial, final = 0.427755 0.0332137 Final line search alpha, max atom move = 2.65932e-06 8.83259e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045948 | 0.045948 | 0.045948 | 0.0 | 71.54 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 17.64 Comm | 0.002265 | 0.002265 | 0.002265 | 0.0 | 3.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.10 Other | | 0.004598 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 16013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16013 -455.22826 -455.22826 -163.42817 13.716958 -55.653434 -448.34804 -455.22826 0 16055 -455.23067 -455.23067 24.667679 23.873659 25.04125 25.088128 -455.23067 0 Loop time of 0.063611 on 1 procs for 42 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 = -455.228259721 -455.230665093 -455.230665093 Force two-norm initial, final = 0.577106 0.0572693 Force max component initial, final = 0.552549 0.0309227 Final line search alpha, max atom move = 2.38978e-06 7.38983e-08 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041812 | 0.041812 | 0.041812 | 0.0 | 65.73 Neigh | 0.015241 | 0.015241 | 0.015241 | 0.0 | 23.96 Comm | 0.002465 | 0.002465 | 0.002465 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004039 | | | 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: 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 = 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 : 16055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16055 -455.27899 -455.27899 -194.918 1.5717841 -53.150528 -533.17525 -455.27899 0 16100 -455.28265 -455.28265 -37.280123 -25.478364 -54.5965 -31.765504 -455.28265 0 16136 -455.28315 -455.28315 11.732884 25.66071 -15.574171 25.112113 -455.28315 0 Loop time of 0.132554 on 1 procs for 81 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 = -455.278987119 -455.283145976 -455.283145976 Force two-norm initial, final = 0.681607 0.0493324 Force max component initial, final = 0.656969 0.0316087 Final line search alpha, max atom move = 4.82741e-06 1.52588e-07 Iterations, force evaluations = 81 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092221 | 0.092221 | 0.092221 | 0.0 | 69.57 Neigh | 0.02533 | 0.02533 | 0.02533 | 0.0 | 19.11 Comm | 0.0047445 | 0.0047445 | 0.0047445 | 0.0 | 3.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.09 Other | | 0.01011 | | | 7.63 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: 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 = 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 : 16136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16136 -455.34136 -455.34136 -231.78842 6.7846218 -94.991828 -607.15807 -455.34136 0 16200 -455.34542 -455.34542 42.571486 45.424001 45.084745 37.205712 -455.34542 0 16223 -455.34565 -455.34565 16.832318 10.527773 27.099635 12.869547 -455.34565 0 Loop time of 0.133473 on 1 procs for 87 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 = -455.341364623 -455.345648502 -455.345648502 Force two-norm initial, final = 0.782515 0.0403197 Force max component initial, final = 0.747972 0.0333777 Final line search alpha, max atom move = 7.26694e-06 2.42554e-07 Iterations, force evaluations = 87 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086598 | 0.086598 | 0.086598 | 0.0 | 64.88 Neigh | 0.032508 | 0.032508 | 0.032508 | 0.0 | 24.36 Comm | 0.0050845 | 0.0050845 | 0.0050845 | 0.0 | 3.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.09 Other | | 0.009144 | | | 6.85 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: 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 = 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 : 16223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16223 -455.41181 -455.41181 -233.14787 13.537545 -49.151911 -663.82926 -455.41181 0 16248 -455.41567 -455.41567 27.370058 48.736233 28.710632 4.6633078 -455.41567 0 Loop time of 0.0399971 on 1 procs for 25 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 = -455.41181465 -455.415669011 -455.415669011 Force two-norm initial, final = 0.847728 0.0795278 Force max component initial, final = 0.817594 0.0599997 Final line search alpha, max atom move = 1.38887e-06 8.33319e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028833 | 0.028833 | 0.028833 | 0.0 | 72.09 Neigh | 0.0070853 | 0.0070853 | 0.0070853 | 0.0 | 17.71 Comm | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.00269 | | | 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: 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 = 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 : 16248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16248 -455.48547 -455.48547 -217.64109 70.827161 -40.792657 -682.95778 -455.48547 0 16290 -455.49074 -455.49074 54.264388 74.712092 57.339127 30.741946 -455.49074 0 Loop time of 0.0647619 on 1 procs for 42 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 = -455.485465502 -455.490743338 -455.490743338 Force two-norm initial, final = 0.870761 0.126674 Force max component initial, final = 0.840956 0.0919494 Final line search alpha, max atom move = 5.70151e-07 5.24251e-08 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044794 | 0.044794 | 0.044794 | 0.0 | 69.17 Neigh | 0.012952 | 0.012952 | 0.012952 | 0.0 | 20.00 Comm | 0.0023336 | 0.0023336 | 0.0023336 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.004628 | | | 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: 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 = 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 : 16290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16290 -455.5606 -455.5606 -188.48615 87.098943 -3.0902414 -649.46716 -455.5606 0 16300 -455.56303 -455.56303 -6.0079378 17.975169 5.5755541 -41.574537 -455.56303 0 16315 -455.56429 -455.56429 8.2532243 12.925181 -28.731099 40.565591 -455.56429 0 Loop time of 0.0512729 on 1 procs for 25 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 = -455.560604105 -455.564286452 -455.564286452 Force two-norm initial, final = 0.830324 0.0745607 Force max component initial, final = 0.799528 0.0499593 Final line search alpha, max atom move = 1.96551e-06 9.81957e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035982 | 0.035982 | 0.035982 | 0.0 | 70.18 Neigh | 0.0095325 | 0.0095325 | 0.0095325 | 0.0 | 18.59 Comm | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 3.72 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.00379 | | | 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: 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 = 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 : 16315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16315 -455.62709 -455.62709 -224.77724 -15.74741 -75.137914 -583.44638 -455.62709 0 16400 -455.6344 -455.6344 -29.728326 -98.238657 -43.220798 52.274476 -455.6344 0 16433 -455.63526 -455.63526 24.00341 5.8956499 2.826186 63.288393 -455.63526 0 Loop time of 0.184665 on 1 procs for 118 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 = -455.627093182 -455.635261791 -455.635261791 Force two-norm initial, final = 0.756686 0.0820657 Force max component initial, final = 0.718134 0.0779204 Final line search alpha, max atom move = 9.79127e-07 7.62939e-08 Iterations, force evaluations = 118 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11015 | 0.11015 | 0.11015 | 0.0 | 59.65 Neigh | 0.054805 | 0.054805 | 0.054805 | 0.0 | 29.68 Comm | 0.0073099 | 0.0073099 | 0.0073099 | 0.0 | 3.96 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.09 Other | | 0.01222 | | | 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: 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 = 120 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 : 16433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16433 -455.68991 -455.68991 -194.25039 -71.389122 -20.175344 -491.18672 -455.68991 0 16469 -455.69276 -455.69276 55.316111 35.159999 42.543772 88.244562 -455.69276 0 Loop time of 0.0458012 on 1 procs for 36 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 = -455.689914144 -455.692761787 -455.692761787 Force two-norm initial, final = 0.636938 0.130418 Force max component initial, final = 0.604446 0.108618 Final line search alpha, max atom move = 5.59289e-07 6.0749e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033789 | 0.033789 | 0.033789 | 0.0 | 73.77 Neigh | 0.0072138 | 0.0072138 | 0.0072138 | 0.0 | 15.75 Comm | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.003227 | | | 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: 15624 ave 15624 max 15624 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 : 16469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16469 -455.73213 -455.73213 -118.05165 -79.360573 55.061052 -329.85542 -455.73213 0 16491 -455.73355 -455.73355 52.1101 51.034517 54.23644 51.059342 -455.73355 0 Loop time of 0.0432701 on 1 procs for 22 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 = -455.732134735 -455.733550058 -455.733550058 Force two-norm initial, final = 0.443169 0.119539 Force max component initial, final = 0.40584 0.0667133 Final line search alpha, max atom move = 5.97013e-07 3.98287e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029246 | 0.029246 | 0.029246 | 0.0 | 67.59 Neigh | 0.0093546 | 0.0093546 | 0.0093546 | 0.0 | 21.62 Comm | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003077 | | | 7.11 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 = 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 : 16491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16491 -455.75374 -455.75374 -53.854023 -80.844744 109.79804 -190.51536 -455.75374 0 16500 -455.75436 -455.75436 33.089293 -30.958242 151.7289 -21.50278 -455.75436 0 16515 -455.7547 -455.7547 20.843362 25.023436 24.644682 12.861968 -455.7547 0 Loop time of 0.040602 on 1 procs for 24 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 = -455.753744042 -455.754701567 -455.754701567 Force two-norm initial, final = 0.295868 0.0563614 Force max component initial, final = 0.234373 0.0307845 Final line search alpha, max atom move = 2.47833e-06 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029001 | 0.029001 | 0.029001 | 0.0 | 71.43 Neigh | 0.0072107 | 0.0072107 | 0.0072107 | 0.0 | 17.76 Comm | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002905 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16515 -455.75415 -455.75415 -4.5737318 -105.06747 124.4039 -33.057623 -455.75415 0 16559 -455.75542 -455.75542 1.1519184 23.696841 -9.0972057 -11.14388 -455.75542 0 Loop time of 0.0646942 on 1 procs for 44 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 = -455.754154015 -455.755418201 -455.755418201 Force two-norm initial, final = 0.207411 0.0367723 Force max component initial, final = 0.153034 0.0291553 Final line search alpha, max atom move = 6.27455e-06 1.82936e-07 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043472 | 0.043472 | 0.043472 | 0.0 | 67.20 Neigh | 0.014371 | 0.014371 | 0.014371 | 0.0 | 22.21 Comm | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.12 Other | | 0.004383 | | | 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 = 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 : 16559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16559 -455.73534 -455.73534 51.824485 -101.11324 126.8294 129.75729 -455.73534 0 16578 -455.73567 -455.73567 44.789089 42.278902 8.2047087 83.883655 -455.73567 0 Loop time of 0.0409839 on 1 procs for 19 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 = -455.73534107 -455.735671752 -455.735671752 Force two-norm initial, final = 0.262532 0.117178 Force max component initial, final = 0.159618 0.103184 Final line search alpha, max atom move = 7.39398e-07 7.62939e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027898 | 0.027898 | 0.027898 | 0.0 | 68.07 Neigh | 0.0086141 | 0.0086141 | 0.0086141 | 0.0 | 21.02 Comm | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002937 | | | 7.17 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 = 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 : 16578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16578 -455.7002 -455.7002 157.46163 -67.789149 160.58517 379.58888 -455.7002 0 16600 -455.70128 -455.70128 -6.9962338 -2.3209428 -19.377489 0.70973055 -455.70128 0 16632 -455.70142 -455.70142 2.2264628 -0.070646358 1.4312497 5.318785 -455.70142 0 Loop time of 0.0758162 on 1 procs for 54 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 = -455.700198621 -455.701417539 -455.701417539 Force two-norm initial, final = 0.526837 0.00822376 Force max component initial, final = 0.466946 0.00654175 Final line search alpha, max atom move = 0.00012207 7.98554e-07 Iterations, force evaluations = 54 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053876 | 0.053876 | 0.053876 | 0.0 | 71.06 Neigh | 0.013538 | 0.013538 | 0.013538 | 0.0 | 17.86 Comm | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 3.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.005646 | | | 7.45 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 = 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 : 16632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16632 -455.66454 -455.66454 165.31006 71.59439 24.657922 399.67786 -455.66454 0 16656 -455.66568 -455.66568 13.666437 -10.132643 40.711888 10.420067 -455.66568 0 Loop time of 0.0399451 on 1 procs for 24 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.66453672 -455.665679473 -455.665679473 Force two-norm initial, final = 0.515824 0.0571794 Force max component initial, final = 0.49171 0.0500998 Final line search alpha, max atom move = 3.16738e-06 1.58685e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026576 | 0.026576 | 0.026576 | 0.0 | 66.53 Neigh | 0.0093133 | 0.0093133 | 0.0093133 | 0.0 | 23.32 Comm | 0.001452 | 0.001452 | 0.001452 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002573 | | | 6.44 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: 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 : 16656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16656 -455.61592 -455.61592 184.47181 -84.618021 180.86932 457.16413 -455.61592 0 16672 -455.61756 -455.61756 41.427342 6.951828 37.6205 79.709696 -455.61756 0 Loop time of 0.0320039 on 1 procs for 16 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 = -455.615923968 -455.617561296 -455.617561296 Force two-norm initial, final = 0.63065 0.114775 Force max component initial, final = 0.562493 0.0980574 Final line search alpha, max atom move = 7.78054e-07 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022244 | 0.022244 | 0.022244 | 0.0 | 69.50 Neigh | 0.0065436 | 0.0065436 | 0.0065436 | 0.0 | 20.45 Comm | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002069 | | | 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 = 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 : 16672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16672 -455.56523 -455.56523 232.29007 -45.4572 166.65204 575.67536 -455.56523 0 16700 -455.56834 -455.56834 -6.9991041 0.18457702 188.14329 -209.32518 -455.56834 0 16723 -455.56892 -455.56892 34.989177 31.49332 38.433702 35.040508 -455.56892 0 Loop time of 0.075731 on 1 procs for 51 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 = -455.56523213 -455.568919876 -455.568919876 Force two-norm initial, final = 0.76446 0.0764784 Force max component initial, final = 0.708381 0.0473004 Final line search alpha, max atom move = 1.77586e-06 8.39988e-08 Iterations, force evaluations = 51 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050798 | 0.050798 | 0.050798 | 0.0 | 67.08 Neigh | 0.016979 | 0.016979 | 0.016979 | 0.0 | 22.42 Comm | 0.0026658 | 0.0026658 | 0.0026658 | 0.0 | 3.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005202 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 16723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16723 -455.52086 -455.52086 218.74994 -6.3939919 146.63304 516.01078 -455.52086 0 16771 -455.52319 -455.52319 43.494066 54.278544 -0.17695495 76.380609 -455.52319 0 Loop time of 0.0819578 on 1 procs for 48 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 = -455.520861783 -455.523190407 -455.523190407 Force two-norm initial, final = 0.678761 0.117947 Force max component initial, final = 0.635059 0.0939879 Final line search alpha, max atom move = 8.11743e-07 7.62939e-08 Iterations, force evaluations = 48 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054588 | 0.054588 | 0.054588 | 0.0 | 66.60 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 22.64 Comm | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.00579 | | | 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: 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 = 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 : 16771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16771 -455.48169 -455.48169 202.8797 15.758264 85.646309 507.23452 -455.48169 0 16800 -455.48317 -455.48317 -130.24948 -238.89166 -201.14593 49.289146 -455.48317 0 16811 -455.48333 -455.48333 -4.7386466 -1.2175231 -6.51119 -6.4872267 -455.48333 0 Loop time of 0.067462 on 1 procs for 40 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 = -455.481689018 -455.483325028 -455.483325028 Force two-norm initial, final = 0.649329 0.0158697 Force max component initial, final = 0.624344 0.00801638 Final line search alpha, max atom move = 3.01735e-05 2.41882e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042992 | 0.042992 | 0.042992 | 0.0 | 63.73 Neigh | 0.01728 | 0.01728 | 0.01728 | 0.0 | 25.61 Comm | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 3.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.10 Other | | 0.004523 | | | 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: 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 = 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 : 16811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16811 -455.44995 -455.44995 121.61721 -41.560174 56.881488 349.53032 -455.44995 0 16866 -455.45129 -455.45129 11.92789 0.42030981 -14.892742 50.256101 -455.45129 0 Loop time of 0.077704 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 = -455.449946259 -455.451291129 -455.451291129 Force two-norm initial, final = 0.452309 0.0655135 Force max component initial, final = 0.430296 0.0618622 Final line search alpha, max atom move = 2.59964e-06 1.60819e-07 Iterations, force evaluations = 55 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051693 | 0.051693 | 0.051693 | 0.0 | 66.53 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 23.27 Comm | 0.0027485 | 0.0027485 | 0.0027485 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.10 Other | | 0.005105 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 16866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16866 -455.42769 -455.42769 102.30168 -33.029077 27.631621 312.3025 -455.42769 0 16888 -455.42817 -455.42817 34.343063 36.484954 57.292191 9.2520449 -455.42817 0 Loop time of 0.0412149 on 1 procs for 22 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 = -455.427690949 -455.428174264 -455.428174264 Force two-norm initial, final = 0.395285 0.0853729 Force max component initial, final = 0.384503 0.0705484 Final line search alpha, max atom move = 1.08144e-06 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028898 | 0.028898 | 0.028898 | 0.0 | 70.12 Neigh | 0.0080848 | 0.0080848 | 0.0080848 | 0.0 | 19.62 Comm | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.11 Other | | 0.002774 | | | 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: 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 = 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 : 16888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16888 -455.41507 -455.41507 90.269008 18.156853 81.703595 170.94658 -455.41507 0 16900 -455.41525 -455.41525 -45.681469 -79.066306 -47.203037 -10.775064 -455.41525 0 16919 -455.41539 -455.41539 20.085479 41.283571 16.922914 2.0499517 -455.41539 0 Loop time of 0.0500948 on 1 procs for 31 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 = -455.415069055 -455.415393771 -455.415393771 Force two-norm initial, final = 0.239582 0.0566283 Force max component initial, final = 0.21048 0.0508374 Final line search alpha, max atom move = 2.34716e-06 1.19324e-07 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032898 | 0.032898 | 0.032898 | 0.0 | 65.67 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 23.85 Comm | 0.001868 | 0.001868 | 0.001868 | 0.0 | 3.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003314 | | | 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: 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 = 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 : 16919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16919 -455.41338 -455.41338 42.794983 44.763623 25.310431 58.310894 -455.41338 0 16920 -455.41338 -455.41338 42.794983 44.763623 25.310431 58.310894 -455.41338 0 Loop time of 0.014281 on 1 procs for 1 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 = -455.413379417 -455.413379417 -455.413379417 Force two-norm initial, final = 0.0979409 0.0979409 Force max component initial, final = 0.0717998 0.0717998 Final line search alpha, max atom move = 1.06259e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012022 | 0.012022 | 0.012022 | 0.0 | 84.19 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 4.98 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001119 | | | 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: 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 : 16920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16920 -455.42236 -455.42236 32.578807 70.634492 18.201022 8.9009067 -455.42236 0 16921 -455.42236 -455.42236 32.578807 70.634492 18.201022 8.9009067 -455.42236 0 Loop time of 0.0157709 on 1 procs for 1 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 = -455.422357156 -455.422357156 -455.422357156 Force two-norm initial, final = 0.0916946 0.0916946 Force max component initial, final = 0.0869742 0.0869742 Final line search alpha, max atom move = 8.77202e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013928 | 0.013928 | 0.013928 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001397 | | | 8.86 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16921 -455.44151 -455.44151 -11.80829 112.59523 -4.749136 -143.27097 -455.44151 0 16933 -455.44175 -455.44175 1.2346717 7.9373662 -9.5529315 5.3195805 -455.44175 0 Loop time of 0.0340998 on 1 procs for 12 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 = -455.441506139 -455.441747367 -455.441747367 Force two-norm initial, final = 0.232271 0.0234795 Force max component initial, final = 0.176413 0.0117625 Final line search alpha, max atom move = 1.29724e-05 1.52588e-07 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026233 | 0.026233 | 0.026233 | 0.0 | 76.93 Neigh | 0.0040865 | 0.0040865 | 0.0040865 | 0.0 | 11.98 Comm | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002641 | | | 7.75 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16933 -455.46987 -455.46987 -79.562961 56.233474 -50.608551 -244.31381 -455.46987 0 16952 -455.47046 -455.47046 8.9645397 15.906727 -15.475494 26.462386 -455.47046 0 Loop time of 0.039506 on 1 procs for 19 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 = -455.469872257 -455.470459008 -455.470459008 Force two-norm initial, final = 0.325708 0.0446372 Force max component initial, final = 0.300824 0.0325873 Final line search alpha, max atom move = 8.0585e-06 2.62604e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029573 | 0.029573 | 0.029573 | 0.0 | 74.86 Neigh | 0.0055184 | 0.0055184 | 0.0055184 | 0.0 | 13.97 Comm | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003066 | | | 7.76 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: 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 : 16952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16952 -455.50601 -455.50601 -107.44505 60.920176 -76.277843 -306.97748 -455.50601 0 16965 -455.50679 -455.50679 67.33133 29.539527 54.500962 117.9535 -455.50679 0 Loop time of 0.0329299 on 1 procs for 13 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 = -455.506008153 -455.506785155 -455.506785155 Force two-norm initial, final = 0.411126 0.168519 Force max component initial, final = 0.377953 0.145252 Final line search alpha, max atom move = 2.62627e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023987 | 0.023987 | 0.023987 | 0.0 | 72.84 Neigh | 0.0055299 | 0.0055299 | 0.0055299 | 0.0 | 16.79 Comm | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002244 | | | 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: 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 : 16965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16965 -455.54725 -455.54725 -78.681052 63.902645 -25.038873 -274.90693 -455.54725 0 16977 -455.54891 -455.54891 66.279255 -5.9624888 118.6124 86.187854 -455.54891 0 Loop time of 0.0327039 on 1 procs for 12 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 = -455.547253077 -455.548905876 -455.548905876 Force two-norm initial, final = 0.382131 0.192135 Force max component initial, final = 0.338426 0.146013 Final line search alpha, max atom move = 2.79979e-07 4.08806e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023239 | 0.023239 | 0.023239 | 0.0 | 71.06 Neigh | 0.0060601 | 0.0060601 | 0.0060601 | 0.0 | 18.53 Comm | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002239 | | | 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 = 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 : 16977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16977 -455.5922 -455.5922 -98.480155 21.256931 21.693581 -338.39098 -455.5922 0 17000 -455.59611 -455.59611 75.395929 87.858457 108.6767 29.652633 -455.59611 0 17004 -455.59612 -455.59612 18.731345 -9.7302119 10.60155 55.322697 -455.59612 0 Loop time of 0.049464 on 1 procs for 27 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 = -455.592204032 -455.596122185 -455.596122185 Force two-norm initial, final = 0.458878 0.0780696 Force max component initial, final = 0.416532 0.0681102 Final line search alpha, max atom move = 1.93189e-06 1.31582e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034937 | 0.034937 | 0.034937 | 0.0 | 70.63 Neigh | 0.0093265 | 0.0093265 | 0.0093265 | 0.0 | 18.86 Comm | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 3.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003386 | | | 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: 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 : 17004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17004 -455.64105 -455.64105 -149.86065 29.403371 -103.23216 -375.75316 -455.64105 0 17043 -455.64412 -455.64412 52.660579 64.131981 74.167918 19.681839 -455.64412 0 Loop time of 0.059675 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 = -455.641050808 -455.644122537 -455.644122537 Force two-norm initial, final = 0.507746 0.125821 Force max component initial, final = 0.462472 0.0912772 Final line search alpha, max atom move = 4.80595e-07 4.38674e-08 Iterations, force evaluations = 39 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038296 | 0.038296 | 0.038296 | 0.0 | 64.17 Neigh | 0.015584 | 0.015584 | 0.015584 | 0.0 | 26.12 Comm | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.003498 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 17043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17043 -455.68603 -455.68603 -98.972765 126.63206 -49.710358 -373.84 -455.68603 0 17066 -455.68782 -455.68782 30.342866 38.179465 64.440907 -11.591774 -455.68782 0 Loop time of 0.043242 on 1 procs for 23 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 = -455.686032737 -455.68781988 -455.68781988 Force two-norm initial, final = 0.509883 0.098006 Force max component initial, final = 0.460047 0.0792993 Final line search alpha, max atom move = 7.62883e-07 6.0496e-08 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031281 | 0.031281 | 0.031281 | 0.0 | 72.34 Neigh | 0.0073564 | 0.0073564 | 0.0073564 | 0.0 | 17.01 Comm | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003089 | | | 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: 15600 ave 15600 max 15600 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 : 17066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17066 -455.72091 -455.72091 -87.954811 116.20863 -58.891121 -321.18195 -455.72091 0 17100 -455.72284 -455.72284 76.277825 162.74387 12.174719 53.914884 -455.72284 0 17109 -455.72288 -455.72288 33.760828 26.016636 52.763926 22.501922 -455.72288 0 Loop time of 0.068481 on 1 procs for 43 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 = -455.720911387 -455.722878158 -455.722878158 Force two-norm initial, final = 0.440418 0.0846098 Force max component initial, final = 0.395207 0.0649246 Final line search alpha, max atom move = 1.17512e-06 7.62939e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046927 | 0.046927 | 0.046927 | 0.0 | 68.53 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 20.89 Comm | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 3.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.00465 | | | 6.79 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 = 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 : 17109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17109 -455.7419 -455.7419 -35.88437 109.89193 -56.058601 -161.48644 -455.7419 0 17113 -455.74193 -455.74193 50.369539 93.629819 32.029599 25.4492 -455.74193 0 Loop time of 0.019335 on 1 procs for 4 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 = -455.741902124 -455.741928734 -455.741928734 Force two-norm initial, final = 0.25993 0.144265 Force max component initial, final = 0.198687 0.115179 Final line search alpha, max atom move = 3.31198e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016535 | 0.016535 | 0.016535 | 0.0 | 85.52 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 3.88 Comm | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001493 | | | 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: 15600 ave 15600 max 15600 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 : 17113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17113 -455.74206 -455.74206 48.058301 176.80001 -43.19505 10.569939 -455.74206 0 17116 -455.74208 -455.74208 93.559545 112.7611 74.401339 93.516192 -455.74208 0 Loop time of 0.02546 on 1 procs for 3 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.74206074 -455.742080404 -455.742080404 Force two-norm initial, final = 0.235697 0.214668 Force max component initial, final = 0.217517 0.138705 Final line search alpha, max atom move = 1.37777e-07 1.91104e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02231 | 0.02231 | 0.02231 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002432 | | | 9.55 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: 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 : 17116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17116 -455.7216 -455.7216 166.23088 194.2519 39.899055 264.54169 -455.7216 0 17133 -455.72182 -455.72182 32.561725 29.432446 39.06225 29.19048 -455.72182 0 Loop time of 0.041266 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 = -455.721596619 -455.721824631 -455.721824631 Force two-norm initial, final = 0.40839 0.074455 Force max component initial, final = 0.325457 0.0480688 Final line search alpha, max atom move = 1.17463e-06 5.64628e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029386 | 0.029386 | 0.029386 | 0.0 | 71.21 Neigh | 0.007314 | 0.007314 | 0.007314 | 0.0 | 17.72 Comm | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 3.45 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 | | | 7.52 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 = 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 : 17133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17133 -455.67974 -455.67974 176.64211 95.038536 44.472678 390.41513 -455.67974 0 17153 -455.6812 -455.6812 21.853912 7.1399142 14.645279 43.776543 -455.6812 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 = -455.679741603 -455.681195344 -455.681195344 Force two-norm initial, final = 0.517667 0.0621833 Force max component initial, final = 0.480352 0.0538545 Final line search alpha, max atom move = 1.90815e-06 1.02762e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030582 | 0.030582 | 0.030582 | 0.0 | 69.38 Neigh | 0.0088458 | 0.0088458 | 0.0088458 | 0.0 | 20.07 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003121 | | | 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: 15624 ave 15624 max 15624 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 : 17153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17153 -455.62154 -455.62154 214.41195 33.596726 51.201328 558.43781 -455.62154 0 17173 -455.62427 -455.62427 20.406566 19.18006 -12.281591 54.32123 -455.62427 0 Loop time of 0.045038 on 1 procs for 20 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 = -455.621537288 -455.624271674 -455.624271674 Force two-norm initial, final = 0.718913 0.0830952 Force max component initial, final = 0.687153 0.0668273 Final line search alpha, max atom move = 1.10849e-06 7.40771e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030515 | 0.030515 | 0.030515 | 0.0 | 67.75 Neigh | 0.0097046 | 0.0097046 | 0.0097046 | 0.0 | 21.55 Comm | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003207 | | | 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: 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 = 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 : 17173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17173 -455.55182 -455.55182 242.58911 0.41189681 46.434774 680.92065 -455.55182 0 17195 -455.55642 -455.55642 2.4181551 63.302261 -51.055518 -4.9922778 -455.55642 0 Loop time of 0.053385 on 1 procs for 22 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 = -455.551819224 -455.556417232 -455.556417232 Force two-norm initial, final = 0.875514 0.11157 Force max component initial, final = 0.837982 0.077944 Final line search alpha, max atom move = 9.87904e-07 7.70012e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035383 | 0.035383 | 0.035383 | 0.0 | 66.28 Neigh | 0.012195 | 0.012195 | 0.012195 | 0.0 | 22.84 Comm | 0.00192 | 0.00192 | 0.00192 | 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 | | 0.003843 | | | 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: 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 = 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 : 17195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17195 -455.47875 -455.47875 234.88946 12.938392 17.476377 674.2536 -455.47875 0 17200 -455.47964 -455.47964 606.60078 343.26413 275.76986 1200.7683 -455.47964 0 17237 -455.4839 -455.4839 29.696233 30.291462 32.701063 26.096173 -455.4839 0 Loop time of 0.0749991 on 1 procs for 42 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 = -455.478753131 -455.483902014 -455.483902014 Force two-norm initial, final = 0.857926 0.0692422 Force max component initial, final = 0.829927 0.0402615 Final line search alpha, max atom move = 1.54256e-06 6.21057e-08 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048872 | 0.048872 | 0.048872 | 0.0 | 65.16 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 24.01 Comm | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 3.83 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.08 Other | | 0.005164 | | | 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: 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 : 17237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17237 -455.40665 -455.40665 271.9805 -16.793023 107.03064 725.70388 -455.40665 0 17300 -455.41147 -455.41147 -158.72667 -96.54716 -205.83097 -173.80189 -455.41147 0 17304 -455.4115 -455.4115 21.470918 25.403937 13.927022 25.081793 -455.4115 0 Loop time of 0.094337 on 1 procs for 67 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 = -455.406654672 -455.411503652 -455.411503652 Force two-norm initial, final = 0.934367 0.0658391 Force max component initial, final = 0.893406 0.0312892 Final line search alpha, max atom move = 2.43835e-06 7.62939e-08 Iterations, force evaluations = 67 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064486 | 0.064486 | 0.064486 | 0.0 | 68.36 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 21.09 Comm | 0.003386 | 0.003386 | 0.003386 | 0.0 | 3.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.09 Other | | 0.006469 | | | 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: 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 = 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 : 17304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17304 -455.34035 -455.34035 268.13008 7.1308718 90.587816 706.67156 -455.34035 0 17387 -455.34455 -455.34455 22.51232 19.15467 25.356615 23.025676 -455.34455 0 Loop time of 0.12892 on 1 procs for 83 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 = -455.340353349 -455.344546602 -455.344546602 Force two-norm initial, final = 0.900339 0.0491729 Force max component initial, final = 0.87016 0.031231 Final line search alpha, max atom move = 4.88578e-06 1.52588e-07 Iterations, force evaluations = 83 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077955 | 0.077955 | 0.077955 | 0.0 | 60.47 Neigh | 0.03824 | 0.03824 | 0.03824 | 0.0 | 29.66 Comm | 0.0048306 | 0.0048306 | 0.0048306 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.08 Other | | 0.007787 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17387 -455.28262 -455.28262 260.45215 23.067595 101.45194 656.8369 -455.28262 0 17400 -455.28543 -455.28543 -305.15006 -355.85755 -162.6494 -396.94321 -455.28543 0 17446 -455.28602 -455.28602 7.8372111 -42.028353 29.833167 35.70682 -455.28602 0 Loop time of 0.0957589 on 1 procs for 59 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 = -455.282616843 -455.286021442 -455.286021442 Force two-norm initial, final = 0.843784 0.0790277 Force max component initial, final = 0.808966 0.0517784 Final line search alpha, max atom move = 1.26205e-06 6.53469e-08 Iterations, force evaluations = 59 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063585 | 0.063585 | 0.063585 | 0.0 | 66.40 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 23.06 Comm | 0.0033834 | 0.0033834 | 0.0033834 | 0.0 | 3.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.08 Other | | 0.00661 | | | 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 = 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 : 17446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17446 -455.2352 -455.2352 219.86775 -33.010935 102.54823 590.06595 -455.2352 0 17497 -455.23787 -455.23787 15.990315 17.159411 13.760529 17.051004 -455.23787 0 Loop time of 0.0791271 on 1 procs for 51 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 = -455.235200235 -455.237866111 -455.237866111 Force two-norm initial, final = 0.75724 0.0381147 Force max component initial, final = 0.726892 0.0211465 Final line search alpha, max atom move = 7.49315e-06 1.58454e-07 Iterations, force evaluations = 51 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047844 | 0.047844 | 0.047844 | 0.0 | 60.46 Neigh | 0.023536 | 0.023536 | 0.023536 | 0.0 | 29.74 Comm | 0.0030107 | 0.0030107 | 0.0030107 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.08 Other | | 0.004672 | | | 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: 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 = 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 : 17497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17497 -455.19837 -455.19837 190.81405 23.066568 77.739457 471.63612 -455.19837 0 17500 -455.19848 -455.19848 91.387178 97.832854 100.8588 75.469876 -455.19848 0 17519 -455.19986 -455.19986 -19.902426 -9.1185052 -29.93058 -20.658193 -455.19986 0 Loop time of 0.047297 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 = -455.198372834 -455.19986234 -455.19986234 Force two-norm initial, final = 0.605251 0.0529292 Force max component initial, final = 0.581109 0.0368851 Final line search alpha, max atom move = 5.30909e-06 1.95826e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030897 | 0.030897 | 0.030897 | 0.0 | 65.33 Neigh | 0.011425 | 0.011425 | 0.011425 | 0.0 | 24.15 Comm | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.11 Other | | 0.003183 | | | 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 = 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 : 17519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17519 -455.17105 -455.17105 114.7018 -3.6171396 21.734843 325.9877 -455.17105 0 17589 -455.1729 -455.1729 24.678118 18.2678 17.843151 37.923404 -455.1729 0 Loop time of 0.105646 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 = -455.171048878 -455.172899111 -455.172899111 Force two-norm initial, final = 0.415541 0.0600252 Force max component initial, final = 0.401727 0.0467305 Final line search alpha, max atom move = 2.05526e-06 9.60432e-08 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065832 | 0.065832 | 0.065832 | 0.0 | 62.31 Neigh | 0.029229 | 0.029229 | 0.029229 | 0.0 | 27.67 Comm | 0.0039492 | 0.0039492 | 0.0039492 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.09 Other | | 0.006541 | | | 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 = 68 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 : 17589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17589 -455.15502 -455.15502 114.53499 25.957035 53.478872 264.16905 -455.15502 0 17600 -455.15541 -455.15541 38.118533 5.0927895 26.771544 82.491265 -455.15541 0 17635 -455.15592 -455.15592 9.8107875 17.597363 14.048664 -2.213664 -455.15592 0 Loop time of 0.070354 on 1 procs for 46 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 = -455.155017111 -455.155915464 -455.155915464 Force two-norm initial, final = 0.343056 0.0337853 Force max component initial, final = 0.325578 0.0216912 Final line search alpha, max atom move = 7.52388e-06 1.63202e-07 Iterations, force evaluations = 46 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046847 | 0.046847 | 0.046847 | 0.0 | 66.59 Neigh | 0.016174 | 0.016174 | 0.016174 | 0.0 | 22.99 Comm | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004695 | | | 6.67 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: 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 : 17635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17635 -455.14874 -455.14874 50.126348 25.25144 29.840324 95.287281 -455.14874 0 17636 -455.14874 -455.14874 50.126348 25.25144 29.840324 95.287281 -455.14874 0 Loop time of 0.0148742 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 = -455.148737721 -455.148737721 -455.148737721 Force two-norm initial, final = 0.129108 0.129108 Force max component initial, final = 0.11745 0.11745 Final line search alpha, max atom move = 6.49587e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012497 | 0.012497 | 0.012497 | 0.0 | 84.02 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.86 Comm | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001184 | | | 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: 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 : 17636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17636 -455.15176 -455.15176 39.165539 30.301765 24.130519 63.064334 -455.15176 0 17637 -455.15176 -455.15176 39.165539 30.301765 24.130519 63.064334 -455.15176 0 Loop time of 0.016165 on 1 procs for 1 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 = -455.151759661 -455.151759661 -455.151759661 Force two-norm initial, final = 0.0928568 0.0928568 Force max component initial, final = 0.0777323 0.0777323 Final line search alpha, max atom move = 9.81496e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013605 | 0.013605 | 0.013605 | 0.0 | 84.16 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.42 Comm | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001369 | | | 8.47 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: 15624 ave 15624 max 15624 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 : 17637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17637 -455.16472 -455.16472 -22.437781 32.32958 -2.8197671 -96.823157 -455.16472 0 17687 -455.165 -455.165 20.294868 15.744802 16.769374 28.370427 -455.165 0 Loop time of 0.065639 on 1 procs for 50 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 = -455.164715762 -455.164997729 -455.164997729 Force two-norm initial, final = 0.132763 0.0487658 Force max component initial, final = 0.119343 0.0349709 Final line search alpha, max atom move = 3.23752e-06 1.13219e-07 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046902 | 0.046902 | 0.046902 | 0.0 | 71.45 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 18.20 Comm | 0.0023086 | 0.0023086 | 0.0023086 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004421 | | | 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: 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 = 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 : 17687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17687 -455.18725 -455.18725 -85.702225 15.73857 -28.056089 -244.78915 -455.18725 0 17700 -455.18781 -455.18781 -54.161515 -4.428503 45.000495 -203.05654 -455.18781 0 17711 -455.18791 -455.18791 44.199462 3.3657511 41.06511 88.167525 -455.18791 0 Loop time of 0.048353 on 1 procs for 24 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.18724841 -455.187913002 -455.187913002 Force two-norm initial, final = 0.318657 0.120587 Force max component initial, final = 0.301712 0.108682 Final line search alpha, max atom move = 7.01991e-07 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034536 | 0.034536 | 0.034536 | 0.0 | 71.43 Neigh | 0.0084803 | 0.0084803 | 0.0084803 | 0.0 | 17.54 Comm | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 3.54 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003566 | | | 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: 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 : 17711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17711 -455.21926 -455.21926 -101.40625 1.2904957 -18.045843 -287.46339 -455.21926 0 17760 -455.22066 -455.22066 -3.9766465 -1.9245203 -9.0759294 -0.92948971 -455.22066 0 Loop time of 0.0840509 on 1 procs for 49 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.219260841 -455.220657994 -455.220657994 Force two-norm initial, final = 0.374178 0.0166738 Force max component initial, final = 0.354269 0.0111835 Final line search alpha, max atom move = 3.05176e-05 3.41295e-07 Iterations, force evaluations = 49 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057519 | 0.057519 | 0.057519 | 0.0 | 68.43 Neigh | 0.017289 | 0.017289 | 0.017289 | 0.0 | 20.57 Comm | 0.00313 | 0.00313 | 0.00313 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.10 Other | | 0.006031 | | | 7.17 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: 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 = 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 : 17760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17760 -455.26127 -455.26127 -186.16652 -9.2915762 -78.232575 -470.9754 -455.26127 0 17772 -455.26259 -455.26259 64.651748 21.083412 109.34774 63.524096 -455.26259 0 Loop time of 0.0360451 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 = -455.261268771 -455.262592488 -455.262592488 Force two-norm initial, final = 0.606027 0.169506 Force max component initial, final = 0.580362 0.134724 Final line search alpha, max atom move = 3.2919e-07 4.43497e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023543 | 0.023543 | 0.023543 | 0.0 | 65.32 Neigh | 0.0087116 | 0.0087116 | 0.0087116 | 0.0 | 24.17 Comm | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002386 | | | 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: 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 = 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 : 17772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17772 -455.31022 -455.31022 -144.19205 4.1883517 35.58997 -472.35448 -455.31022 0 17800 -455.31543 -455.31543 48.436928 57.669781 -4.0420861 91.683089 -455.31543 0 17804 -455.31545 -455.31545 35.874027 22.042556 43.965078 41.614449 -455.31545 0 Loop time of 0.0538061 on 1 procs for 32 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 = -455.310223021 -455.315446397 -455.315446397 Force two-norm initial, final = 0.623657 0.0872045 Force max component initial, final = 0.581952 0.0541513 Final line search alpha, max atom move = 9.5436e-07 5.16798e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037515 | 0.037515 | 0.037515 | 0.0 | 69.72 Neigh | 0.010758 | 0.010758 | 0.010758 | 0.0 | 19.99 Comm | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 3.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.10 Other | | 0.003554 | | | 6.60 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: 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 = 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 : 17804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17804 -455.37267 -455.37267 -196.06685 9.6602016 -31.9125 -565.94826 -455.37267 0 17900 -455.37812 -455.37812 -2.5317046 -6.2043601 -5.6364087 4.2456549 -455.37812 0 17911 -455.37817 -455.37817 40.014385 41.602811 78.316663 0.12368039 -455.37817 0 Loop time of 0.157367 on 1 procs for 107 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 = -455.372672188 -455.378165229 -455.378165229 Force two-norm initial, final = 0.729843 0.109539 Force max component initial, final = 0.697122 0.0964483 Final line search alpha, max atom move = 7.91034e-07 7.62939e-08 Iterations, force evaluations = 107 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10012 | 0.10012 | 0.10012 | 0.0 | 63.62 Neigh | 0.040739 | 0.040739 | 0.040739 | 0.0 | 25.89 Comm | 0.0061142 | 0.0061142 | 0.0061142 | 0.0 | 3.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.08 Other | | 0.01024 | | | 6.51 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: 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 = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17911 -455.44302 -455.44302 -198.14395 52.795258 4.0476656 -651.27476 -455.44302 0 17951 -455.44702 -455.44702 19.25325 21.414316 21.319751 15.025683 -455.44702 0 Loop time of 0.063283 on 1 procs for 40 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 = -455.443023371 -455.447019285 -455.447019285 Force two-norm initial, final = 0.831453 0.0480823 Force max component initial, final = 0.802041 0.0263604 Final line search alpha, max atom move = 3.20995e-06 8.46156e-08 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041312 | 0.041312 | 0.041312 | 0.0 | 65.28 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 24.35 Comm | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.004173 | | | 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: 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 = 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 : 17951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17951 -455.51389 -455.51389 -212.3582 48.75871 -49.018243 -636.81508 -455.51389 0 18000 -455.51891 -455.51891 -139.56456 -168.45238 -200.72798 -49.513321 -455.51891 0 18035 -455.51919 -455.51919 14.888302 21.740782 0.42854148 22.495582 -455.51919 0 Loop time of 0.121035 on 1 procs for 84 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 = -455.513891398 -455.519191087 -455.519191087 Force two-norm initial, final = 0.819922 0.0443555 Force max component initial, final = 0.78408 0.0277059 Final line search alpha, max atom move = 5.6626e-06 1.56887e-07 Iterations, force evaluations = 84 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082829 | 0.082829 | 0.082829 | 0.0 | 68.43 Neigh | 0.024527 | 0.024527 | 0.024527 | 0.0 | 20.26 Comm | 0.0044034 | 0.0044034 | 0.0044034 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.09 Other | | 0.009145 | | | 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: 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 = 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 : 18035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18035 -455.58452 -455.58452 -212.8152 37.22898 -63.539386 -612.1352 -455.58452 0 18054 -455.58794 -455.58794 -41.200986 -29.59846 -55.746457 -38.258042 -455.58794 0 Loop time of 0.0439439 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 = -455.584523664 -455.587941264 -455.587941264 Force two-norm initial, final = 0.786639 0.100887 Force max component initial, final = 0.753539 0.0686102 Final line search alpha, max atom move = 1.57218e-06 1.07868e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030832 | 0.030832 | 0.030832 | 0.0 | 70.16 Neigh | 0.0082741 | 0.0082741 | 0.0082741 | 0.0 | 18.83 Comm | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003277 | | | 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: 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 = 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 : 18054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18054 -455.64538 -455.64538 -255.29439 -52.607184 -105.40458 -607.8714 -455.64538 0 18100 -455.65035 -455.65035 -16.231303 8.2604288 100.44144 -157.39577 -455.65035 0 18114 -455.65111 -455.65111 28.21722 42.835329 8.670814 33.145518 -455.65111 0 Loop time of 0.0850151 on 1 procs for 60 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 = -455.645383715 -455.651114309 -455.651114309 Force two-norm initial, final = 0.784298 0.075741 Force max component initial, final = 0.748178 0.0526996 Final line search alpha, max atom move = 1.31221e-06 6.9153e-08 Iterations, force evaluations = 60 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05226 | 0.05226 | 0.05226 | 0.0 | 61.47 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 28.54 Comm | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 3.85 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.005105 | | | 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: 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 = 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 : 18114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18114 -455.69806 -455.69806 -162.74894 -23.59803 -17.241183 -447.4076 -455.69806 0 18125 -455.69959 -455.69959 38.125605 24.839685 12.81287 76.724259 -455.69959 0 Loop time of 0.0347769 on 1 procs for 11 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 = -455.698062732 -455.699593035 -455.699593035 Force two-norm initial, final = 0.574102 0.119237 Force max component initial, final = 0.550555 0.0944389 Final line search alpha, max atom move = 8.07865e-07 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024321 | 0.024321 | 0.024321 | 0.0 | 69.94 Neigh | 0.006516 | 0.006516 | 0.006516 | 0.0 | 18.74 Comm | 0.0012302 | 0.0012302 | 0.0012302 | 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 | | 0.002678 | | | 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: 15624 ave 15624 max 15624 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 : 18125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18125 -455.72871 -455.72871 -97.040323 -69.228731 22.560558 -244.4528 -455.72871 0 18167 -455.73184 -455.73184 49.502386 53.653217 46.096364 48.757577 -455.73184 0 Loop time of 0.062804 on 1 procs for 42 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 = -455.728713381 -455.731838919 -455.731838919 Force two-norm initial, final = 0.350258 0.117101 Force max component initial, final = 0.300768 0.0660038 Final line search alpha, max atom move = 8.48274e-07 5.59893e-08 Iterations, force evaluations = 42 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042717 | 0.042717 | 0.042717 | 0.0 | 68.02 Neigh | 0.013497 | 0.013497 | 0.013497 | 0.0 | 21.49 Comm | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004312 | | | 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: 15624 ave 15624 max 15624 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 : 18167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18167 -455.74228 -455.74228 -14.843947 -51.170977 104.08567 -97.446534 -455.74228 0 18177 -455.74261 -455.74261 23.88456 12.741453 11.153587 47.758639 -455.74261 0 Loop time of 0.024533 on 1 procs for 10 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.742282931 -455.742611663 -455.742611663 Force two-norm initial, final = 0.196522 0.0701987 Force max component initial, final = 0.128049 0.0587601 Final line search alpha, max atom move = 2.20243e-06 1.29415e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018932 | 0.018932 | 0.018932 | 0.0 | 77.17 Neigh | 0.0028975 | 0.0028975 | 0.0028975 | 0.0 | 11.81 Comm | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Other | | 0.00191 | | | 7.79 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 = 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 : 18177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18177 -455.73212 -455.73212 39.088479 -92.464849 112.03897 97.691312 -455.73212 0 18190 -455.73236 -455.73236 13.546045 17.801496 13.023402 9.8132355 -455.73236 0 Loop time of 0.029803 on 1 procs for 13 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 = -455.732116746 -455.732360235 -455.732360235 Force two-norm initial, final = 0.221921 0.0401197 Force max component initial, final = 0.13783 0.021904 Final line search alpha, max atom move = 6.96622e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021217 | 0.021217 | 0.021217 | 0.0 | 71.19 Neigh | 0.0054002 | 0.0054002 | 0.0054002 | 0.0 | 18.12 Comm | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002128 | | | 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: 15624 ave 15624 max 15624 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 : 18190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18190 -455.70367 -455.70367 96.395294 -85.270237 142.18291 232.27321 -455.70367 0 18200 -455.70419 -455.70419 -12.72625 3.5392593 -9.5156113 -32.202398 -455.70419 0 18210 -455.7043 -455.7043 18.052371 24.894708 21.622632 7.6397731 -455.7043 0 Loop time of 0.033946 on 1 procs for 20 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 = -455.70366713 -455.704304104 -455.704304104 Force two-norm initial, final = 0.360351 0.0477014 Force max component initial, final = 0.285747 0.0306351 Final line search alpha, max atom move = 4.71578e-06 1.44468e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022805 | 0.022805 | 0.022805 | 0.0 | 67.18 Neigh | 0.0076597 | 0.0076597 | 0.0076597 | 0.0 | 22.56 Comm | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002161 | | | 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: 15624 ave 15624 max 15624 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 : 18210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18210 -455.6619 -455.6619 153.259 -70.596177 163.5305 366.84268 -455.6619 0 18236 -455.66344 -455.66344 25.168327 35.61782 48.383976 -8.4968153 -455.66344 0 Loop time of 0.0495181 on 1 procs for 26 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 = -455.661899106 -455.663442752 -455.663442752 Force two-norm initial, final = 0.52104 0.0785862 Force max component initial, final = 0.451321 0.0595273 Final line search alpha, max atom move = 1.28166e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033094 | 0.033094 | 0.033094 | 0.0 | 66.83 Neigh | 0.011096 | 0.011096 | 0.011096 | 0.0 | 22.41 Comm | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.00346 | | | 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: 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 : 18236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18236 -455.62608 -455.62608 183.27497 103.98573 59.262851 386.57632 -455.62608 0 18269 -455.62738 -455.62738 7.3902683 -3.4035455 5.4478421 20.126508 -455.62738 0 Loop time of 0.050936 on 1 procs for 33 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 = -455.62607787 -455.627381647 -455.627381647 Force two-norm initial, final = 0.511312 0.0303104 Force max component initial, final = 0.475643 0.0247609 Final line search alpha, max atom move = 9.97884e-06 2.47085e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034176 | 0.034176 | 0.034176 | 0.0 | 67.10 Neigh | 0.011273 | 0.011273 | 0.011273 | 0.0 | 22.13 Comm | 0.001936 | 0.001936 | 0.001936 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003502 | | | 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: 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 = 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 : 18269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18269 -455.57262 -455.57262 191.32908 -69.509674 131.94508 511.55184 -455.57262 0 18294 -455.57495 -455.57495 20.927087 9.185701 10.174189 43.421372 -455.57495 0 Loop time of 0.0461051 on 1 procs for 25 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 = -455.57262003 -455.574946226 -455.574946226 Force two-norm initial, final = 0.678405 0.0656339 Force max component initial, final = 0.62949 0.0534211 Final line search alpha, max atom move = 2.5943e-06 1.3859e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029064 | 0.029064 | 0.029064 | 0.0 | 63.04 Neigh | 0.012327 | 0.012327 | 0.012327 | 0.0 | 26.74 Comm | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002985 | | | 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 = 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 : 18294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18294 -455.52031 -455.52031 217.29858 -32.277784 123.64513 560.52838 -455.52031 0 18300 -455.5216 -455.5216 -804.67734 -804.84771 -1184.2989 -424.88546 -455.5216 0 18334 -455.52318 -455.52318 -16.273278 0.14150982 -7.5674874 -41.393857 -455.52318 0 Loop time of 0.081605 on 1 procs for 40 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 = -455.520310176 -455.523184483 -455.523184483 Force two-norm initial, final = 0.725718 0.0540376 Force max component initial, final = 0.689848 0.0509313 Final line search alpha, max atom move = 5.88604e-06 2.99784e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05075 | 0.05075 | 0.05075 | 0.0 | 62.19 Neigh | 0.02218 | 0.02218 | 0.02218 | 0.0 | 27.18 Comm | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 3.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005488 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 18334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18334 -455.47326 -455.47326 169.89205 -30.474369 86.610267 453.54024 -455.47326 0 18400 -455.47558 -455.47558 -8.6140785 4.3950978 -24.863587 -5.3737464 -455.47558 0 18404 -455.47559 -455.47559 7.3559994 -6.5454591 29.54169 -0.92823235 -455.47559 0 Loop time of 0.114561 on 1 procs for 70 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 = -455.473257157 -455.47558737 -455.47558737 Force two-norm initial, final = 0.590372 0.0418972 Force max component initial, final = 0.558274 0.0363707 Final line search alpha, max atom move = 4.19535e-06 1.52588e-07 Iterations, force evaluations = 70 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077939 | 0.077939 | 0.077939 | 0.0 | 68.03 Neigh | 0.023886 | 0.023886 | 0.023886 | 0.0 | 20.85 Comm | 0.0041969 | 0.0041969 | 0.0041969 | 0.0 | 3.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.09 Other | | 0.00842 | | | 7.35 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: 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 : 18404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18404 -455.43277 -455.43277 166.81262 -39.588444 102.35413 437.67218 -455.43277 0 18423 -455.43413 -455.43413 16.734896 9.8675526 12.047712 28.289422 -455.43413 0 Loop time of 0.0392811 on 1 procs for 19 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 = -455.432774186 -455.434132013 -455.434132013 Force two-norm initial, final = 0.571762 0.047414 Force max component initial, final = 0.538814 0.0348207 Final line search alpha, max atom move = 4.9618e-06 1.72773e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027192 | 0.027192 | 0.027192 | 0.0 | 69.22 Neigh | 0.0078647 | 0.0078647 | 0.0078647 | 0.0 | 20.02 Comm | 0.001446 | 0.001446 | 0.001446 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002747 | | | 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: 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 = 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 : 18423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18423 -455.39951 -455.39951 142.44522 -26.874252 64.68262 389.52729 -455.39951 0 18477 -455.40172 -455.40172 28.918743 32.827153 29.143005 24.786071 -455.40172 0 Loop time of 0.0725241 on 1 procs for 54 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 = -455.399512803 -455.401717356 -455.401717356 Force two-norm initial, final = 0.50296 0.066653 Force max component initial, final = 0.4796 0.0404262 Final line search alpha, max atom move = 1.62976e-06 6.5885e-08 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047028 | 0.047028 | 0.047028 | 0.0 | 64.84 Neigh | 0.01843 | 0.01843 | 0.01843 | 0.0 | 25.41 Comm | 0.0026431 | 0.0026431 | 0.0026431 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.004361 | | | 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 = 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 : 18477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18477 -455.37789 -455.37789 115.79732 3.4138748 62.247603 281.73049 -455.37789 0 18500 -455.3784 -455.3784 1.9685478 -8.4473594 7.9766796 6.3763233 -455.3784 0 18509 -455.37846 -455.37846 18.883391 32.483911 37.949119 -13.782859 -455.37846 0 Loop time of 0.061188 on 1 procs for 32 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 = -455.377893331 -455.378460807 -455.378460807 Force two-norm initial, final = 0.365035 0.0662653 Force max component initial, final = 0.346914 0.0467355 Final line search alpha, max atom move = 1.85097e-06 8.65061e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042446 | 0.042446 | 0.042446 | 0.0 | 69.37 Neigh | 0.01206 | 0.01206 | 0.01206 | 0.0 | 19.71 Comm | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 3.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.10 Other | | 0.004493 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 18509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18509 -455.36542 -455.36542 70.471071 16.458338 56.097316 138.85756 -455.36542 0 18510 -455.36542 -455.36542 70.471071 16.458338 56.097316 138.85756 -455.36542 0 Loop time of 0.0198369 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 = -455.365424233 -455.365424233 -455.365424233 Force two-norm initial, final = 0.193074 0.193074 Force max component initial, final = 0.170998 0.170998 Final line search alpha, max atom move = 2.23084e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016344 | 0.016344 | 0.016344 | 0.0 | 82.39 Neigh | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 5.37 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001786 | | | 9.00 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: 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 : 18510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18510 -455.36372 -455.36372 89.361336 20.541517 62.032177 185.51032 -455.36372 0 18536 -455.36409 -455.36409 23.952588 21.166782 32.026381 18.664601 -455.36409 0 Loop time of 0.0479758 on 1 procs for 26 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 = -455.363717188 -455.364090879 -455.364090879 Force two-norm initial, final = 0.250184 0.0577163 Force max component initial, final = 0.228449 0.0394425 Final line search alpha, max atom move = 1.93431e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033906 | 0.033906 | 0.033906 | 0.0 | 70.67 Neigh | 0.0088952 | 0.0088952 | 0.0088952 | 0.0 | 18.54 Comm | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003471 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18536 -455.3737 -455.3737 9.8630551 45.888592 26.693408 -42.992835 -455.3737 0 18545 -455.37381 -455.37381 0.091505244 -1.3803721 -5.7588226 7.4137104 -455.37381 0 Loop time of 0.0260899 on 1 procs for 9 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 = -455.373703199 -455.373805703 -455.373805703 Force two-norm initial, final = 0.093883 0.0178444 Force max component initial, final = 0.0565136 0.00913079 Final line search alpha, max atom move = 3.05176e-05 2.7865e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016607 | 0.016607 | 0.016607 | 0.0 | 63.65 Neigh | 0.006918 | 0.006918 | 0.006918 | 0.0 | 26.52 Comm | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.001547 | | | 5.93 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 = 18 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 : 18545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18545 -455.39391 -455.39391 -48.94476 37.623194 -24.239716 -160.21776 -455.39391 0 18563 -455.39418 -455.39418 -10.242248 -5.4110321 -15.805343 -9.5103682 -455.39418 0 Loop time of 0.0397129 on 1 procs for 18 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 = -455.393914679 -455.394183284 -455.394183284 Force two-norm initial, final = 0.213248 0.0295559 Force max component initial, final = 0.197314 0.0194638 Final line search alpha, max atom move = 9.3179e-06 1.81361e-07 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030049 | 0.030049 | 0.030049 | 0.0 | 75.67 Neigh | 0.0052652 | 0.0052652 | 0.0052652 | 0.0 | 13.26 Comm | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003071 | | | 7.73 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: 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 = 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 : 18563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18563 -455.4235 -455.4235 -95.722403 38.266536 -50.280229 -275.15352 -455.4235 0 18591 -455.42414 -455.42414 19.199509 21.389882 16.149109 20.059536 -455.42414 0 Loop time of 0.044004 on 1 procs for 28 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 = -455.423504224 -455.424141622 -455.424141622 Force two-norm initial, final = 0.357264 0.0453634 Force max component initial, final = 0.338847 0.0263365 Final line search alpha, max atom move = 3.92185e-06 1.03288e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031697 | 0.031697 | 0.031697 | 0.0 | 72.03 Neigh | 0.0076888 | 0.0076888 | 0.0076888 | 0.0 | 17.47 Comm | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003072 | | | 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: 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 : 18591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18591 -455.46132 -455.46132 -103.35077 60.487471 -37.203393 -333.33638 -455.46132 0 18600 -455.46192 -455.46192 54.165271 63.723254 45.417105 53.355452 -455.46192 0 18601 -455.46192 -455.46192 54.165271 63.723254 45.417105 53.355452 -455.46192 0 Loop time of 0.0282011 on 1 procs for 10 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 = -455.461315675 -455.461918421 -455.461918421 Force two-norm initial, final = 0.432218 0.127195 Force max component initial, final = 0.410459 0.0784474 Final line search alpha, max atom move = 3.63515e-07 2.85168e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021763 | 0.021763 | 0.021763 | 0.0 | 77.17 Neigh | 0.0033352 | 0.0033352 | 0.0033352 | 0.0 | 11.83 Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 3.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002118 | | | 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: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 18601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18601 -455.50382 -455.50382 -97.69991 90.68638 -25.061792 -358.72432 -455.50382 0 18645 -455.50696 -455.50696 39.254813 76.707719 25.784334 15.272385 -455.50696 0 Loop time of 0.0666969 on 1 procs for 44 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 = -455.503818909 -455.506962855 -455.506962855 Force two-norm initial, final = 0.491052 0.105057 Force max component initial, final = 0.441673 0.0944258 Final line search alpha, max atom move = 5.4707e-07 5.16575e-08 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048405 | 0.048405 | 0.048405 | 0.0 | 72.57 Neigh | 0.01135 | 0.01135 | 0.01135 | 0.0 | 17.02 Comm | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.004612 | | | 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: 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 : 18645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18645 -455.55444 -455.55444 -136.9437 101.27374 -64.560725 -447.54412 -455.55444 0 18677 -455.55643 -455.55643 10.207575 -0.59331588 39.429168 -8.2131266 -455.55643 0 Loop time of 0.0568359 on 1 procs for 32 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 = -455.554441328 -455.55643484 -455.55643484 Force two-norm initial, final = 0.586827 0.0581676 Force max component initial, final = 0.550958 0.0485364 Final line search alpha, max atom move = 2.36307e-06 1.14695e-07 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037927 | 0.037927 | 0.037927 | 0.0 | 66.73 Neigh | 0.013153 | 0.013153 | 0.013153 | 0.0 | 23.14 Comm | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003641 | | | 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: 15600 ave 15600 max 15600 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 : 18677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18677 -455.60579 -455.60579 -170.40462 35.587659 -65.977047 -480.82446 -455.60579 0 18700 -455.60745 -455.60745 -3.5635507 -26.151155 2.1066251 13.353878 -455.60745 0 18735 -455.6081 -455.6081 7.6268221 3.7974114 -0.97456738 20.057622 -455.6081 0 Loop time of 0.0839729 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 = -455.605786809 -455.608100306 -455.608100306 Force two-norm initial, final = 0.616109 0.0304186 Force max component initial, final = 0.591856 0.024695 Final line search alpha, max atom move = 9.95929e-06 2.45945e-07 Iterations, force evaluations = 58 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054174 | 0.054174 | 0.054174 | 0.0 | 64.51 Neigh | 0.021295 | 0.021295 | 0.021295 | 0.0 | 25.36 Comm | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 3.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.07 Other | | 0.005303 | | | 6.32 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 = 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 : 18735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18735 -455.6548 -455.6548 -158.75346 59.853988 -115.61629 -420.49809 -455.6548 0 18769 -455.65677 -455.65677 20.227399 17.898888 8.1547217 34.628586 -455.65677 0 Loop time of 0.060312 on 1 procs for 34 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 = -455.654797734 -455.656770009 -455.656770009 Force two-norm initial, final = 0.563014 0.0561151 Force max component initial, final = 0.517528 0.0426276 Final line search alpha, max atom move = 2.12044e-06 9.0389e-08 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041111 | 0.041111 | 0.041111 | 0.0 | 68.16 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 21.06 Comm | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.004246 | | | 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: 15600 ave 15600 max 15600 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 : 18769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18769 -455.6955 -455.6955 -118.12343 83.356839 -105.90425 -331.82289 -455.6955 0 18800 -455.69749 -455.69749 24.667656 -8.3792675 41.250833 41.131401 -455.69749 0 18814 -455.69766 -455.69766 38.854592 23.773804 67.684401 25.105571 -455.69766 0 Loop time of 0.0756512 on 1 procs for 45 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 = -455.69550281 -455.697663312 -455.697663312 Force two-norm initial, final = 0.462383 0.0961878 Force max component initial, final = 0.408337 0.0832937 Final line search alpha, max atom move = 1.09787e-06 9.14454e-08 Iterations, force evaluations = 45 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051212 | 0.051212 | 0.051212 | 0.0 | 67.70 Neigh | 0.016288 | 0.016288 | 0.016288 | 0.0 | 21.53 Comm | 0.002732 | 0.002732 | 0.002732 | 0.0 | 3.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.005335 | | | 7.05 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 = 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 : 18814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18814 -455.72366 -455.72366 -59.12563 85.766782 -34.13673 -229.00694 -455.72366 0 18833 -455.72457 -455.72457 8.5414019 16.459144 15.355427 -6.1903655 -455.72457 0 Loop time of 0.0384171 on 1 procs for 19 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 = -455.723656505 -455.724569855 -455.724569855 Force two-norm initial, final = 0.317798 0.0449642 Force max component initial, final = 0.281781 0.0202473 Final line search alpha, max atom move = 4.74359e-06 9.60449e-08 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026203 | 0.026203 | 0.026203 | 0.0 | 68.21 Neigh | 0.0083961 | 0.0083961 | 0.0083961 | 0.0 | 21.86 Comm | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002494 | | | 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 = 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 : 18833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18833 -455.73298 -455.73298 -29.051155 74.659046 -57.374684 -104.43783 -455.73298 0 18836 -455.73299 -455.73299 21.415279 39.92521 7.018585 17.302044 -455.73299 0 Loop time of 0.025142 on 1 procs for 3 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 = -455.732977061 -455.73298843 -455.73298843 Force two-norm initial, final = 0.176482 0.0644186 Force max component initial, final = 0.128498 0.0491163 Final line search alpha, max atom move = 1.55333e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021033 | 0.021033 | 0.021033 | 0.0 | 83.66 Neigh | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 4.34 Comm | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002268 | | | 9.02 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: 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 : 18836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18836 -455.72069 -455.72069 59.177727 94.712481 -23.469622 106.29032 -455.72069 0 18853 -455.72096 -455.72096 -5.0316941 33.847256 -33.312449 -15.62989 -455.72096 0 Loop time of 0.0349002 on 1 procs for 17 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 = -455.720693609 -455.720963796 -455.720963796 Force two-norm initial, final = 0.181437 0.0660019 Force max component initial, final = 0.130773 0.0416445 Final line search alpha, max atom move = 1.83203e-06 7.62939e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025665 | 0.025665 | 0.025665 | 0.0 | 73.54 Neigh | 0.0057595 | 0.0057595 | 0.0057595 | 0.0 | 16.50 Comm | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002325 | | | 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 = 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 : 18853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18853 -455.68759 -455.68759 106.2079 76.9949 -21.466213 263.09501 -455.68759 0 18873 -455.68845 -455.68845 13.641375 16.777824 19.221852 4.9244504 -455.68845 0 Loop time of 0.0487559 on 1 procs for 20 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 = -455.687592596 -455.688450183 -455.688450183 Force two-norm initial, final = 0.356299 0.0378258 Force max component initial, final = 0.323709 0.0236545 Final line search alpha, max atom move = 4.57217e-06 1.08152e-07 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030097 | 0.030097 | 0.030097 | 0.0 | 61.73 Neigh | 0.013827 | 0.013827 | 0.013827 | 0.0 | 28.36 Comm | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002968 | | | 6.09 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: 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 = 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 : 18873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18873 -455.63671 -455.63671 179.56513 28.86278 64.300157 445.53246 -455.63671 0 18899 -455.63877 -455.63877 -23.38982 -5.5773235 -33.952994 -30.639143 -455.63877 0 Loop time of 0.0454841 on 1 procs for 26 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 = -455.63670621 -455.638765643 -455.638765643 Force two-norm initial, final = 0.579917 0.0609072 Force max component initial, final = 0.548214 0.0417838 Final line search alpha, max atom move = 4.22735e-06 1.76635e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029614 | 0.029614 | 0.029614 | 0.0 | 65.11 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 25.30 Comm | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.002716 | | | 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: 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 = 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 : 18899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18899 -455.57387 -455.57387 176.57685 -32.120438 33.715764 528.13524 -455.57387 0 18900 -455.57395 -455.57395 -275.68501 -396.9658 -351.69066 -78.398554 -455.57395 0 18917 -455.57654 -455.57654 8.9229258 30.65345 -16.756479 12.871806 -455.57654 0 Loop time of 0.042455 on 1 procs for 18 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 = -455.573874853 -455.576537154 -455.576537154 Force two-norm initial, final = 0.679145 0.0593705 Force max component initial, final = 0.649947 0.0377379 Final line search alpha, max atom move = 2.46528e-06 9.30345e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027915 | 0.027915 | 0.027915 | 0.0 | 65.75 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 23.79 Comm | 0.001545 | 0.001545 | 0.001545 | 0.0 | 3.64 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.002849 | | | 6.71 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 = 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 : 18917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18917 -455.50299 -455.50299 228.75965 -25.731727 61.240595 650.77009 -455.50299 0 18961 -455.50828 -455.50828 13.273489 19.493687 -8.5709697 28.897748 -455.50828 0 Loop time of 0.078758 on 1 procs for 44 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 = -455.502989102 -455.508276786 -455.508276786 Force two-norm initial, final = 0.841074 0.0479985 Force max component initial, final = 0.800966 0.0355587 Final line search alpha, max atom move = 3.24222e-06 1.15289e-07 Iterations, force evaluations = 44 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048317 | 0.048317 | 0.048317 | 0.0 | 61.35 Neigh | 0.022234 | 0.022234 | 0.022234 | 0.0 | 28.23 Comm | 0.0030971 | 0.0030971 | 0.0030971 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.005042 | | | 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: 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 = 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 : 18961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18961 -455.4347 -455.4347 242.51958 -32.116205 71.18583 688.48913 -455.4347 0 19000 -455.43851 -455.43851 12.861004 49.227785 -91.463923 80.81915 -455.43851 0 19050 -455.43892 -455.43892 10.865661 10.985481 10.398675 11.212827 -455.43892 0 Loop time of 0.135891 on 1 procs for 89 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 = -455.434702924 -455.438922518 -455.438922518 Force two-norm initial, final = 0.880132 0.0259814 Force max component initial, final = 0.847538 0.0137992 Final line search alpha, max atom move = 1.06609e-05 1.47113e-07 Iterations, force evaluations = 89 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081017 | 0.081017 | 0.081017 | 0.0 | 59.62 Neigh | 0.040989 | 0.040989 | 0.040989 | 0.0 | 30.16 Comm | 0.005425 | 0.005425 | 0.005425 | 0.0 | 3.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.09 Other | | 0.008325 | | | 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: 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 = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19050 -455.36961 -455.36961 247.31304 -13.412425 88.958734 666.39281 -455.36961 0 19100 -455.37339 -455.37339 -19.982641 77.216587 -124.36189 -12.80262 -455.37339 0 19122 -455.37361 -455.37361 18.330326 17.435032 33.526627 4.0293185 -455.37361 0 Loop time of 0.0956731 on 1 procs for 72 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 = -455.369605501 -455.373607892 -455.373607892 Force two-norm initial, final = 0.85671 0.0488194 Force max component initial, final = 0.820492 0.04129 Final line search alpha, max atom move = 3.57014e-06 1.47411e-07 Iterations, force evaluations = 72 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070487 | 0.070487 | 0.070487 | 0.0 | 73.68 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 15.68 Comm | 0.00314 | 0.00314 | 0.00314 | 0.0 | 3.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.10 Other | | 0.006939 | | | 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 = 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 : 19122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -455.31259 -455.31259 246.24747 14.242235 108.7356 615.76457 -455.31259 0 19156 -455.31567 -455.31567 36.138434 37.291405 37.61024 33.513657 -455.31567 0 Loop time of 0.058718 on 1 procs for 34 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 = -455.312585482 -455.315672116 -455.315672116 Force two-norm initial, final = 0.794682 0.0872548 Force max component initial, final = 0.758305 0.0463268 Final line search alpha, max atom move = 8.07353e-07 3.74021e-08 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039315 | 0.039315 | 0.039315 | 0.0 | 66.95 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 23.07 Comm | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.003766 | | | 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 = 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 : 19156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19156 -455.264 -455.264 240.63493 36.99963 107.04619 577.85897 -455.264 0 19200 -455.26803 -455.26803 -12.905237 -21.204527 25.838579 -43.349763 -455.26803 0 19207 -455.26814 -455.26814 9.7133385 -2.2162021 13.497887 17.85833 -455.26814 0 Loop time of 0.0778918 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 = -455.264002342 -455.268135328 -455.268135328 Force two-norm initial, final = 0.752556 0.0367243 Force max component initial, final = 0.711752 0.0219936 Final line search alpha, max atom move = 7.46757e-06 1.64239e-07 Iterations, force evaluations = 51 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047201 | 0.047201 | 0.047201 | 0.0 | 60.60 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 29.84 Comm | 0.002943 | 0.002943 | 0.002943 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.004423 | | | 5.68 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 = 58 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 : 19207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19207 -455.22815 -455.22815 177.8053 -2.6779389 74.756658 461.33718 -455.22815 0 19248 -455.23032 -455.23032 25.772183 20.871777 20.184441 36.26033 -455.23032 0 Loop time of 0.0616791 on 1 procs for 41 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 = -455.228145493 -455.230315878 -455.230315878 Force two-norm initial, final = 0.590864 0.0657367 Force max component initial, final = 0.56835 0.0446657 Final line search alpha, max atom move = 1.70811e-06 7.62939e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042261 | 0.042261 | 0.042261 | 0.0 | 68.52 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 21.44 Comm | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.003968 | | | 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 = 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 : 19248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19248 -455.20139 -455.20139 154.24698 21.524043 69.68621 371.53068 -455.20139 0 19300 -455.203 -455.203 43.977523 19.100346 85.539441 27.292783 -455.203 0 19302 -455.203 -455.203 42.439277 12.116844 91.180221 24.020765 -455.203 0 Loop time of 0.0883491 on 1 procs for 54 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 = -455.201388823 -455.202997262 -455.202997262 Force two-norm initial, final = 0.480043 0.118306 Force max component initial, final = 0.457778 0.11237 Final line search alpha, max atom move = 7.19045e-07 8.07994e-08 Iterations, force evaluations = 54 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055369 | 0.055369 | 0.055369 | 0.0 | 62.67 Neigh | 0.024237 | 0.024237 | 0.024237 | 0.0 | 27.43 Comm | 0.0032527 | 0.0032527 | 0.0032527 | 0.0 | 3.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.08 Other | | 0.005403 | | | 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 = 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 : 19302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19302 -455.185 -455.185 128.22535 16.369843 125.66139 242.6448 -455.185 0 19327 -455.18548 -455.18548 16.605416 28.53148 -9.7110867 30.995856 -455.18548 0 Loop time of 0.0511019 on 1 procs for 25 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 = -455.184995999 -455.185478474 -455.185478474 Force two-norm initial, final = 0.345459 0.0572486 Force max component initial, final = 0.299006 0.0381953 Final line search alpha, max atom move = 1.96409e-06 7.50189e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032597 | 0.032597 | 0.032597 | 0.0 | 63.79 Neigh | 0.013179 | 0.013179 | 0.013179 | 0.0 | 25.79 Comm | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.11 Other | | 0.003355 | | | 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: 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 : 19327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19327 -455.17842 -455.17842 54.638303 34.839772 5.5800622 123.49507 -455.17842 0 19328 -455.17842 -455.17842 54.638303 34.839772 5.5800622 123.49507 -455.17842 0 Loop time of 0.0143151 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 = -455.178421399 -455.178421399 -455.178421399 Force two-norm initial, final = 0.160598 0.160598 Force max component initial, final = 0.152195 0.152195 Final line search alpha, max atom move = 2.50645e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01213 | 0.01213 | 0.01213 | 0.0 | 84.73 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.99 Comm | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001058 | | | 7.39 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19328 -455.18219 -455.18219 42.704852 41.237326 -0.44991086 87.327142 -455.18219 0 19329 -455.18219 -455.18219 42.704852 41.237326 -0.44991086 87.327142 -455.18219 0 Loop time of 0.0159869 on 1 procs for 1 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 = -455.182192407 -455.182192407 -455.182192407 Force two-norm initial, final = 0.120812 0.120812 Force max component initial, final = 0.107622 0.107622 Final line search alpha, max atom move = 7.08906e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013461 | 0.013461 | 0.013461 | 0.0 | 84.20 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 4.62 Comm | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.18 Other | | 0.0013 | | | 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: 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 : 19329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19329 -455.19644 -455.19644 -17.921641 47.322235 -27.219959 -73.867199 -455.19644 0 19349 -455.19659 -455.19659 4.4307979 -0.65075204 0.12539057 13.817755 -455.19659 0 Loop time of 0.042011 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 = -455.196444467 -455.196587742 -455.196587742 Force two-norm initial, final = 0.121976 0.0227583 Force max component initial, final = 0.091034 0.0170296 Final line search alpha, max atom move = 1.52588e-05 2.59851e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027102 | 0.027102 | 0.027102 | 0.0 | 64.51 Neigh | 0.010631 | 0.010631 | 0.010631 | 0.0 | 25.30 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002694 | | | 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: 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 = 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 : 19349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19349 -455.22055 -455.22055 -99.779411 4.9742804 -43.813411 -260.4991 -455.22055 0 19361 -455.22097 -455.22097 32.966559 -7.5710114 70.52532 35.945368 -455.22097 0 Loop time of 0.0281849 on 1 procs for 12 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 = -455.220553002 -455.220965097 -455.220965097 Force two-norm initial, final = 0.335201 0.104126 Force max component initial, final = 0.321029 0.0869076 Final line search alpha, max atom move = 5.8387e-07 5.07428e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020273 | 0.020273 | 0.020273 | 0.0 | 71.93 Neigh | 0.0050368 | 0.0050368 | 0.0050368 | 0.0 | 17.87 Comm | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001847 | | | 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: 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 : 19361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19361 -455.25342 -455.25342 -108.14643 -4.3243294 14.146084 -334.26104 -455.25342 0 19377 -455.25518 -455.25518 12.786528 6.2878771 3.7971716 28.274536 -455.25518 0 Loop time of 0.030632 on 1 procs for 16 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 = -455.253423488 -455.255184861 -455.255184861 Force two-norm initial, final = 0.436148 0.0510677 Force max component initial, final = 0.411889 0.0348449 Final line search alpha, max atom move = 3.36138e-06 1.17127e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02166 | 0.02166 | 0.02166 | 0.0 | 70.71 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 19.18 Comm | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.001991 | | | 6.50 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: 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 : 19377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19377 -455.29684 -455.29684 -163.16054 5.4114477 -61.413359 -433.47971 -455.29684 0 19400 -455.2986 -455.2986 -33.963553 8.0308288 28.768017 -138.68951 -455.2986 0 19413 -455.29895 -455.29895 19.117264 4.5771331 10.002043 42.772615 -455.29895 0 Loop time of 0.054136 on 1 procs for 36 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 = -455.296839613 -455.298954563 -455.298954563 Force two-norm initial, final = 0.555437 0.0614713 Force max component initial, final = 0.534078 0.052707 Final line search alpha, max atom move = 2.6395e-06 1.39121e-07 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03709 | 0.03709 | 0.03709 | 0.0 | 68.51 Neigh | 0.011508 | 0.011508 | 0.011508 | 0.0 | 21.26 Comm | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003534 | | | 6.53 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: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 19413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19413 -455.34888 -455.34888 -186.26007 -3.0421849 -61.102187 -494.63584 -455.34888 0 19443 -455.35154 -455.35154 43.627476 53.664648 7.2676817 69.950098 -455.35154 0 Loop time of 0.0494471 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 = -455.348876045 -455.351536176 -455.351536176 Force two-norm initial, final = 0.634541 0.1144 Force max component initial, final = 0.609325 0.0861855 Final line search alpha, max atom move = 8.42878e-07 7.26438e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03438 | 0.03438 | 0.03438 | 0.0 | 69.53 Neigh | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 20.07 Comm | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.11 Other | | 0.003343 | | | 6.76 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: 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 = 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 : 19443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19443 -455.40803 -455.40803 -177.80591 48.743446 -66.629178 -515.53201 -455.40803 0 19488 -455.41297 -455.41297 5.3407595 9.5443078 -9.4306474 15.908618 -455.41297 0 Loop time of 0.0639939 on 1 procs for 45 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.408026765 -455.41296932 -455.41296932 Force two-norm initial, final = 0.674477 0.037293 Force max component initial, final = 0.634944 0.0195972 Final line search alpha, max atom move = 5.30038e-06 1.03873e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042399 | 0.042399 | 0.042399 | 0.0 | 66.26 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 23.92 Comm | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.003878 | | | 6.06 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: 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 = 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 : 19488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19488 -455.47526 -455.47526 -219.6655 26.80481 -84.599573 -601.20174 -455.47526 0 19500 -455.47799 -455.47799 -36.545659 -63.564798 4.3852491 -50.457427 -455.47799 0 19552 -455.48039 -455.48039 30.794274 9.1588296 33.761172 49.462822 -455.48039 0 Loop time of 0.084985 on 1 procs for 64 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.475257763 -455.480387003 -455.480387003 Force two-norm initial, final = 0.776613 0.076824 Force max component initial, final = 0.740321 0.0609226 Final line search alpha, max atom move = 1.78685e-06 1.08859e-07 Iterations, force evaluations = 64 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059814 | 0.059814 | 0.059814 | 0.0 | 70.38 Neigh | 0.016097 | 0.016097 | 0.016097 | 0.0 | 18.94 Comm | 0.0030379 | 0.0030379 | 0.0030379 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.09 Other | | 0.005939 | | | 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: 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 = 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 : 19552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19552 -455.54477 -455.54477 -189.64 43.548665 -41.162096 -571.30656 -455.54477 0 19588 -455.54818 -455.54818 32.020555 19.181331 57.666907 19.213428 -455.54818 0 Loop time of 0.0663941 on 1 procs for 36 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 = -455.544766605 -455.548182046 -455.548182046 Force two-norm initial, final = 0.734044 0.0831731 Force max component initial, final = 0.703353 0.0709833 Final line search alpha, max atom move = 1.07481e-06 7.62939e-08 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045741 | 0.045741 | 0.045741 | 0.0 | 68.89 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 20.12 Comm | 0.0024304 | 0.0024304 | 0.0024304 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.09 Other | | 0.004804 | | | 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: 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 = 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 : 19588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19588 -455.60836 -455.60836 -178.91169 39.059426 -11.821738 -563.97277 -455.60836 0 19600 -455.61122 -455.61122 22.241453 114.29537 304.06436 -351.63536 -455.61122 0 19604 -455.61143 -455.61143 48.593502 40.911467 28.200753 76.668286 -455.61143 0 Loop time of 0.039547 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 = -455.608358438 -455.611434087 -455.611434087 Force two-norm initial, final = 0.719573 0.121485 Force max component initial, final = 0.694196 0.0944012 Final line search alpha, max atom move = 8.08189e-07 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02823 | 0.02823 | 0.02823 | 0.0 | 71.38 Neigh | 0.0069268 | 0.0069268 | 0.0069268 | 0.0 | 17.52 Comm | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 3.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.002983 | | | 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: 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 = 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 : 19604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19604 -455.66266 -455.66266 -145.29779 24.523263 -27.809942 -432.6067 -455.66266 0 19676 -455.66799 -455.66799 6.0940962 -0.97314265 3.3155811 15.93985 -455.66799 0 Loop time of 0.111962 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.662660145 -455.66798632 -455.66798632 Force two-norm initial, final = 0.556581 0.0313984 Force max component initial, final = 0.532402 0.0196213 Final line search alpha, max atom move = 7.62939e-06 1.49699e-07 Iterations, force evaluations = 72 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072804 | 0.072804 | 0.072804 | 0.0 | 65.03 Neigh | 0.027044 | 0.027044 | 0.027044 | 0.0 | 24.15 Comm | 0.0041497 | 0.0041497 | 0.0041497 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.08 Other | | 0.007871 | | | 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: 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 = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19676 -455.70645 -455.70645 -153.78585 -52.55121 -26.28743 -382.51891 -455.70645 0 19700 -455.70796 -455.70796 -61.386859 -6.1339906 -62.28008 -115.74651 -455.70796 0 19731 -455.70855 -455.70855 11.281141 15.354102 15.664636 2.8246854 -455.70855 0 Loop time of 0.087323 on 1 procs for 55 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 = -455.70645045 -455.708551687 -455.708551687 Force two-norm initial, final = 0.495394 0.0373559 Force max component initial, final = 0.470697 0.0192724 Final line search alpha, max atom move = 7.30913e-06 1.40865e-07 Iterations, force evaluations = 55 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056693 | 0.056693 | 0.056693 | 0.0 | 64.92 Neigh | 0.021206 | 0.021206 | 0.021206 | 0.0 | 24.28 Comm | 0.0032923 | 0.0032923 | 0.0032923 | 0.0 | 3.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.09 Other | | 0.006035 | | | 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: 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 = 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 : 19731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19731 -455.72931 -455.72931 -87.905291 -56.06245 26.642921 -234.29634 -455.72931 0 19745 -455.7296 -455.7296 -3.2434324 -11.733029 -11.281071 13.283803 -455.7296 0 Loop time of 0.030453 on 1 procs for 14 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 = -455.729314125 -455.7295983 -455.7295983 Force two-norm initial, final = 0.304283 0.0348436 Force max component initial, final = 0.28827 0.0163464 Final line search alpha, max atom move = 9.33467e-06 1.52588e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021175 | 0.021175 | 0.021175 | 0.0 | 69.53 Neigh | 0.0060556 | 0.0060556 | 0.0060556 | 0.0 | 19.89 Comm | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002138 | | | 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: 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 : 19745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19745 -455.72943 -455.72943 -24.183684 -87.980541 45.276079 -29.846589 -455.72943 0 19748 -455.72944 -455.72944 18.76294 6.4796501 30.641892 19.167278 -455.72944 0 Loop time of 0.0153282 on 1 procs for 3 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 = -455.729426554 -455.729435485 -455.729435485 Force two-norm initial, final = 0.130195 0.0530251 Force max component initial, final = 0.108242 0.0376947 Final line search alpha, max atom move = 4.04799e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01359 | 0.01359 | 0.01359 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001299 | | | 8.48 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19748 -455.70911 -455.70911 71.978551 -73.438189 126.85786 162.51598 -455.70911 0 19758 -455.70931 -455.70931 -12.687756 -7.9978991 -21.559553 -8.5058153 -455.70931 0 Loop time of 0.0277212 on 1 procs for 10 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 = -455.709110174 -455.709307323 -455.709307323 Force two-norm initial, final = 0.274373 0.0332608 Force max component initial, final = 0.199938 0.0265217 Final line search alpha, max atom move = 9.79218e-06 2.59705e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019001 | 0.019001 | 0.019001 | 0.0 | 68.54 Neigh | 0.0058184 | 0.0058184 | 0.0058184 | 0.0 | 20.99 Comm | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.00191 | | | 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 = 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 : 19758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19758 -455.67184 -455.67184 100.23548 -95.215025 100.52713 295.39432 -455.67184 0 19779 -455.67271 -455.67271 16.3598 31.453559 10.720363 6.9054786 -455.67271 0 Loop time of 0.046206 on 1 procs for 21 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 = -455.671844276 -455.672712703 -455.672712703 Force two-norm initial, final = 0.415824 0.0451097 Force max component initial, final = 0.363433 0.038711 Final line search alpha, max atom move = 3.94172e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031774 | 0.031774 | 0.031774 | 0.0 | 68.77 Neigh | 0.0091822 | 0.0091822 | 0.0091822 | 0.0 | 19.87 Comm | 0.001662 | 0.001662 | 0.001662 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.003544 | | | 7.67 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: 15624 ave 15624 max 15624 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 : 19779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19779 -455.6232 -455.6232 172.45718 -54.377542 142.23984 429.50924 -455.6232 0 19797 -455.62501 -455.62501 -40.875933 -42.998027 -21.02938 -58.600393 -455.62501 0 Loop time of 0.032706 on 1 procs for 18 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 = -455.623198291 -455.625005132 -455.625005132 Force two-norm initial, final = 0.582491 0.0985674 Force max component initial, final = 0.528471 0.0720886 Final line search alpha, max atom move = 1.13613e-06 8.19017e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022261 | 0.022261 | 0.022261 | 0.0 | 68.07 Neigh | 0.0069692 | 0.0069692 | 0.0069692 | 0.0 | 21.31 Comm | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002204 | | | 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: 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 : 19797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19797 -455.58683 -455.58683 111.86586 21.217289 -22.973168 337.35345 -455.58683 0 19800 -455.58693 -455.58693 121.13879 128.53623 128.37942 106.50073 -455.58693 0 19827 -455.58874 -455.58874 8.4902541 -12.281306 -0.85569609 38.607765 -455.58874 0 Loop time of 0.048183 on 1 procs for 30 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 = -455.586831288 -455.588739426 -455.588739426 Force two-norm initial, final = 0.44229 0.0569923 Force max component initial, final = 0.415143 0.0475042 Final line search alpha, max atom move = 2.88977e-06 1.37276e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031044 | 0.031044 | 0.031044 | 0.0 | 64.43 Neigh | 0.012221 | 0.012221 | 0.012221 | 0.0 | 25.36 Comm | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 3.72 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003065 | | | 6.36 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: 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 = 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 : 19827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19827 -455.52906 -455.52906 205.97555 -71.180813 113.68575 575.42173 -455.52906 0 19858 -455.53221 -455.53221 34.326745 -0.36592862 68.976625 34.369539 -455.53221 0 Loop time of 0.0587029 on 1 procs for 31 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 = -455.529061774 -455.532212338 -455.532212338 Force two-norm initial, final = 0.749067 0.100644 Force max component initial, final = 0.708167 0.084905 Final line search alpha, max atom move = 7.33411e-07 6.22703e-08 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038118 | 0.038118 | 0.038118 | 0.0 | 64.93 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 24.84 Comm | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.003852 | | | 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: 15624 ave 15624 max 15624 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 : 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 -455.47482 -455.47482 238.0586 -33.81623 169.55815 578.43387 -455.47482 0 19900 -455.47763 -455.47763 -15.341381 -28.794824 55.141463 -72.370781 -455.47763 0 19915 -455.47801 -455.47801 37.556469 42.474057 24.598288 45.59706 -455.47801 0 Loop time of 0.075608 on 1 procs for 57 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 = -455.474823185 -455.478005937 -455.478005937 Force two-norm initial, final = 0.763437 0.0838645 Force max component initial, final = 0.711973 0.0561125 Final line search alpha, max atom move = 1.59847e-06 8.96939e-08 Iterations, force evaluations = 57 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050342 | 0.050342 | 0.050342 | 0.0 | 66.58 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 23.19 Comm | 0.0027413 | 0.0027413 | 0.0027413 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.08 Other | | 0.004911 | | | 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: 15624 ave 15624 max 15624 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 : 19915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19915 -455.42646 -455.42646 227.4919 18.792335 107.57813 556.10523 -455.42646 0 19971 -455.42874 -455.42874 48.071834 31.505487 60.775612 51.934402 -455.42874 0 Loop time of 0.081645 on 1 procs for 56 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 = -455.426460455 -455.428743107 -455.428743107 Force two-norm initial, final = 0.717391 0.106583 Force max component initial, final = 0.684599 0.0748358 Final line search alpha, max atom move = 7.17913e-07 5.37256e-08 Iterations, force evaluations = 56 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0549 | 0.0549 | 0.0549 | 0.0 | 67.24 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 22.51 Comm | 0.0028837 | 0.0028837 | 0.0028837 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.10 Other | | 0.005399 | | | 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: 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 : 19971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19971 -455.38486 -455.38486 209.50168 4.4276159 124.9356 499.14182 -455.38486 0 20000 -455.38667 -455.38667 -42.36131 43.084907 -92.067847 -78.100991 -455.38667 0 20054 -455.387 -455.387 9.6351452 18.052144 20.049572 -9.1962801 -455.387 0 Loop time of 0.105979 on 1 procs for 83 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 = -455.384857032 -455.387002827 -455.387002827 Force two-norm initial, final = 0.649776 0.0384102 Force max component initial, final = 0.614564 0.0246906 Final line search alpha, max atom move = 6.18e-06 1.52588e-07 Iterations, force evaluations = 83 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075168 | 0.075168 | 0.075168 | 0.0 | 70.93 Neigh | 0.019777 | 0.019777 | 0.019777 | 0.0 | 18.66 Comm | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 3.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.09 Other | | 0.007293 | | | 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 = 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 : 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 -455.35246 -455.35246 135.23604 -10.777428 66.163114 350.32243 -455.35246 0 20078 -455.35361 -455.35361 9.350547 16.493685 8.6945387 2.8634171 -455.35361 0 Loop time of 0.0415189 on 1 procs for 24 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 = -455.352463249 -455.353613675 -455.353613675 Force two-norm initial, final = 0.454738 0.0419576 Force max component initial, final = 0.4314 0.0203152 Final line search alpha, max atom move = 4.46143e-06 9.06348e-08 Iterations, force evaluations = 24 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029396 | 0.029396 | 0.029396 | 0.0 | 70.80 Neigh | 0.0078149 | 0.0078149 | 0.0078149 | 0.0 | 18.82 Comm | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002865 | | | 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 = 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 : 20078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20078 -455.32955 -455.32955 97.159652 -7.462766 38.635919 260.3058 -455.32955 0 20100 -455.33016 -455.33016 -112.51257 -259.02106 -102.35681 23.840161 -455.33016 0 20120 -455.33044 -455.33044 14.542908 13.10603 13.216721 17.305974 -455.33044 0 Loop time of 0.0603359 on 1 procs for 42 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 = -455.329546374 -455.330435293 -455.330435293 Force two-norm initial, final = 0.330847 0.0353063 Force max component initial, final = 0.320587 0.0213116 Final line search alpha, max atom move = 7.15985e-06 1.52588e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040735 | 0.040735 | 0.040735 | 0.0 | 67.51 Neigh | 0.013431 | 0.013431 | 0.013431 | 0.0 | 22.26 Comm | 0.0021656 | 0.0021656 | 0.0021656 | 0.0 | 3.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.003939 | | | 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: 15624 ave 15624 max 15624 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 : 20120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20120 -455.31755 -455.31755 65.32737 1.3035975 29.603457 165.07506 -455.31755 0 20153 -455.31794 -455.31794 12.245592 13.435059 -1.5628283 24.864545 -455.31794 0 Loop time of 0.0502501 on 1 procs for 33 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 = -455.317553054 -455.317943156 -455.317943156 Force two-norm initial, final = 0.211332 0.0381026 Force max component initial, final = 0.203318 0.0306235 Final line search alpha, max atom move = 6.1938e-06 1.89676e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033224 | 0.033224 | 0.033224 | 0.0 | 66.12 Neigh | 0.011774 | 0.011774 | 0.011774 | 0.0 | 23.43 Comm | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003312 | | | 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: 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 = 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 : 20153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20153 -455.31672 -455.31672 27.542676 18.862658 3.2045071 60.560864 -455.31672 0 20154 -455.31672 -455.31672 27.542676 18.862658 3.2045071 60.560864 -455.31672 0 Loop time of 0.0150762 on 1 procs for 1 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 = -455.31671856 -455.31671856 -455.31671856 Force two-norm initial, final = 0.0802805 0.0802805 Force max component initial, final = 0.0745944 0.0745944 Final line search alpha, max atom move = 1.02278e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012414 | 0.012414 | 0.012414 | 0.0 | 82.34 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 7.09 Comm | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001124 | | | 7.45 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: 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 : 20154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20154 -455.32702 -455.32702 7.0481461 41.180861 -3.6780877 -16.358335 -455.32702 0 20173 -455.32711 -455.32711 2.0636904 -7.0741435 6.1211196 7.144095 -455.32711 0 Loop time of 0.0397968 on 1 procs for 19 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 = -455.327020073 -455.327111593 -455.327111593 Force two-norm initial, final = 0.0598236 0.0250732 Force max component initial, final = 0.0507236 0.00879984 Final line search alpha, max atom move = 1.52588e-05 1.34275e-07 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028832 | 0.028832 | 0.028832 | 0.0 | 72.45 Neigh | 0.0068507 | 0.0068507 | 0.0068507 | 0.0 | 17.21 Comm | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.11 Other | | 0.002763 | | | 6.94 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20173 -455.34795 -455.34795 -54.767949 26.12284 -13.112202 -177.31449 -455.34795 0 20189 -455.3483 -455.3483 17.905165 20.011149 39.803343 -6.0989989 -455.3483 0 Loop time of 0.0415039 on 1 procs for 16 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 = -455.347950228 -455.348302371 -455.348302371 Force two-norm initial, final = 0.233435 0.0580998 Force max component initial, final = 0.218403 0.0490243 Final line search alpha, max atom move = 3.1125e-06 1.52588e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030868 | 0.030868 | 0.030868 | 0.0 | 74.37 Neigh | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 14.12 Comm | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.11 Other | | 0.003294 | | | 7.94 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20189 -455.37836 -455.37836 -75.92023 55.496558 6.2810219 -289.53827 -455.37836 0 20198 -455.37903 -455.37903 0.097285935 -23.685146 -14.847693 38.824697 -455.37903 0 Loop time of 0.0276921 on 1 procs for 9 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 = -455.378358476 -455.379034582 -455.379034582 Force two-norm initial, final = 0.377143 0.0716823 Force max component initial, final = 0.35661 0.047829 Final line search alpha, max atom move = 1.66937e-06 7.98441e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019277 | 0.019277 | 0.019277 | 0.0 | 69.61 Neigh | 0.0056274 | 0.0056274 | 0.0056274 | 0.0 | 20.32 Comm | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.001769 | | | 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: 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 = 15 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20198 -455.41643 -455.41643 -129.32132 5.6371902 -64.213316 -329.38785 -455.41643 0 20200 -455.41653 -455.41653 -48.189504 -80.960618 -76.3867 12.778806 -455.41653 0 20231 -455.41857 -455.41857 19.987613 7.6683072 12.086973 40.20756 -455.41857 0 Loop time of 0.060668 on 1 procs for 33 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 = -455.416434264 -455.418572021 -455.418572021 Force two-norm initial, final = 0.439589 0.0581899 Force max component initial, final = 0.405664 0.0495226 Final line search alpha, max atom move = 3.17076e-06 1.57025e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037632 | 0.037632 | 0.037632 | 0.0 | 62.03 Neigh | 0.017026 | 0.017026 | 0.017026 | 0.0 | 28.06 Comm | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 3.83 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.003624 | | | 5.97 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: 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 = 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 : 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 -455.46328 -455.46328 -142.57163 29.795211 -54.634307 -402.87581 -455.46328 0 20261 -455.46505 -455.46505 4.4577689 -6.6228368 -2.9250248 22.921168 -455.46505 0 Loop time of 0.058712 on 1 procs for 30 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 = -455.463277452 -455.465051903 -455.465051903 Force two-norm initial, final = 0.520717 0.0425409 Force max component initial, final = 0.496101 0.02823 Final line search alpha, max atom move = 3.56456e-06 1.00628e-07 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038505 | 0.038505 | 0.038505 | 0.0 | 65.58 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 23.85 Comm | 0.0022197 | 0.0022197 | 0.0022197 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003939 | | | 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: 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 = 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 : 20261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20261 -455.51468 -455.51468 -180.16571 10.971494 -85.603731 -465.86489 -455.51468 0 20300 -455.51699 -455.51699 45.678803 -5.6193982 136.09079 6.5650174 -455.51699 0 20313 -455.51702 -455.51702 9.1633291 10.590859 10.663544 6.2355837 -455.51702 0 Loop time of 0.0857291 on 1 procs for 52 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 = -455.514676189 -455.517017212 -455.517017212 Force two-norm initial, final = 0.605465 0.0348083 Force max component initial, final = 0.573594 0.0131272 Final line search alpha, max atom move = 5.8119e-06 7.62939e-08 Iterations, force evaluations = 52 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057694 | 0.057694 | 0.057694 | 0.0 | 67.30 Neigh | 0.019111 | 0.019111 | 0.019111 | 0.0 | 22.29 Comm | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 3.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.10 Other | | 0.005711 | | | 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 = 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 : 20313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20313 -455.56866 -455.56866 -179.94026 38.569326 -83.918018 -494.47208 -455.56866 0 20346 -455.57167 -455.57167 23.341882 39.230959 25.204727 5.5899591 -455.57167 0 Loop time of 0.054404 on 1 procs for 33 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 = -455.56866377 -455.57166869 -455.57166869 Force two-norm initial, final = 0.645707 0.0668526 Force max component initial, final = 0.608725 0.0482794 Final line search alpha, max atom move = 1.60584e-06 7.75289e-08 Iterations, force evaluations = 33 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03595 | 0.03595 | 0.03595 | 0.0 | 66.08 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 23.72 Comm | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003526 | | | 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: 15600 ave 15600 max 15600 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 : 20346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20346 -455.62188 -455.62188 -154.63883 86.596832 -77.670154 -472.84318 -455.62188 0 20398 -455.62577 -455.62577 41.336066 38.562639 43.618286 41.827274 -455.62577 0 Loop time of 0.0658889 on 1 procs for 52 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 = -455.621884775 -455.625768692 -455.625768692 Force two-norm initial, final = 0.624646 0.0945869 Force max component initial, final = 0.582005 0.0536821 Final line search alpha, max atom move = 6.94121e-07 3.72619e-08 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047764 | 0.047764 | 0.047764 | 0.0 | 72.49 Neigh | 0.011333 | 0.011333 | 0.011333 | 0.0 | 17.20 Comm | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.10 Other | | 0.004544 | | | 6.90 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: 15600 ave 15600 max 15600 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 = 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 : 20398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20398 -455.67014 -455.67014 -115.95714 93.5612 -60.817035 -380.61558 -455.67014 0 20400 -455.67026 -455.67026 -60.63325 -81.417572 -90.337476 -10.144702 -455.67026 0 20438 -455.67283 -455.67283 11.497366 21.369328 14.168715 -1.0459448 -455.67283 0 Loop time of 0.063571 on 1 procs for 40 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 = -455.670142411 -455.672826246 -455.672826246 Force two-norm initial, final = 0.512974 0.062141 Force max component initial, final = 0.468413 0.0262897 Final line search alpha, max atom move = 2.90205e-06 7.62939e-08 Iterations, force evaluations = 40 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042002 | 0.042002 | 0.042002 | 0.0 | 66.07 Neigh | 0.015276 | 0.015276 | 0.015276 | 0.0 | 24.03 Comm | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 3.66 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.003905 | | | 6.14 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 = 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 : 20438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20438 -455.70586 -455.70586 -113.44245 65.13423 -79.557045 -325.90452 -455.70586 0 20468 -455.70739 -455.70739 74.750152 78.501416 54.776865 90.972173 -455.70739 0 Loop time of 0.058794 on 1 procs for 30 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 = -455.705855906 -455.707389919 -455.707389919 Force two-norm initial, final = 0.444071 0.166468 Force max component initial, final = 0.40104 0.111963 Final line search alpha, max atom move = 2.4809e-07 2.7777e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037923 | 0.037923 | 0.037923 | 0.0 | 64.50 Neigh | 0.014874 | 0.014874 | 0.014874 | 0.0 | 25.30 Comm | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.003814 | | | 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: 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 = 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 : 20468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20468 -455.72385 -455.72385 4.5180751 110.55077 -10.567214 -86.429329 -455.72385 0 20493 -455.72461 -455.72461 26.180116 36.913153 17.777544 23.849651 -455.72461 0 Loop time of 0.0567338 on 1 procs for 25 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 = -455.723854076 -455.724609501 -455.724609501 Force two-norm initial, final = 0.191685 0.0619245 Force max component initial, final = 0.13602 0.0454098 Final line search alpha, max atom move = 1.68012e-06 7.62939e-08 Iterations, force evaluations = 25 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039528 | 0.039528 | 0.039528 | 0.0 | 69.67 Neigh | 0.011311 | 0.011311 | 0.011311 | 0.0 | 19.94 Comm | 0.001977 | 0.001977 | 0.001977 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003869 | | | 6.82 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 = 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 : 20493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20493 -455.72106 -455.72106 27.855096 64.045465 -7.3364026 26.856224 -455.72106 0 20494 -455.72106 -455.72106 27.855096 64.045465 -7.3364026 26.856224 -455.72106 0 Loop time of 0.0172329 on 1 procs for 1 steps with 116 atoms 116.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.721058763 -455.721058763 -455.721058763 Force two-norm initial, final = 0.0893631 0.0893631 Force max component initial, final = 0.0787984 0.0787984 Final line search alpha, max atom move = 9.68217e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015227 | 0.015227 | 0.015227 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001508 | | | 8.75 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: 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 : 20494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20494 -455.69631 -455.69631 105.9913 83.344586 11.904839 222.72448 -455.69631 0 20500 -455.69666 -455.69666 -317.30842 -460.51832 -466.25101 -25.155924 -455.69666 0 20517 -455.69693 -455.69693 3.9864946 5.5371731 -2.0979295 8.5202402 -455.69693 0 Loop time of 0.0518951 on 1 procs for 23 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.696308657 -455.696927044 -455.696927044 Force two-norm initial, final = 0.306412 0.0251592 Force max component initial, final = 0.274029 0.0104822 Final line search alpha, max atom move = 1.45568e-05 1.52588e-07 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031476 | 0.031476 | 0.031476 | 0.0 | 60.65 Neigh | 0.015262 | 0.015262 | 0.015262 | 0.0 | 29.41 Comm | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 3.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.00314 | | | 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 = 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 : 20517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20517 -455.65341 -455.65341 142.59854 1.7879119 52.888048 373.11967 -455.65341 0 20530 -455.65437 -455.65437 15.347718 -5.9631697 5.6689244 46.337399 -455.65437 0 Loop time of 0.0371339 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 = -455.653408732 -455.654371582 -455.654371582 Force two-norm initial, final = 0.479246 0.0750029 Force max component initial, final = 0.459101 0.0570073 Final line search alpha, max atom move = 1.33832e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026738 | 0.026738 | 0.026738 | 0.0 | 72.00 Neigh | 0.0063355 | 0.0063355 | 0.0063355 | 0.0 | 17.06 Comm | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002744 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20530 -455.5962 -455.5962 193.00392 -43.926972 82.677832 540.2609 -455.5962 0 20557 -455.59858 -455.59858 55.1407 53.11241 58.608259 53.701432 -455.59858 0 Loop time of 0.051255 on 1 procs for 27 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 = -455.596199925 -455.598580657 -455.598580657 Force two-norm initial, final = 0.692276 0.122762 Force max component initial, final = 0.664821 0.0721295 Final line search alpha, max atom move = 7.48065e-07 5.39576e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033304 | 0.033304 | 0.033304 | 0.0 | 64.98 Neigh | 0.012731 | 0.012731 | 0.012731 | 0.0 | 24.84 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003299 | | | 6.44 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: 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 = 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 : 20557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20557 -455.53063 -455.53063 259.59284 -8.723593 147.56934 639.93278 -455.53063 0 20600 -455.53483 -455.53483 37.372937 -56.272334 132.01262 36.378527 -455.53483 0 20614 -455.53488 -455.53488 0.27084482 -3.157164 2.6502583 1.3194402 -455.53488 0 Loop time of 0.087388 on 1 procs for 57 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 = -455.530631047 -455.534883251 -455.534883251 Force two-norm initial, final = 0.840908 0.0132002 Force max component initial, final = 0.787553 0.00388723 Final line search alpha, max atom move = 6.10352e-05 2.37258e-07 Iterations, force evaluations = 57 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055925 | 0.055925 | 0.055925 | 0.0 | 64.00 Neigh | 0.022624 | 0.022624 | 0.022624 | 0.0 | 25.89 Comm | 0.0032327 | 0.0032327 | 0.0032327 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.07 Other | | 0.005531 | | | 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: 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 = 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 : 20614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20614 -455.46504 -455.46504 218.71778 -58.911568 91.326745 623.73815 -455.46504 0 20652 -455.46861 -455.46861 3.679062 29.724906 -23.307231 4.6195118 -455.46861 0 Loop time of 0.0609448 on 1 procs for 38 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 = -455.465042703 -455.468608674 -455.468608674 Force two-norm initial, final = 0.807475 0.0512414 Force max component initial, final = 0.767772 0.0366063 Final line search alpha, max atom move = 2.53106e-06 9.26527e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040735 | 0.040735 | 0.040735 | 0.0 | 66.84 Neigh | 0.013917 | 0.013917 | 0.013917 | 0.0 | 22.84 Comm | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.004018 | | | 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: 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 = 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 : 20652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20652 -455.40145 -455.40145 230.75014 -0.79277088 60.979871 632.06332 -455.40145 0 20700 -455.40561 -455.40561 -70.334378 -275.47225 71.270901 -6.8017861 -455.40561 0 20784 -455.4064 -455.4064 9.6670004 -12.287564 26.070454 15.218111 -455.4064 0 Loop time of 0.168073 on 1 procs for 132 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 = -455.401451478 -455.406400688 -455.406400688 Force two-norm initial, final = 0.809482 0.0404378 Force max component initial, final = 0.778153 0.0321051 Final line search alpha, max atom move = 4.03834e-06 1.29651e-07 Iterations, force evaluations = 132 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11651 | 0.11651 | 0.11651 | 0.0 | 69.32 Neigh | 0.03415 | 0.03415 | 0.03415 | 0.0 | 20.32 Comm | 0.0057559 | 0.0057559 | 0.0057559 | 0.0 | 3.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.09 Other | | 0.01149 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 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 -455.34761 -455.34761 226.58572 -20.552957 101.93117 598.37893 -455.34761 0 20800 -455.35007 -455.35007 -14.816393 -3.8856754 -19.919457 -20.644047 -455.35007 0 20825 -455.35028 -455.35028 9.7508087 4.1151178 21.231926 3.9053826 -455.35028 0 Loop time of 0.07039 on 1 procs for 41 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 = -455.347607939 -455.350279716 -455.350279716 Force two-norm initial, final = 0.771605 0.0374032 Force max component initial, final = 0.736824 0.0261502 Final line search alpha, max atom move = 4.6968e-06 1.22823e-07 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046534 | 0.046534 | 0.046534 | 0.0 | 66.11 Neigh | 0.016555 | 0.016555 | 0.016555 | 0.0 | 23.52 Comm | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 3.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.00475 | | | 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: 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 = 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 : 20825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20825 -455.30075 -455.30075 201.19151 -2.050279 87.326374 518.29844 -455.30075 0 20895 -455.30305 -455.30305 6.7065089 0.28192351 13.00837 6.829233 -455.30305 0 Loop time of 0.099674 on 1 procs for 70 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.300753246 -455.303054672 -455.303054672 Force two-norm initial, final = 0.663503 0.0287451 Force max component initial, final = 0.638336 0.0160244 Final line search alpha, max atom move = 7.62939e-06 1.22257e-07 Iterations, force evaluations = 70 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062959 | 0.062959 | 0.062959 | 0.0 | 63.16 Neigh | 0.026883 | 0.026883 | 0.026883 | 0.0 | 26.97 Comm | 0.003644 | 0.003644 | 0.003644 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.08 Other | | 0.006112 | | | 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: 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 : 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 -455.26349 -455.26349 165.43335 -7.1312825 69.814245 433.61708 -455.26349 0 20900 -455.26385 -455.26385 370.52947 212.72807 155.1207 743.73963 -455.26385 0 20932 -455.26506 -455.26506 -11.59272 -11.73846 0.36489069 -23.404592 -455.26506 0 Loop time of 0.0631602 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 = -455.263487232 -455.265057538 -455.265057538 Force two-norm initial, final = 0.559117 0.0352808 Force max component initial, final = 0.534132 0.0288258 Final line search alpha, max atom move = 6.4649e-06 1.86356e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042346 | 0.042346 | 0.042346 | 0.0 | 67.05 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 22.55 Comm | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.004274 | | | 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 = 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 : 20932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20932 -455.23607 -455.23607 109.61915 -17.572325 45.855602 300.57418 -455.23607 0 20960 -455.23686 -455.23686 25.641651 57.65213 -10.367276 29.640098 -455.23686 0 Loop time of 0.0488441 on 1 procs for 28 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 = -455.236070108 -455.23685722 -455.23685722 Force two-norm initial, final = 0.387734 0.0847539 Force max component initial, final = 0.370307 0.0710434 Final line search alpha, max atom move = 2.49492e-06 1.77247e-07 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032801 | 0.032801 | 0.032801 | 0.0 | 67.15 Neigh | 0.011284 | 0.011284 | 0.011284 | 0.0 | 23.10 Comm | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003023 | | | 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 = 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 : 20960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20960 -455.21875 -455.21875 105.59891 56.114744 20.826262 239.85573 -455.21875 0 20992 -455.2194 -455.2194 25.66136 27.640508 20.4827 28.860871 -455.2194 0 Loop time of 0.049458 on 1 procs for 32 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 = -455.21874555 -455.219403049 -455.219403049 Force two-norm initial, final = 0.310099 0.0592487 Force max component initial, final = 0.295528 0.0355577 Final line search alpha, max atom move = 2.14564e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035059 | 0.035059 | 0.035059 | 0.0 | 70.89 Neigh | 0.0092759 | 0.0092759 | 0.0092759 | 0.0 | 18.76 Comm | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.003275 | | | 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: 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 = 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 : 20992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20992 -455.21263 -455.21263 60.865486 31.631735 34.262963 116.70176 -455.21263 0 20994 -455.21263 -455.21263 -26.188751 -48.462623 -46.378524 16.274894 -455.21263 0 Loop time of 0.017544 on 1 procs for 2 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.212630882 -455.212631717 -455.212631717 Force two-norm initial, final = 0.15703 0.0889838 Force max component initial, final = 0.1438 0.0597184 Final line search alpha, max atom move = 1.04387e-06 6.23384e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013533 | 0.013533 | 0.013533 | 0.0 | 77.14 Neigh | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 12.04 Comm | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001332 | | | 7.59 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: 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 = 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 : 20994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20994 -455.21714 -455.21714 -38.024229 -39.877607 -52.082598 -22.112482 -455.21714 0 21000 -455.2172 -455.2172 -119.8473 -185.90627 -82.264209 -91.371435 -455.2172 0 21048 -455.21769 -455.21769 -0.067760558 8.2417884 -15.986094 7.5410235 -455.21769 0 Loop time of 0.0761569 on 1 procs for 54 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 = -455.217143711 -455.217685462 -455.217685462 Force two-norm initial, final = 0.0876387 0.0245723 Force max component initial, final = 0.0641797 0.0196988 Final line search alpha, max atom move = 1.53153e-05 3.01692e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054158 | 0.054158 | 0.054158 | 0.0 | 71.11 Neigh | 0.013683 | 0.013683 | 0.013683 | 0.0 | 17.97 Comm | 0.00263 | 0.00263 | 0.00263 | 0.0 | 3.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.005608 | | | 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: 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 = 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 : 21048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21048 -455.2328 -455.2328 -57.93337 19.254107 -40.38942 -152.6648 -455.2328 0 21065 -455.23296 -455.23296 6.4195119 4.3931109 -9.0689181 23.934343 -455.23296 0 Loop time of 0.0338089 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 = -455.232795749 -455.232956793 -455.232956793 Force two-norm initial, final = 0.202179 0.0367424 Force max component initial, final = 0.188121 0.0294954 Final line search alpha, max atom move = 5.17328e-06 1.52588e-07 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025038 | 0.025038 | 0.025038 | 0.0 | 74.06 Neigh | 0.005218 | 0.005218 | 0.005218 | 0.0 | 15.43 Comm | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002376 | | | 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: 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 = 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 : 21065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21065 -455.25772 -455.25772 -92.769267 16.208251 -49.124119 -245.39193 -455.25772 0 21099 -455.25861 -455.25861 13.378993 7.579218 15.151746 17.406017 -455.25861 0 Loop time of 0.0544319 on 1 procs for 34 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 = -455.257715508 -455.258611539 -455.258611539 Force two-norm initial, final = 0.324024 0.0317764 Force max component initial, final = 0.302368 0.0214487 Final line search alpha, max atom move = 8.89476e-06 1.90781e-07 Iterations, force evaluations = 34 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034505 | 0.034505 | 0.034505 | 0.0 | 63.39 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 26.28 Comm | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.003398 | | | 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: 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 = 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 : 21099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21099 -455.29254 -455.29254 -121.97083 19.077748 -36.258859 -348.73137 -455.29254 0 21100 -455.29259 -455.29259 141.10014 231.83947 192.73191 -1.2709604 -455.29259 0 21123 -455.29372 -455.29372 66.918369 70.641295 51.207105 78.906705 -455.29372 0 Loop time of 0.0520751 on 1 procs for 24 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 = -455.292543947 -455.293719098 -455.293719098 Force two-norm initial, final = 0.448679 0.147023 Force max component initial, final = 0.429658 0.0972284 Final line search alpha, max atom move = 4.78708e-07 4.6544e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036119 | 0.036119 | 0.036119 | 0.0 | 69.36 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 19.70 Comm | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 3.64 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003734 | | | 7.17 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 = 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 : 21123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21123 -455.33591 -455.33591 -101.32213 76.761095 -9.3966123 -371.33087 -455.33591 0 21133 -455.3371 -455.3371 49.867355 58.962051 49.305026 41.334989 -455.3371 0 Loop time of 0.0293181 on 1 procs for 10 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 = -455.335908671 -455.337101521 -455.337101521 Force two-norm initial, final = 0.485912 0.124506 Force max component initial, final = 0.457428 0.0726136 Final line search alpha, max atom move = 7.36495e-07 5.34796e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021407 | 0.021407 | 0.021407 | 0.0 | 73.02 Neigh | 0.0047309 | 0.0047309 | 0.0047309 | 0.0 | 16.14 Comm | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002139 | | | 7.30 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: 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 = 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 : 21133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21133 -455.38497 -455.38497 -142.10539 56.047273 -17.765182 -464.59825 -455.38497 0 21200 -455.39097 -455.39097 -29.371304 -82.145846 24.816754 -30.784822 -455.39097 0 21211 -455.39105 -455.39105 11.627713 -4.8387309 14.403726 25.318145 -455.39105 0 Loop time of 0.110744 on 1 procs for 78 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 = -455.384965633 -455.391046804 -455.391046804 Force two-norm initial, final = 0.613359 0.0387422 Force max component initial, final = 0.572252 0.0311894 Final line search alpha, max atom move = 6.07966e-06 1.89621e-07 Iterations, force evaluations = 78 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069266 | 0.069266 | 0.069266 | 0.0 | 62.55 Neigh | 0.030031 | 0.030031 | 0.030031 | 0.0 | 27.12 Comm | 0.0043693 | 0.0043693 | 0.0043693 | 0.0 | 3.95 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.08 Other | | 0.006974 | | | 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: 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 = 75 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 : 21211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21211 -455.44754 -455.44754 -201.95715 0.44577071 -60.614376 -545.70284 -455.44754 0 21269 -455.45098 -455.45098 18.326964 14.337079 16.033948 24.609864 -455.45098 0 Loop time of 0.079443 on 1 procs for 58 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 = -455.447536386 -455.450979577 -455.450979577 Force two-norm initial, final = 0.700007 0.0454621 Force max component initial, final = 0.67203 0.030313 Final line search alpha, max atom move = 3.15978e-06 9.57825e-08 Iterations, force evaluations = 58 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053754 | 0.053754 | 0.053754 | 0.0 | 67.66 Neigh | 0.01753 | 0.01753 | 0.01753 | 0.0 | 22.07 Comm | 0.0029066 | 0.0029066 | 0.0029066 | 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 | | 0.005188 | | | 6.53 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: 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 = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21269 -455.51115 -455.51115 -196.31613 38.94947 -64.177029 -563.72084 -455.51115 0 21300 -455.51441 -455.51441 -100.4296 -9.6950443 -200.66136 -90.9324 -455.51441 0 21333 -455.5151 -455.5151 7.4670275 0.2594724 19.421429 2.720181 -455.5151 0 Loop time of 0.086904 on 1 procs for 64 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 = -455.511149497 -455.51509923 -455.51509923 Force two-norm initial, final = 0.728267 0.0331533 Force max component initial, final = 0.694087 0.0239087 Final line search alpha, max atom move = 6.30359e-06 1.50711e-07 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059238 | 0.059238 | 0.059238 | 0.0 | 68.16 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 21.40 Comm | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 3.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.005763 | | | 6.63 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: 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 = 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 : 21333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21333 -455.57504 -455.57504 -198.95011 38.972994 -62.82856 -572.99477 -455.57504 0 21366 -455.57838 -455.57838 25.050017 15.416144 -5.2350585 64.968966 -455.57838 0 Loop time of 0.0505199 on 1 procs for 33 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 = -455.575037157 -455.578381841 -455.578381841 Force two-norm initial, final = 0.738255 0.0864022 Force max component initial, final = 0.705381 0.0800042 Final line search alpha, max atom move = 9.53625e-07 7.62939e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035783 | 0.035783 | 0.035783 | 0.0 | 70.83 Neigh | 0.0093381 | 0.0093381 | 0.0093381 | 0.0 | 18.48 Comm | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.10 Other | | 0.003568 | | | 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: 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 = 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 : 21366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21366 -455.63282 -455.63282 -168.07289 41.0006 -82.605671 -462.61359 -455.63282 0 21400 -455.63593 -455.63593 -20.164775 -85.320214 -13.739157 38.565046 -455.63593 0 21432 -455.63696 -455.63696 48.586434 52.847053 25.192358 67.719892 -455.63696 0 Loop time of 0.0947502 on 1 procs for 66 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 = -455.632822599 -455.636957141 -455.636957141 Force two-norm initial, final = 0.604897 0.113856 Force max component initial, final = 0.569395 0.0833684 Final line search alpha, max atom move = 5.72892e-07 4.77611e-08 Iterations, force evaluations = 66 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06041 | 0.06041 | 0.06041 | 0.0 | 63.76 Neigh | 0.024291 | 0.024291 | 0.024291 | 0.0 | 25.64 Comm | 0.0036583 | 0.0036583 | 0.0036583 | 0.0 | 3.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.08 Other | | 0.006299 | | | 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: 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 = 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 : 21432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21432 -455.6813 -455.6813 -121.76854 47.176887 -37.428014 -375.0545 -455.6813 0 21456 -455.68319 -455.68319 18.259646 24.316505 1.6741492 28.788283 -455.68319 0 Loop time of 0.0372639 on 1 procs for 24 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 = -455.68129804 -455.683192212 -455.683192212 Force two-norm initial, final = 0.494051 0.0558104 Force max component initial, final = 0.461546 0.0354347 Final line search alpha, max atom move = 2.11322e-06 7.48814e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028321 | 0.028321 | 0.028321 | 0.0 | 76.00 Neigh | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 13.49 Comm | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.00266 | | | 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: 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 : 21456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21456 -455.71207 -455.71207 -105.99341 -8.8186674 -31.505811 -277.65575 -455.71207 0 21479 -455.71347 -455.71347 78.491159 116.60029 42.321868 76.55132 -455.71347 0 Loop time of 0.038234 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 = -455.712067847 -455.713468666 -455.713468666 Force two-norm initial, final = 0.35898 0.184261 Force max component initial, final = 0.341649 0.143448 Final line search alpha, max atom move = 1.91877e-07 2.75244e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026268 | 0.026268 | 0.026268 | 0.0 | 68.70 Neigh | 0.0081449 | 0.0081449 | 0.0081449 | 0.0 | 21.30 Comm | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002443 | | | 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 = 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 : 21479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21479 -455.72352 -455.72352 21.918288 71.797669 51.398008 -57.440813 -455.72352 0 21500 -455.72442 -455.72442 47.089218 37.74289 79.129058 24.395706 -455.72442 0 21508 -455.72466 -455.72466 22.972727 19.738127 20.331049 28.849004 -455.72466 0 Loop time of 0.0560949 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 = -455.723515569 -455.724664417 -455.724664417 Force two-norm initial, final = 0.13738 0.0580113 Force max component initial, final = 0.0883338 0.0354967 Final line search alpha, max atom move = 2.14933e-06 7.62939e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037439 | 0.037439 | 0.037439 | 0.0 | 66.74 Neigh | 0.012623 | 0.012623 | 0.012623 | 0.0 | 22.50 Comm | 0.002022 | 0.002022 | 0.002022 | 0.0 | 3.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.003937 | | | 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: 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 : 21508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21508 -455.71383 -455.71383 44.255079 -29.645552 74.808907 87.601882 -455.71383 0 21512 -455.71384 -455.71384 10.682567 13.648532 14.787717 3.6114502 -455.71384 0 Loop time of 0.0194011 on 1 procs for 4 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 = -455.713830354 -455.713842218 -455.713842218 Force two-norm initial, final = 0.148883 0.0371257 Force max component initial, final = 0.107777 0.0181928 Final line search alpha, max atom move = 5.34474e-06 9.72357e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01517 | 0.01517 | 0.01517 | 0.0 | 78.19 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 10.98 Comm | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.14 Other | | 0.00145 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 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 -455.68321 -455.68321 101.20084 -46.733854 106.89639 243.43998 -455.68321 0 21529 -455.68414 -455.68414 51.227922 74.21817 28.48968 50.975918 -455.68414 0 Loop time of 0.0339901 on 1 procs for 17 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 = -455.683208524 -455.684138038 -455.684138038 Force two-norm initial, final = 0.348984 0.119128 Force max component initial, final = 0.299512 0.0913379 Final line search alpha, max atom move = 8.10836e-07 7.406e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022364 | 0.022364 | 0.022364 | 0.0 | 65.79 Neigh | 0.0080364 | 0.0080364 | 0.0080364 | 0.0 | 23.64 Comm | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002285 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 21529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21529 -455.63791 -455.63791 192.25392 -0.94782748 142.27936 435.43024 -455.63791 0 21549 -455.63966 -455.63966 31.313241 34.713462 35.311693 23.91457 -455.63966 0 Loop time of 0.0413599 on 1 procs for 20 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 = -455.637908271 -455.639659344 -455.639659344 Force two-norm initial, final = 0.584551 0.0760241 Force max component initial, final = 0.535745 0.0434503 Final line search alpha, max atom move = 1.53476e-06 6.66856e-08 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028121 | 0.028121 | 0.028121 | 0.0 | 67.99 Neigh | 0.0087204 | 0.0087204 | 0.0087204 | 0.0 | 21.08 Comm | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002963 | | | 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: 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 = 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 : 21549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21549 -455.58327 -455.58327 206.10447 -44.530029 154.4241 508.41934 -455.58327 0 21575 -455.58622 -455.58622 42.390749 46.79993 45.234374 35.137944 -455.58622 0 Loop time of 0.0446491 on 1 procs for 26 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 = -455.583270297 -455.586218078 -455.586218078 Force two-norm initial, final = 0.68424 0.0976234 Force max component initial, final = 0.62562 0.0576112 Final line search alpha, max atom move = 1.00984e-06 5.81783e-08 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028934 | 0.028934 | 0.028934 | 0.0 | 64.80 Neigh | 0.011138 | 0.011138 | 0.011138 | 0.0 | 24.95 Comm | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.002866 | | | 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: 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 = 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 : 21575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21575 -455.54908 -455.54908 186.58828 106.73827 34.476337 418.55024 -455.54908 0 21600 -455.55079 -455.55079 -80.092693 -100.62371 -93.926982 -45.727389 -455.55079 0 21610 -455.55087 -455.55087 22.402549 22.303237 19.829688 25.07472 -455.55087 0 Loop time of 0.0497432 on 1 procs for 35 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 = -455.549078777 -455.550866129 -455.550866129 Force two-norm initial, final = 0.545545 0.0501344 Force max component initial, final = 0.5151 0.0308546 Final line search alpha, max atom move = 3.03213e-06 9.3555e-08 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033359 | 0.033359 | 0.033359 | 0.0 | 67.06 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 22.69 Comm | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003167 | | | 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: 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 = 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 : 21610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21610 -455.48742 -455.48742 229.99318 -29.24227 120.87637 598.34544 -455.48742 0 21637 -455.49029 -455.49029 40.397457 42.785088 38.800506 39.606777 -455.49029 0 Loop time of 0.0506241 on 1 procs for 27 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 = -455.487423151 -455.490285409 -455.490285409 Force two-norm initial, final = 0.77768 0.0941601 Force max component initial, final = 0.736459 0.0526818 Final line search alpha, max atom move = 7.29857e-07 3.84502e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033025 | 0.033025 | 0.033025 | 0.0 | 65.23 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 24.32 Comm | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003395 | | | 6.71 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 = 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 : 21637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21637 -455.43003 -455.43003 251.94662 15.523996 129.48985 610.82602 -455.43003 0 21683 -455.43368 -455.43368 35.555826 32.202645 47.196387 27.268445 -455.43368 0 Loop time of 0.0616791 on 1 procs for 46 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 = -455.430028517 -455.433682871 -455.433682871 Force two-norm initial, final = 0.788981 0.0816146 Force max component initial, final = 0.751936 0.0581125 Final line search alpha, max atom move = 1.31287e-06 7.62939e-08 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044772 | 0.044772 | 0.044772 | 0.0 | 72.59 Neigh | 0.010435 | 0.010435 | 0.010435 | 0.0 | 16.92 Comm | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.10 Other | | 0.004381 | | | 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 = 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 : 21683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21683 -455.38025 -455.38025 231.51304 14.400471 123.24355 556.89511 -455.38025 0 21700 -455.3826 -455.3826 33.038905 34.21283 29.108787 35.795098 -455.3826 0 21701 -455.3826 -455.3826 33.038905 34.21283 29.108787 35.795098 -455.3826 0 Loop time of 0.0358031 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 = -455.380245151 -455.382604045 -455.382604045 Force two-norm initial, final = 0.726057 0.0815288 Force max component initial, final = 0.685664 0.044063 Final line search alpha, max atom move = 1.40045e-06 6.17079e-08 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024578 | 0.024578 | 0.024578 | 0.0 | 68.65 Neigh | 0.0074024 | 0.0074024 | 0.0074024 | 0.0 | 20.68 Comm | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 3.48 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002521 | | | 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: 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 : 21701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21701 -455.33715 -455.33715 200.95872 12.737618 90.09571 500.04285 -455.33715 0 21800 -455.34191 -455.34191 6.3561013 25.259597 0.67653557 -6.8678285 -455.34191 0 21822 -455.34199 -455.34199 -0.3284975 -10.156556 -12.71918 21.890244 -455.34199 0 Loop time of 0.151689 on 1 procs for 121 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 = -455.337147746 -455.341992181 -455.341992181 Force two-norm initial, final = 0.649491 0.0340746 Force max component initial, final = 0.615763 0.0269538 Final line search alpha, max atom move = 5.66109e-06 1.52588e-07 Iterations, force evaluations = 121 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10124 | 0.10124 | 0.10124 | 0.0 | 66.74 Neigh | 0.034919 | 0.034919 | 0.034919 | 0.0 | 23.02 Comm | 0.005455 | 0.005455 | 0.005455 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.08 Other | | 0.009927 | | | 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 = 87 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 : 21822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21822 -455.30775 -455.30775 128.26593 -30.300103 32.308971 382.78891 -455.30775 0 21841 -455.30871 -455.30871 22.032839 18.231183 19.758615 28.108718 -455.30871 0 Loop time of 0.0425751 on 1 procs for 19 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 = -455.307753248 -455.308705569 -455.308705569 Force two-norm initial, final = 0.487959 0.0525884 Force max component initial, final = 0.471458 0.0346137 Final line search alpha, max atom move = 3.43844e-06 1.19017e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030116 | 0.030116 | 0.030116 | 0.0 | 70.74 Neigh | 0.0076709 | 0.0076709 | 0.0076709 | 0.0 | 18.02 Comm | 0.0014567 | 0.0014567 | 0.0014567 | 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 | | 0.003293 | | | 7.73 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 = 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 : 21841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21841 -455.28471 -455.28471 113.56778 1.6397246 51.396019 287.6676 -455.28471 0 21876 -455.28579 -455.28579 12.999774 13.064048 17.374156 8.5611172 -455.28579 0 Loop time of 0.0604901 on 1 procs for 35 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 = -455.284707375 -455.285789861 -455.285789861 Force two-norm initial, final = 0.371797 0.035313 Force max component initial, final = 0.354337 0.0214035 Final line search alpha, max atom move = 7.12912e-06 1.52588e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0415 | 0.0415 | 0.0415 | 0.0 | 68.61 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 20.40 Comm | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.004462 | | | 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: 15624 ave 15624 max 15624 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 : 21876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21876 -455.27345 -455.27345 64.87132 7.3415692 35.481642 151.79075 -455.27345 0 21877 -455.27345 -455.27345 64.87132 7.3415692 35.481642 151.79075 -455.27345 0 Loop time of 0.0144908 on 1 procs for 1 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 = -455.273445682 -455.273445682 -455.273445682 Force two-norm initial, final = 0.197376 0.197376 Force max component initial, final = 0.186988 0.186988 Final line search alpha, max atom move = 2.04008e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012239 | 0.012239 | 0.012239 | 0.0 | 84.46 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 4.86 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001116 | | | 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: 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 : 21877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21877 -455.27263 -455.27263 77.120905 13.538627 39.428933 178.39516 -455.27263 0 21900 -455.27285 -455.27285 22.868692 7.5272281 11.552623 49.526225 -455.27285 0 21909 -455.27288 -455.27288 44.126646 56.675476 34.394338 41.310124 -455.27288 0 Loop time of 0.053901 on 1 procs for 32 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 = -455.272633317 -455.272879442 -455.272879442 Force two-norm initial, final = 0.231185 0.0999326 Force max component initial, final = 0.219761 0.0698241 Final line search alpha, max atom move = 7.35081e-07 5.13264e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034146 | 0.034146 | 0.034146 | 0.0 | 63.35 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 26.57 Comm | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003349 | | | 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: 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 = 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 : 21909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21909 -455.28348 -455.28348 16.673193 74.384768 24.136813 -48.502002 -455.28348 0 21913 -455.2835 -455.2835 49.441403 54.360856 53.725713 40.23764 -455.2835 0 Loop time of 0.025702 on 1 procs for 4 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 = -455.283480817 -455.283496218 -455.283496218 Force two-norm initial, final = 0.124141 0.117178 Force max component initial, final = 0.0916368 0.0669632 Final line search alpha, max atom move = 6.42899e-07 4.30506e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019681 | 0.019681 | 0.019681 | 0.0 | 76.57 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 11.38 Comm | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.17 Other | | 0.002201 | | | 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: 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 : 21913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21913 -455.3044 -455.3044 -17.590504 78.314586 29.475422 -160.56152 -455.3044 0 21940 -455.30522 -455.30522 9.9457009 7.2580944 8.6850154 13.893993 -455.30522 0 Loop time of 0.048641 on 1 procs for 27 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 = -455.304396482 -455.305223518 -455.305223518 Force two-norm initial, final = 0.248709 0.0273828 Force max component initial, final = 0.197796 0.0171174 Final line search alpha, max atom move = 8.42646e-06 1.44239e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033374 | 0.033374 | 0.033374 | 0.0 | 68.61 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 20.89 Comm | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003317 | | | 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: 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 = 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 : 21940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21940 -455.33596 -455.33596 -94.933822 34.150448 -29.041121 -289.91079 -455.33596 0 21950 -455.33644 -455.33644 40.802244 48.12955 29.164062 45.11312 -455.33644 0 Loop time of 0.0262182 on 1 procs for 10 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 = -455.335963626 -455.336444476 -455.336444476 Force two-norm initial, final = 0.371881 0.0969985 Force max component initial, final = 0.357122 0.0592759 Final line search alpha, max atom move = 9.23322e-07 5.47308e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020031 | 0.020031 | 0.020031 | 0.0 | 76.40 Neigh | 0.0033851 | 0.0033851 | 0.0033851 | 0.0 | 12.91 Comm | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.001913 | | | 7.30 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21950 -455.37442 -455.37442 -97.952373 68.647119 -21.197209 -341.30703 -455.37442 0 21970 -455.37645 -455.37645 5.4957316 -12.971067 21.556673 7.9015891 -455.37645 0 Loop time of 0.0439019 on 1 procs for 20 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 = -455.374424442 -455.376446591 -455.376446591 Force two-norm initial, final = 0.456982 0.0539879 Force max component initial, final = 0.420392 0.0265488 Final line search alpha, max atom move = 2.87373e-06 7.62939e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031718 | 0.031718 | 0.031718 | 0.0 | 72.25 Neigh | 0.0072842 | 0.0072842 | 0.0072842 | 0.0 | 16.59 Comm | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.30 Other | | 0.003228 | | | 7.35 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: 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 = 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 : 21970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21970 -455.42191 -455.42191 -165.36433 0.29166765 -42.150175 -454.23448 -455.42191 0 21991 -455.42395 -455.42395 9.5354838 0.67739892 10.512776 17.416277 -455.42395 0 Loop time of 0.055285 on 1 procs for 21 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 = -455.421906864 -455.423949847 -455.423949847 Force two-norm initial, final = 0.578875 0.0692497 Force max component initial, final = 0.559422 0.0214529 Final line search alpha, max atom move = 1.77818e-06 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038817 | 0.038817 | 0.038817 | 0.0 | 70.21 Neigh | 0.010303 | 0.010303 | 0.010303 | 0.0 | 18.64 Comm | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.10 Other | | 0.004168 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 : 21991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21991 -455.47557 -455.47557 -184.42254 11.558669 -65.868917 -498.95737 -455.47557 0 22000 -455.47699 -455.47699 -123.07935 -22.861087 -242.56289 -103.81406 -455.47699 0 22033 -455.47869 -455.47869 -20.340652 -36.634132 -27.797534 3.4097105 -455.47869 0 Loop time of 0.069247 on 1 procs for 42 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 = -455.475569911 -455.478694791 -455.478694791 Force two-norm initial, final = 0.634216 0.0672076 Force max component initial, final = 0.614406 0.0450965 Final line search alpha, max atom move = 2.00255e-06 9.0308e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046274 | 0.046274 | 0.046274 | 0.0 | 66.82 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 22.96 Comm | 0.002538 | 0.002538 | 0.002538 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.07 Other | | 0.004465 | | | 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: 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 = 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 : 22033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22033 -455.53425 -455.53425 -221.70674 -12.074143 -115.7477 -537.2984 -455.53425 0 22092 -455.53739 -455.53739 -0.36683548 -16.881115 -12.821854 28.602463 -455.53739 0 Loop time of 0.082499 on 1 procs for 59 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 = -455.534254456 -455.537388926 -455.537388926 Force two-norm initial, final = 0.698191 0.0573106 Force max component initial, final = 0.661523 0.0352234 Final line search alpha, max atom move = 2.166e-06 7.62939e-08 Iterations, force evaluations = 59 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057035 | 0.057035 | 0.057035 | 0.0 | 69.13 Neigh | 0.017066 | 0.017066 | 0.017066 | 0.0 | 20.69 Comm | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.09 Other | | 0.005408 | | | 6.56 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: 15600 ave 15600 max 15600 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 : 22092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22092 -455.59215 -455.59215 -192.26217 25.92609 -107.05985 -495.65276 -455.59215 0 22100 -455.59435 -455.59435 -16.673962 245.42277 -95.36689 -200.07777 -455.59435 0 22130 -455.59547 -455.59547 16.765778 24.708933 14.692001 10.896401 -455.59547 0 Loop time of 0.0580151 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 = -455.592149876 -455.59547374 -455.59547374 Force two-norm initial, final = 0.655387 0.0471603 Force max component initial, final = 0.610143 0.0304049 Final line search alpha, max atom move = 5.01852e-06 1.52588e-07 Iterations, force evaluations = 38 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040165 | 0.040165 | 0.040165 | 0.0 | 69.23 Neigh | 0.01191 | 0.01191 | 0.01191 | 0.0 | 20.53 Comm | 0.002017 | 0.002017 | 0.002017 | 0.0 | 3.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.00385 | | | 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: 15600 ave 15600 max 15600 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 : 22130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22130 -455.64537 -455.64537 -159.13499 70.282258 -80.449547 -467.23767 -455.64537 0 22162 -455.64794 -455.64794 6.3844918 27.182669 1.7121095 -9.7413031 -455.64794 0 Loop time of 0.062387 on 1 procs for 32 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 = -455.64536761 -455.647943979 -455.647943979 Force two-norm initial, final = 0.610971 0.0468522 Force max component initial, final = 0.575068 0.0334437 Final line search alpha, max atom move = 4.56253e-06 1.52588e-07 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044251 | 0.044251 | 0.044251 | 0.0 | 70.93 Neigh | 0.011394 | 0.011394 | 0.011394 | 0.0 | 18.26 Comm | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.10 Other | | 0.004516 | | | 7.24 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: 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 : 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 -455.6873 -455.6873 -141.89602 54.292903 -82.123129 -397.85783 -455.6873 0 22200 -455.68975 -455.68975 -453.49835 -709.94997 -253.30535 -397.23973 -455.68975 0 22206 -455.69011 -455.69011 24.147229 29.068871 8.3141555 35.058662 -455.69011 0 Loop time of 0.065912 on 1 procs for 44 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 = -455.687296834 -455.690111451 -455.690111451 Force two-norm initial, final = 0.524014 0.0659771 Force max component initial, final = 0.489613 0.0431524 Final line search alpha, max atom move = 1.65604e-06 7.14623e-08 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044306 | 0.044306 | 0.044306 | 0.0 | 67.22 Neigh | 0.015168 | 0.015168 | 0.015168 | 0.0 | 23.01 Comm | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 3.48 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004074 | | | 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 = 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 : 22206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22206 -455.71475 -455.71475 -78.713373 37.355423 -50.407162 -223.08838 -455.71475 0 22219 -455.71532 -455.71532 -20.340312 -23.935906 -10.449258 -26.63577 -455.71532 0 Loop time of 0.031208 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 = -455.714754629 -455.715315431 -455.715315431 Force two-norm initial, final = 0.2994 0.0569191 Force max component initial, final = 0.274503 0.0327785 Final line search alpha, max atom move = 4.19806e-06 1.37606e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022866 | 0.022866 | 0.022866 | 0.0 | 73.27 Neigh | 0.0052178 | 0.0052178 | 0.0052178 | 0.0 | 16.72 Comm | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002089 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22219 -455.72055 -455.72055 -54.244261 -25.022067 -29.069765 -108.64095 -455.72055 0 22244 -455.72125 -455.72125 12.634875 5.3280127 9.8703332 22.70628 -455.72125 0 Loop time of 0.0563219 on 1 procs for 25 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 = -455.720545897 -455.721254079 -455.721254079 Force two-norm initial, final = 0.150012 0.038626 Force max component initial, final = 0.133673 0.027939 Final line search alpha, max atom move = 5.46146e-06 1.52588e-07 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03816 | 0.03816 | 0.03816 | 0.0 | 67.75 Neigh | 0.012249 | 0.012249 | 0.012249 | 0.0 | 21.75 Comm | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.08 Other | | 0.003878 | | | 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 = 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 : 22244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22244 -455.70555 -455.70555 55.666253 -1.3100718 36.266755 132.04208 -455.70555 0 22257 -455.70578 -455.70578 28.690254 26.755419 26.350159 32.965185 -455.70578 0 Loop time of 0.033489 on 1 procs for 13 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 = -455.705553827 -455.705775446 -455.705775446 Force two-norm initial, final = 0.177759 0.0680593 Force max component initial, final = 0.162458 0.0405563 Final line search alpha, max atom move = 1.88119e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022299 | 0.022299 | 0.022299 | 0.0 | 66.59 Neigh | 0.0078604 | 0.0078604 | 0.0078604 | 0.0 | 23.47 Comm | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002082 | | | 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 = 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 : 22257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22257 -455.67056 -455.67056 138.69369 4.8703866 91.112693 320.09798 -455.67056 0 22275 -455.67133 -455.67133 25.451249 10.34023 20.739492 45.274024 -455.67133 0 Loop time of 0.0391068 on 1 procs for 18 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 = -455.670555037 -455.6713336 -455.6713336 Force two-norm initial, final = 0.420265 0.0665672 Force max component initial, final = 0.393842 0.0556976 Final line search alpha, max atom move = 2.58035e-06 1.43719e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028137 | 0.028137 | 0.028137 | 0.0 | 71.95 Neigh | 0.0067761 | 0.0067761 | 0.0067761 | 0.0 | 17.33 Comm | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002777 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22275 -455.61991 -455.61991 182.3342 -39.131851 109.72443 476.41003 -455.61991 0 22299 -455.62214 -455.62214 27.211561 44.346211 38.564644 -1.2761719 -455.62214 0 Loop time of 0.050555 on 1 procs for 24 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 = -455.619907071 -455.622143641 -455.622143641 Force two-norm initial, final = 0.626447 0.0743789 Force max component initial, final = 0.586211 0.0545884 Final line search alpha, max atom move = 1.39762e-06 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033512 | 0.033512 | 0.033512 | 0.0 | 66.29 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 23.06 Comm | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003508 | | | 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: 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 = 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 : 22299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22299 -455.56081 -455.56081 213.85984 -22.445068 138.33089 525.69369 -455.56081 0 22300 -455.56087 -455.56087 -224.41071 -384.86112 -266.91885 -21.45217 -455.56087 0 22339 -455.5635 -455.5635 9.2687217 3.6396127 2.6178225 21.54873 -455.5635 0 Loop time of 0.0623009 on 1 procs for 40 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 = -455.560810403 -455.563499136 -455.563499136 Force two-norm initial, final = 0.694996 0.0331252 Force max component initial, final = 0.646928 0.0265134 Final line search alpha, max atom move = 5.75513e-06 1.52588e-07 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041752 | 0.041752 | 0.041752 | 0.0 | 67.02 Neigh | 0.014142 | 0.014142 | 0.014142 | 0.0 | 22.70 Comm | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 3.61 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.10 Other | | 0.004081 | | | 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: 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 = 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 : 22339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22339 -455.49811 -455.49811 215.23157 -56.510529 101.00438 601.20088 -455.49811 0 22381 -455.5014 -455.5014 27.808452 10.417461 0.33154288 72.676353 -455.5014 0 Loop time of 0.0698729 on 1 procs for 42 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 = -455.49811372 -455.50139835 -455.50139835 Force two-norm initial, final = 0.777511 0.0920284 Force max component initial, final = 0.739962 0.0894315 Final line search alpha, max atom move = 7.74856e-07 6.92965e-08 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045377 | 0.045377 | 0.045377 | 0.0 | 64.94 Neigh | 0.01726 | 0.01726 | 0.01726 | 0.0 | 24.70 Comm | 0.002548 | 0.002548 | 0.002548 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.09 Other | | 0.004628 | | | 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: 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 = 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 : 22381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22381 -455.4379 -455.4379 244.04301 -23.477147 91.467702 664.13847 -455.4379 0 22400 -455.44053 -455.44053 -13.000225 -19.517338 -33.603225 14.119889 -455.44053 0 22417 -455.44099 -455.44099 44.233593 56.277152 32.464295 43.959331 -455.44099 0 Loop time of 0.0605052 on 1 procs for 36 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.437898757 -455.440993966 -455.440993966 Force two-norm initial, final = 0.847215 0.0993212 Force max component initial, final = 0.817551 0.0693053 Final line search alpha, max atom move = 6.77358e-07 4.69445e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040632 | 0.040632 | 0.040632 | 0.0 | 67.15 Neigh | 0.01357 | 0.01357 | 0.01357 | 0.0 | 22.43 Comm | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 3.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.004089 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 22417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22417 -455.38336 -455.38336 253.14613 39.938927 112.23093 607.26855 -455.38336 0 22449 -455.38629 -455.38629 37.139817 15.878621 21.715689 73.82514 -455.38629 0 Loop time of 0.0622461 on 1 procs for 32 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 = -455.383355886 -455.38629255 -455.38629255 Force two-norm initial, final = 0.78527 0.0994605 Force max component initial, final = 0.747667 0.0908783 Final line search alpha, max atom move = 6.37212e-07 5.79087e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039717 | 0.039717 | 0.039717 | 0.0 | 63.81 Neigh | 0.016118 | 0.016118 | 0.016118 | 0.0 | 25.89 Comm | 0.0022914 | 0.0022914 | 0.0022914 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004069 | | | 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 = 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 : 22449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22449 -455.33685 -455.33685 222.04062 1.4571071 88.563981 576.10077 -455.33685 0 22500 -455.34024 -455.34024 21.952605 10.918775 32.951479 21.98756 -455.34024 0 22515 -455.34039 -455.34039 5.9799977 -0.53934587 7.3192028 11.160136 -455.34039 0 Loop time of 0.104973 on 1 procs for 66 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 = -455.336851408 -455.340387323 -455.340387323 Force two-norm initial, final = 0.736679 0.0239937 Force max component initial, final = 0.709419 0.0137402 Final line search alpha, max atom move = 1.52588e-05 2.09659e-07 Iterations, force evaluations = 66 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067497 | 0.067497 | 0.067497 | 0.0 | 64.30 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 25.33 Comm | 0.0038044 | 0.0038044 | 0.0038044 | 0.0 | 3.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.08 Other | | 0.006978 | | | 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 = 59 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 : 22515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22515 -455.30106 -455.30106 155.51962 -17.13408 59.826524 423.86642 -455.30106 0 22537 -455.30244 -455.30244 -21.546963 -7.0518154 -14.820713 -42.76836 -455.30244 0 Loop time of 0.0369351 on 1 procs for 22 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 = -455.301061623 -455.302444183 -455.302444183 Force two-norm initial, final = 0.544982 0.0601424 Force max component initial, final = 0.52205 0.0526659 Final line search alpha, max atom move = 3.13026e-06 1.64858e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026494 | 0.026494 | 0.026494 | 0.0 | 71.73 Neigh | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 18.29 Comm | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002429 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using '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 -455.2732 -455.2732 91.588136 -22.332973 25.132299 271.96508 -455.2732 0 22579 -455.2747 -455.2747 15.364602 13.292188 15.06183 17.739788 -455.2747 0 Loop time of 0.080929 on 1 procs for 42 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 = -455.273201699 -455.274702075 -455.274702075 Force two-norm initial, final = 0.353056 0.0374813 Force max component initial, final = 0.335012 0.0218504 Final line search alpha, max atom move = 4.39711e-06 9.60787e-08 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050768 | 0.050768 | 0.050768 | 0.0 | 62.73 Neigh | 0.022062 | 0.022062 | 0.022062 | 0.0 | 27.26 Comm | 0.0029862 | 0.0029862 | 0.0029862 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.07 Other | | 0.005053 | | | 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: 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 = 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 : 22579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22579 -455.25678 -455.25678 88.586295 5.2990256 41.800377 218.65948 -455.25678 0 22600 -455.2572 -455.2572 -39.72566 28.250657 29.238988 -176.66662 -455.2572 0 22633 -455.25784 -455.25784 16.799415 21.180341 2.9765051 26.241397 -455.25784 0 Loop time of 0.084928 on 1 procs for 54 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 = -455.25677632 -455.257841964 -455.257841964 Force two-norm initial, final = 0.281291 0.0441814 Force max component initial, final = 0.269372 0.0323264 Final line search alpha, max atom move = 4.26842e-06 1.37982e-07 Iterations, force evaluations = 54 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052618 | 0.052618 | 0.052618 | 0.0 | 61.96 Neigh | 0.023735 | 0.023735 | 0.023735 | 0.0 | 27.95 Comm | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 3.94 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.005147 | | | 6.06 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: 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 = 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 : 22633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22633 -455.25159 -455.25159 47.962337 22.950219 14.336156 106.60064 -455.25159 0 22663 -455.25166 -455.25166 2.6332622 8.2477105 3.926215 -4.2741389 -455.25166 0 Loop time of 0.0473161 on 1 procs for 30 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 = -455.251588369 -455.251664184 -455.251664184 Force two-norm initial, final = 0.138076 0.0166237 Force max component initial, final = 0.131334 0.0101618 Final line search alpha, max atom move = 3.05176e-05 3.10115e-07 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033033 | 0.033033 | 0.033033 | 0.0 | 69.81 Neigh | 0.0093877 | 0.0093877 | 0.0093877 | 0.0 | 19.84 Comm | 0.0016894 | 0.0016894 | 0.0016894 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.12 Other | | 0.003149 | | | 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: 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 = 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 : 22663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22663 -455.2568 -455.2568 -7.895615 19.387542 -0.53457261 -42.539815 -455.2568 0 22698 -455.25686 -455.25686 7.0916734 19.409798 14.273141 -12.407919 -455.25686 0 Loop time of 0.0646701 on 1 procs for 35 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 = -455.256803327 -455.256860196 -455.256860196 Force two-norm initial, final = 0.0614204 0.0337882 Force max component initial, final = 0.0524117 0.0239135 Final line search alpha, max atom move = 7.62939e-06 1.82446e-07 Iterations, force evaluations = 35 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044764 | 0.044764 | 0.044764 | 0.0 | 69.22 Neigh | 0.012567 | 0.012567 | 0.012567 | 0.0 | 19.43 Comm | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.09 Other | | 0.004949 | | | 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: 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 = 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 : 22698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22698 -455.27294 -455.27294 -45.46153 37.577585 -5.9822217 -167.97995 -455.27294 0 22700 -455.27296 -455.27296 -23.342872 -25.604076 -30.479188 -13.945352 -455.27296 0 22729 -455.27314 -455.27314 2.1943954 0.2817967 0.34177996 5.9596096 -455.27314 0 Loop time of 0.0575409 on 1 procs for 31 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 = -455.272937257 -455.273141778 -455.273141778 Force two-norm initial, final = 0.217783 0.0115401 Force max component initial, final = 0.206958 0.00734314 Final line search alpha, max atom move = 6.10352e-05 4.4819e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036671 | 0.036671 | 0.036671 | 0.0 | 63.73 Neigh | 0.014871 | 0.014871 | 0.014871 | 0.0 | 25.84 Comm | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 3.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.003737 | | | 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: 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 = 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 : 22729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22729 -455.29915 -455.29915 -89.411155 21.896139 -33.869433 -256.26017 -455.29915 0 22776 -455.2998 -455.2998 -8.9241546 -6.1964134 -25.304642 4.7285919 -455.2998 0 Loop time of 0.0766621 on 1 procs for 47 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 = -455.299151789 -455.299797645 -455.299797645 Force two-norm initial, final = 0.33068 0.0331523 Force max component initial, final = 0.315709 0.0311712 Final line search alpha, max atom move = 5.19348e-06 1.61887e-07 Iterations, force evaluations = 47 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053738 | 0.053738 | 0.053738 | 0.0 | 70.10 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 19.08 Comm | 0.0027957 | 0.0027957 | 0.0027957 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.10 Other | | 0.005424 | | | 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 = 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 : 22776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22776 -455.33467 -455.33467 -136.83661 14.046893 -71.843336 -352.7134 -455.33467 0 22788 -455.33544 -455.33544 40.988215 6.2651278 85.808088 30.891429 -455.33544 0 Loop time of 0.0379009 on 1 procs for 12 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 = -455.334672129 -455.335437089 -455.335437089 Force two-norm initial, final = 0.457805 0.122634 Force max component initial, final = 0.434502 0.105698 Final line search alpha, max atom move = 4.96404e-07 5.24687e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02646 | 0.02646 | 0.02646 | 0.0 | 69.81 Neigh | 0.0070589 | 0.0070589 | 0.0070589 | 0.0 | 18.62 Comm | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002923 | | | 7.71 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: 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 : 22788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22788 -455.37689 -455.37689 -117.21831 18.531667 28.678123 -398.86471 -455.37689 0 22800 -455.37983 -455.37983 -56.744514 -162.21877 9.9002401 -17.91501 -455.37983 0 22803 -455.37985 -455.37985 46.789427 -6.2953566 84.71257 61.951067 -455.37985 0 Loop time of 0.0310941 on 1 procs for 15 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 = -455.376889632 -455.379845119 -455.379845119 Force two-norm initial, final = 0.524439 0.136711 Force max component initial, final = 0.491291 0.104323 Final line search alpha, max atom move = 3.65662e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023974 | 0.023974 | 0.023974 | 0.0 | 77.10 Neigh | 0.0038743 | 0.0038743 | 0.0038743 | 0.0 | 12.46 Comm | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 3.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002182 | | | 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: 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 = 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 : 22803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22803 -455.4291 -455.4291 -141.65832 0.51413282 15.421167 -440.91025 -455.4291 0 22835 -455.43213 -455.43213 50.969247 72.699968 34.083692 46.124083 -455.43213 0 Loop time of 0.0572331 on 1 procs for 32 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 = -455.429103414 -455.432133844 -455.432133844 Force two-norm initial, final = 0.56531 0.118939 Force max component initial, final = 0.542993 0.0895143 Final line search alpha, max atom move = 7.26304e-07 6.50146e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038432 | 0.038432 | 0.038432 | 0.0 | 67.15 Neigh | 0.012804 | 0.012804 | 0.012804 | 0.0 | 22.37 Comm | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.003814 | | | 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 = 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 : 22835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22835 -455.4869 -455.4869 -153.09444 84.687184 -45.441536 -498.52896 -455.4869 0 22891 -455.49043 -455.49043 22.416875 16.526297 43.688953 7.0353733 -455.49043 0 Loop time of 0.0853851 on 1 procs for 56 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 = -455.486899684 -455.490433441 -455.490433441 Force two-norm initial, final = 0.646464 0.0635502 Force max component initial, final = 0.613847 0.0537878 Final line search alpha, max atom move = 2.09826e-06 1.12861e-07 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057153 | 0.057153 | 0.057153 | 0.0 | 66.94 Neigh | 0.019045 | 0.019045 | 0.019045 | 0.0 | 22.30 Comm | 0.0031226 | 0.0031226 | 0.0031226 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.08 Other | | 0.005992 | | | 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: 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 = 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 : 22891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22891 -455.54738 -455.54738 -180.0813 47.546647 -43.305518 -544.48504 -455.54738 0 22900 -455.54973 -455.54973 -101.63628 -14.20985 -176.69034 -114.00865 -455.54973 0 22948 -455.55123 -455.55123 11.502845 17.901741 13.254484 3.3523109 -455.55123 0 Loop time of 0.0818939 on 1 procs for 57 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 = -455.54737677 -455.55122647 -455.55122647 Force two-norm initial, final = 0.702635 0.0357534 Force max component initial, final = 0.670332 0.0220312 Final line search alpha, max atom move = 8.52385e-06 1.87791e-07 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055887 | 0.055887 | 0.055887 | 0.0 | 68.24 Neigh | 0.017339 | 0.017339 | 0.017339 | 0.0 | 21.17 Comm | 0.0029261 | 0.0029261 | 0.0029261 | 0.0 | 3.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.09 Other | | 0.005649 | | | 6.90 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 = 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 : 22948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22948 -455.60652 -455.60652 -179.82056 62.751232 -77.296335 -524.91656 -455.60652 0 22989 -455.60961 -455.60961 -39.655989 -37.764072 -53.267602 -27.936294 -455.60961 0 Loop time of 0.0543311 on 1 procs for 41 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 = -455.606522732 -455.609608616 -455.609608616 Force two-norm initial, final = 0.682676 0.0942999 Force max component initial, final = 0.646134 0.0655595 Final line search alpha, max atom move = 1.38136e-06 9.05615e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03897 | 0.03897 | 0.03897 | 0.0 | 71.73 Neigh | 0.0096271 | 0.0096271 | 0.0096271 | 0.0 | 17.72 Comm | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.10 Other | | 0.003783 | | | 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: 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 = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22989 -455.65749 -455.65749 -212.34677 -5.3943494 -139.17585 -492.47012 -455.65749 0 23000 -455.65939 -455.65939 6.4051312 -120.14365 37.695334 101.66371 -455.65939 0 23023 -455.66038 -455.66038 11.876369 25.520984 -17.036602 27.144725 -455.66038 0 Loop time of 0.059046 on 1 procs for 34 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 = -455.657492509 -455.660378464 -455.660378464 Force two-norm initial, final = 0.653344 0.0691811 Force max component initial, final = 0.606122 0.0334156 Final line search alpha, max atom move = 1.90927e-06 6.37992e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041445 | 0.041445 | 0.041445 | 0.0 | 70.19 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 18.91 Comm | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004249 | | | 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: 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 = 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 : 23023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23023 -455.69669 -455.69669 -130.45588 33.317211 -86.767335 -337.91751 -455.69669 0 23060 -455.69842 -455.69842 11.870696 14.140724 18.703841 2.7675223 -455.69842 0 Loop time of 0.0717959 on 1 procs for 37 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 = -455.696686913 -455.698419318 -455.698419318 Force two-norm initial, final = 0.442705 0.0417889 Force max component initial, final = 0.415831 0.0230153 Final line search alpha, max atom move = 6.62985e-06 1.52588e-07 Iterations, force evaluations = 37 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046464 | 0.046464 | 0.046464 | 0.0 | 64.72 Neigh | 0.017388 | 0.017388 | 0.017388 | 0.0 | 24.22 Comm | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.08 Other | | 0.005218 | | | 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 = 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 : 23060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23060 -455.71763 -455.71763 -75.061143 3.3130039 -18.054632 -210.4418 -455.71763 0 23073 -455.71811 -455.71811 19.843431 -7.0672147 35.396435 31.201073 -455.71811 0 Loop time of 0.036222 on 1 procs for 13 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 = -455.717629762 -455.71811393 -455.71811393 Force two-norm initial, final = 0.272001 0.0700122 Force max component initial, final = 0.258937 0.0435507 Final line search alpha, max atom move = 1.75184e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025815 | 0.025815 | 0.025815 | 0.0 | 71.27 Neigh | 0.0062749 | 0.0062749 | 0.0062749 | 0.0 | 17.32 Comm | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.11 Other | | 0.00285 | | | 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: 15624 ave 15624 max 15624 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 : 23073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23073 -455.71734 -455.71734 6.5321477 -24.096601 42.00746 1.6855837 -455.71734 0 23089 -455.71791 -455.71791 72.820595 95.076634 55.055492 68.32966 -455.71791 0 Loop time of 0.027679 on 1 procs for 16 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 = -455.717342367 -455.717908754 -455.717908754 Force two-norm initial, final = 0.0721096 0.165017 Force max component initial, final = 0.0516844 0.116983 Final line search alpha, max atom move = 3.41739e-07 3.99777e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02254 | 0.02254 | 0.02254 | 0.0 | 81.43 Neigh | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 7.94 Comm | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002084 | | | 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: 15624 ave 15624 max 15624 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23089 -455.69635 -455.69635 135.10859 70.552864 105.94243 228.83047 -455.69635 0 23100 -455.69689 -455.69689 -229.78517 -256.01944 -204.10375 -229.23233 -455.69689 0 23131 -455.69766 -455.69766 42.251347 45.373959 3.2254763 78.154606 -455.69766 0 Loop time of 0.066138 on 1 procs for 42 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 = -455.696345628 -455.697658747 -455.697658747 Force two-norm initial, final = 0.33317 0.113377 Force max component initial, final = 0.281531 0.0961532 Final line search alpha, max atom move = 9.25556e-07 8.89951e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042356 | 0.042356 | 0.042356 | 0.0 | 64.04 Neigh | 0.017057 | 0.017057 | 0.017057 | 0.0 | 25.79 Comm | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 3.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.09 Other | | 0.004149 | | | 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: 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 : 23131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23131 -455.65777 -455.65777 164.8003 2.4565321 86.652062 405.2923 -455.65777 0 23144 -455.65869 -455.65869 14.757239 -5.3349508 10.739281 38.867387 -455.65869 0 Loop time of 0.032912 on 1 procs for 13 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 = -455.657772028 -455.658689823 -455.658689823 Force two-norm initial, final = 0.524606 0.0620678 Force max component initial, final = 0.498664 0.0478141 Final line search alpha, max atom move = 3.19128e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02208 | 0.02208 | 0.02208 | 0.0 | 67.09 Neigh | 0.0072815 | 0.0072815 | 0.0072815 | 0.0 | 22.12 Comm | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002306 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23144 -455.60499 -455.60499 177.50901 -71.038949 111.83617 491.72979 -455.60499 0 23164 -455.60683 -455.60683 -14.157556 -20.881841 -3.1587553 -18.432072 -455.60683 0 Loop time of 0.0471449 on 1 procs for 20 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 = -455.604985035 -455.606832496 -455.606832496 Force two-norm initial, final = 0.643846 0.0454434 Force max component initial, final = 0.605079 0.0257057 Final line search alpha, max atom move = 4.3112e-06 1.10822e-07 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030384 | 0.030384 | 0.030384 | 0.0 | 64.45 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 24.67 Comm | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003294 | | | 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: 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 = 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 : 23164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23164 -455.5445 -455.5445 178.4349 -91.696953 104.63344 522.36822 -455.5445 0 23191 -455.54782 -455.54782 38.417455 41.915248 35.153634 38.183483 -455.54782 0 Loop time of 0.0471101 on 1 procs for 27 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 = -455.544496291 -455.547820871 -455.547820871 Force two-norm initial, final = 0.695281 0.0902698 Force max component initial, final = 0.642866 0.0516054 Final line search alpha, max atom move = 8.9573e-07 4.62245e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03226 | 0.03226 | 0.03226 | 0.0 | 68.48 Neigh | 0.0097873 | 0.0097873 | 0.0097873 | 0.0 | 20.78 Comm | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003314 | | | 7.03 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: 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 : 23191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23191 -455.51172 -455.51172 173.13447 96.493696 16.119449 406.79027 -455.51172 0 23200 -455.51269 -455.51269 -44.690045 -51.767049 -17.88743 -64.415655 -455.51269 0 23234 -455.51367 -455.51367 67.325909 80.892656 87.43398 33.65109 -455.51367 0 Loop time of 0.0707521 on 1 procs for 43 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 = -455.511724104 -455.513665006 -455.513665006 Force two-norm initial, final = 0.527134 0.15343 Force max component initial, final = 0.500686 0.107641 Final line search alpha, max atom move = 2.70544e-07 2.91217e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046853 | 0.046853 | 0.046853 | 0.0 | 66.22 Neigh | 0.016403 | 0.016403 | 0.016403 | 0.0 | 23.18 Comm | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 3.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.004816 | | | 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: 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 = 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 : 23234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23234 -455.44649 -455.44649 286.89144 36.335197 178.40423 645.93491 -455.44649 0 23292 -455.45037 -455.45037 17.423987 10.574235 31.029968 10.667757 -455.45037 0 Loop time of 0.103619 on 1 procs for 58 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 = -455.446486402 -455.450370382 -455.450370382 Force two-norm initial, final = 0.853379 0.0442247 Force max component initial, final = 0.795099 0.0382036 Final line search alpha, max atom move = 5.54672e-06 2.11905e-07 Iterations, force evaluations = 58 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066855 | 0.066855 | 0.066855 | 0.0 | 64.52 Neigh | 0.025484 | 0.025484 | 0.025484 | 0.0 | 24.59 Comm | 0.0038881 | 0.0038881 | 0.0038881 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.09 Other | | 0.007301 | | | 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: 15624 ave 15624 max 15624 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 : 23292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23292 -455.38851 -455.38851 236.51131 -8.4542481 113.21821 604.76996 -455.38851 0 23300 -455.39061 -455.39061 214.09462 166.11401 -28.893169 505.06302 -455.39061 0 23339 -455.39162 -455.39162 18.334521 19.237818 11.068007 24.697739 -455.39162 0 Loop time of 0.0776498 on 1 procs for 47 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 = -455.388509712 -455.391618516 -455.391618516 Force two-norm initial, final = 0.781987 0.0446388 Force max component initial, final = 0.744585 0.0304011 Final line search alpha, max atom move = 5.01915e-06 1.52588e-07 Iterations, force evaluations = 47 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050475 | 0.050475 | 0.050475 | 0.0 | 65.00 Neigh | 0.018997 | 0.018997 | 0.018997 | 0.0 | 24.46 Comm | 0.0029066 | 0.0029066 | 0.0029066 | 0.0 | 3.74 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005193 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 23339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23339 -455.33749 -455.33749 220.35543 9.1310945 82.926156 569.00903 -455.33749 0 23389 -455.34045 -455.34045 -13.241485 -5.3073343 -5.7721816 -28.644938 -455.34045 0 Loop time of 0.100056 on 1 procs for 50 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 = -455.337492202 -455.340447195 -455.340447195 Force two-norm initial, final = 0.730063 0.044073 Force max component initial, final = 0.700683 0.0352663 Final line search alpha, max atom move = 7.81691e-06 2.75673e-07 Iterations, force evaluations = 50 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06165 | 0.06165 | 0.06165 | 0.0 | 61.62 Neigh | 0.027679 | 0.027679 | 0.027679 | 0.0 | 27.66 Comm | 0.0038385 | 0.0038385 | 0.0038385 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.09 Other | | 0.006801 | | | 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: 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 = 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 : 23389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23389 -455.29568 -455.29568 157.79327 -17.848348 53.9834 437.24475 -455.29568 0 23400 -455.29719 -455.29719 82.295498 64.396185 71.282467 111.20784 -455.29719 0 23449 -455.29924 -455.29924 28.447229 27.736751 17.449828 40.155108 -455.29924 0 Loop time of 0.082386 on 1 procs for 60 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 = -455.295681859 -455.299243883 -455.299243883 Force two-norm initial, final = 0.565483 0.0651136 Force max component initial, final = 0.538529 0.0494512 Final line search alpha, max atom move = 3.03457e-06 1.50063e-07 Iterations, force evaluations = 60 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05367 | 0.05367 | 0.05367 | 0.0 | 65.14 Neigh | 0.020215 | 0.020215 | 0.020215 | 0.0 | 24.54 Comm | 0.003011 | 0.003011 | 0.003011 | 0.0 | 3.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.10 Other | | 0.005387 | | | 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 = 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 : 23449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23449 -455.26553 -455.26553 162.69202 16.709746 65.798425 405.5679 -455.26553 0 23467 -455.26645 -455.26645 12.125388 10.359045 2.3415351 23.675585 -455.26645 0 Loop time of 0.0368092 on 1 procs for 18 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 = -455.265532051 -455.266447506 -455.266447506 Force two-norm initial, final = 0.518792 0.0387336 Force max component initial, final = 0.499582 0.0291598 Final line search alpha, max atom move = 5.76708e-06 1.68167e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025779 | 0.025779 | 0.025779 | 0.0 | 70.03 Neigh | 0.0070567 | 0.0070567 | 0.0070567 | 0.0 | 19.17 Comm | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002658 | | | 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 = 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 : 23467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23467 -455.24309 -455.24309 108.13804 2.3026581 38.001156 284.11031 -455.24309 0 23500 -455.24403 -455.24403 -18.45184 -19.094766 -22.546628 -13.714126 -455.24403 0 23512 -455.24419 -455.24419 60.383753 62.58585 50.924064 67.641345 -455.24419 0 Loop time of 0.0762999 on 1 procs for 45 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 = -455.243085739 -455.244192526 -455.244192526 Force two-norm initial, final = 0.365198 0.13098 Force max component initial, final = 0.350013 0.0833236 Final line search alpha, max atom move = 3.93778e-07 3.2811e-08 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055033 | 0.055033 | 0.055033 | 0.0 | 72.13 Neigh | 0.012554 | 0.012554 | 0.012554 | 0.0 | 16.45 Comm | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 3.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.09 Other | | 0.006047 | | | 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: 15624 ave 15624 max 15624 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 : 23512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23512 -455.23232 -455.23232 113.66978 61.73856 71.1836 208.08719 -455.23232 0 23540 -455.23287 -455.23287 25.478406 15.431283 33.910041 27.093895 -455.23287 0 Loop time of 0.049875 on 1 procs for 28 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 = -455.232320204 -455.232873647 -455.232873647 Force two-norm initial, final = 0.286314 0.0590452 Force max component initial, final = 0.256372 0.0417829 Final line search alpha, max atom move = 1.82596e-06 7.62939e-08 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033943 | 0.033943 | 0.033943 | 0.0 | 68.06 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 21.37 Comm | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003412 | | | 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: 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 = 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 : 23540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23540 -455.23255 -455.23255 34.171175 22.070568 36.903632 43.539325 -455.23255 0 23541 -455.23255 -455.23255 34.171175 22.070568 36.903632 43.539325 -455.23255 0 Loop time of 0.0176861 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 = -455.232546868 -455.232546868 -455.232546868 Force two-norm initial, final = 0.076843 0.076843 Force max component initial, final = 0.0536465 0.0536465 Final line search alpha, max atom move = 1.42216e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014906 | 0.014906 | 0.014906 | 0.0 | 84.28 Neigh | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 4.04 Comm | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001541 | | | 8.72 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: 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 : 23541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23541 -455.24334 -455.24334 -1.3345466 34.543515 22.10833 -60.655485 -455.24334 0 23557 -455.24347 -455.24347 31.719511 6.1545873 12.102815 76.901131 -455.24347 0 Loop time of 0.039587 on 1 procs for 16 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 = -455.243339327 -455.243474495 -455.243474495 Force two-norm initial, final = 0.0982567 0.0972054 Force max component initial, final = 0.074736 0.0947606 Final line search alpha, max atom move = 8.05123e-07 7.62939e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026193 | 0.026193 | 0.026193 | 0.0 | 66.17 Neigh | 0.0093715 | 0.0093715 | 0.0093715 | 0.0 | 23.67 Comm | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002483 | | | 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: 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 = 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 : 23557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23557 -455.26465 -455.26465 -46.029499 22.279454 -18.657241 -141.71071 -455.26465 0 23600 -455.26517 -455.26517 -3.9425331 -4.6223515 -12.725419 5.520171 -455.26517 0 23604 -455.26517 -455.26517 6.6686397 7.6297125 16.831069 -4.4548624 -455.26517 0 Loop time of 0.0744319 on 1 procs for 47 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 = -455.264654927 -455.265166019 -455.265166019 Force two-norm initial, final = 0.192131 0.0252818 Force max component initial, final = 0.174601 0.0207367 Final line search alpha, max atom move = 1.52588e-05 3.16416e-07 Iterations, force evaluations = 47 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053579 | 0.053579 | 0.053579 | 0.0 | 71.98 Neigh | 0.012897 | 0.012897 | 0.012897 | 0.0 | 17.33 Comm | 0.0025544 | 0.0025544 | 0.0025544 | 0.0 | 3.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.005312 | | | 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: 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 = 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 : 23604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23604 -455.29587 -455.29587 -109.25896 24.701307 -27.0113 -325.46689 -455.29587 0 23668 -455.29675 -455.29675 25.93263 36.704005 9.8824101 31.211475 -455.29675 0 Loop time of 0.086827 on 1 procs for 64 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 = -455.295874979 -455.296750355 -455.296750355 Force two-norm initial, final = 0.414637 0.0607172 Force max component initial, final = 0.400982 0.0452117 Final line search alpha, max atom move = 2.45044e-06 1.10789e-07 Iterations, force evaluations = 64 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056447 | 0.056447 | 0.056447 | 0.0 | 65.01 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 25.01 Comm | 0.0032053 | 0.0032053 | 0.0032053 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.07 Other | | 0.005398 | | | 6.22 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: 15624 ave 15624 max 15624 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 = 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 : 23668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23668 -455.33594 -455.33594 -124.36092 50.433922 -44.951137 -378.56554 -455.33594 0 23685 -455.33718 -455.33718 28.286974 32.516864 49.245509 3.0985473 -455.33718 0 Loop time of 0.0322959 on 1 procs for 17 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 = -455.335940753 -455.337178391 -455.337178391 Force two-norm initial, final = 0.490809 0.0778048 Force max component initial, final = 0.466345 0.060657 Final line search alpha, max atom move = 1.25779e-06 7.62939e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025747 | 0.025747 | 0.025747 | 0.0 | 79.72 Neigh | 0.0030468 | 0.0030468 | 0.0030468 | 0.0 | 9.43 Comm | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002439 | | | 7.55 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23685 -455.38347 -455.38347 -152.34637 37.801063 -15.073753 -479.76642 -455.38347 0 23694 -455.3852 -455.3852 3.1117781 6.9580556 -39.147067 41.524345 -455.3852 0 Loop time of 0.0350871 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 = -455.383474707 -455.385198176 -455.385198176 Force two-norm initial, final = 0.612449 0.0954557 Force max component initial, final = 0.590933 0.051161 Final line search alpha, max atom move = 7.92901e-07 4.05656e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025248 | 0.025248 | 0.025248 | 0.0 | 71.96 Neigh | 0.0060182 | 0.0060182 | 0.0060182 | 0.0 | 17.15 Comm | 0.0012228 | 0.0012228 | 0.0012228 | 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 | | 0.002569 | | | 7.32 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: 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 : 23694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23694 -455.43647 -455.43647 -196.50112 7.2277531 -111.05756 -485.67356 -455.43647 0 23700 -455.43912 -455.43912 814.74825 655.6519 1029.5771 759.0157 -455.43912 0 23784 -455.44273 -455.44273 28.061639 30.560956 20.640381 32.983581 -455.44273 0 Loop time of 0.145179 on 1 procs for 90 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 = -455.436471169 -455.442734065 -455.442734065 Force two-norm initial, final = 0.648456 0.0632831 Force max component initial, final = 0.598131 0.0406245 Final line search alpha, max atom move = 1.87803e-06 7.62939e-08 Iterations, force evaluations = 90 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089707 | 0.089707 | 0.089707 | 0.0 | 61.79 Neigh | 0.040598 | 0.040598 | 0.040598 | 0.0 | 27.96 Comm | 0.005692 | 0.005692 | 0.005692 | 0.0 | 3.92 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.08 Other | | 0.009048 | | | 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: 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 = 93 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 : 23784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23784 -455.5007 -455.5007 -183.11217 48.841895 -60.493792 -537.6846 -455.5007 0 23800 -455.50331 -455.50331 -277.17701 -315.02825 -353.01357 -163.4892 -455.50331 0 23843 -455.50409 -455.50409 10.116468 15.273165 7.9086941 7.1675458 -455.50409 0 Loop time of 0.0944679 on 1 procs for 59 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 = -455.500697245 -455.504086618 -455.504086618 Force two-norm initial, final = 0.696068 0.0383217 Force max component initial, final = 0.662045 0.0187987 Final line search alpha, max atom move = 8.11695e-06 1.52588e-07 Iterations, force evaluations = 59 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066241 | 0.066241 | 0.066241 | 0.0 | 70.12 Neigh | 0.017807 | 0.017807 | 0.017807 | 0.0 | 18.85 Comm | 0.0032959 | 0.0032959 | 0.0032959 | 0.0 | 3.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.10 Other | | 0.007008 | | | 7.42 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: 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 = 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 : 23843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23843 -455.56266 -455.56266 -193.29111 53.18889 -76.818244 -556.24397 -455.56266 0 23900 -455.56673 -455.56673 12.465673 14.664772 2.8478923 19.884356 -455.56673 0 23916 -455.56686 -455.56686 18.87531 23.130656 14.409937 19.085338 -455.56686 0 Loop time of 0.108981 on 1 procs for 73 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 = -455.562658799 -455.566862808 -455.566862808 Force two-norm initial, final = 0.723678 0.0441099 Force max component initial, final = 0.684784 0.0284637 Final line search alpha, max atom move = 4.10043e-06 1.16713e-07 Iterations, force evaluations = 73 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067197 | 0.067197 | 0.067197 | 0.0 | 61.66 Neigh | 0.030915 | 0.030915 | 0.030915 | 0.0 | 28.37 Comm | 0.0041997 | 0.0041997 | 0.0041997 | 0.0 | 3.85 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.08 Other | | 0.006568 | | | 6.03 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: 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 = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23916 -455.62224 -455.62224 -173.61203 61.981957 -70.789398 -512.02864 -455.62224 0 23943 -455.62469 -455.62469 59.979333 88.576159 56.301852 35.059987 -455.62469 0 Loop time of 0.059294 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 = -455.622240672 -455.624685709 -455.624685709 Force two-norm initial, final = 0.662648 0.141414 Force max component initial, final = 0.630238 0.108982 Final line search alpha, max atom move = 3.5003e-07 3.8147e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040629 | 0.040629 | 0.040629 | 0.0 | 68.52 Neigh | 0.012436 | 0.012436 | 0.012436 | 0.0 | 20.97 Comm | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.004149 | | | 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: 15624 ave 15624 max 15624 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 : 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 -455.67095 -455.67095 -111.68109 102.88481 -18.724975 -419.20311 -455.67095 0 23960 -455.67247 -455.67247 -36.278828 -6.6384154 -50.738409 -51.459659 -455.67247 0 Loop time of 0.031698 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 = -455.670947955 -455.672471354 -455.672471354 Force two-norm initial, final = 0.547379 0.104021 Force max component initial, final = 0.515891 0.0633459 Final line search alpha, max atom move = 8.13729e-07 5.15463e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023681 | 0.023681 | 0.023681 | 0.0 | 74.71 Neigh | 0.0049016 | 0.0049016 | 0.0049016 | 0.0 | 15.46 Comm | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002061 | | | 6.50 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: 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 = 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 : 23960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23960 -455.7042 -455.7042 -167.27264 -20.747051 -101.29415 -379.77673 -455.7042 0 23994 -455.70667 -455.70667 52.639111 4.7036774 39.372596 113.84106 -455.70667 0 Loop time of 0.06253 on 1 procs for 34 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 = -455.704202993 -455.70667033 -455.70667033 Force two-norm initial, final = 0.496397 0.161579 Force max component initial, final = 0.467339 0.140114 Final line search alpha, max atom move = 3.81882e-07 5.35068e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042026 | 0.042026 | 0.042026 | 0.0 | 67.21 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 22.38 Comm | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004249 | | | 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 = 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 : 23994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23994 -455.72097 -455.72097 -17.977984 -23.889513 26.896646 -56.941084 -455.72097 0 24000 -455.72132 -455.72132 184.52714 346.16646 55.014818 152.40015 -455.72132 0 24034 -455.72262 -455.72262 29.5519 8.7346152 48.585241 31.335844 -455.72262 0 Loop time of 0.060919 on 1 procs for 40 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 = -455.720968941 -455.722624623 -455.722624623 Force two-norm initial, final = 0.111237 0.0786204 Force max component initial, final = 0.0700584 0.0597753 Final line search alpha, max atom move = 1.05978e-06 6.33485e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043983 | 0.043983 | 0.043983 | 0.0 | 72.20 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 17.19 Comm | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 3.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004405 | | | 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: 15624 ave 15624 max 15624 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24034 -455.71593 -455.71593 36.645335 -25.376724 82.166272 53.146458 -455.71593 0 24035 -455.71593 -455.71593 36.645335 -25.376724 82.166272 53.146458 -455.71593 0 Loop time of 0.0154409 on 1 procs for 1 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 = -455.715926612 -455.715926612 -455.715926612 Force two-norm initial, final = 0.131762 0.131762 Force max component initial, final = 0.101091 0.101091 Final line search alpha, max atom move = 3.77354e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013796 | 0.013796 | 0.013796 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001246 | | | 8.07 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: 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 : 24035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24035 -455.68859 -455.68859 117.00726 -69.674853 156.93306 263.76357 -455.68859 0 24053 -455.68956 -455.68956 38.675654 67.61616 29.398552 19.012249 -455.68956 0 Loop time of 0.0338001 on 1 procs for 18 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.688592157 -455.689562411 -455.689562411 Force two-norm initial, final = 0.404774 0.0957211 Force max component initial, final = 0.324513 0.0832187 Final line search alpha, max atom move = 9.16789e-07 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024381 | 0.024381 | 0.024381 | 0.0 | 72.13 Neigh | 0.0059752 | 0.0059752 | 0.0059752 | 0.0 | 17.68 Comm | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002256 | | | 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: 15624 ave 15624 max 15624 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 : 24053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24053 -455.64545 -455.64545 173.31451 5.7110683 131.08222 383.15025 -455.64545 0 24074 -455.64695 -455.64695 36.735515 -7.1705645 25.527279 91.84983 -455.64695 0 Loop time of 0.0444262 on 1 procs for 21 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 = -455.645446996 -455.646946331 -455.646946331 Force two-norm initial, final = 0.518273 0.120871 Force max component initial, final = 0.471424 0.113001 Final line search alpha, max atom move = 5.19479e-07 5.87017e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030501 | 0.030501 | 0.030501 | 0.0 | 68.66 Neigh | 0.0093942 | 0.0093942 | 0.0093942 | 0.0 | 21.15 Comm | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002917 | | | 6.56 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: 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 : 24074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24074 -455.59084 -455.59084 207.18555 -83.992469 137.71981 567.82933 -455.59084 0 24099 -455.59357 -455.59357 14.497777 19.98548 25.700907 -2.1930559 -455.59357 0 Loop time of 0.042417 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 = -455.590841061 -455.593571991 -455.593571991 Force two-norm initial, final = 0.750019 0.0487991 Force max component initial, final = 0.698719 0.0316285 Final line search alpha, max atom move = 4.82437e-06 1.52588e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030958 | 0.030958 | 0.030958 | 0.0 | 72.98 Neigh | 0.0068209 | 0.0068209 | 0.0068209 | 0.0 | 16.08 Comm | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.11 Other | | 0.003167 | | | 7.47 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24099 -455.53203 -455.53203 211.08419 -45.938145 137.79741 541.39329 -455.53203 0 24100 -455.53211 -455.53211 -250.05779 -418.9784 -288.40424 -42.790733 -455.53211 0 24149 -455.53575 -455.53575 33.964189 41.828243 22.669085 37.395239 -455.53575 0 Loop time of 0.0862761 on 1 procs for 50 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 = -455.532032975 -455.535745172 -455.535745172 Force two-norm initial, final = 0.717156 0.0782345 Force max component initial, final = 0.666283 0.051498 Final line search alpha, max atom move = 1.00973e-06 5.19991e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056076 | 0.056076 | 0.056076 | 0.0 | 65.00 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 24.25 Comm | 0.0031505 | 0.0031505 | 0.0031505 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.08 Other | | 0.006042 | | | 7.00 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: 15624 ave 15624 max 15624 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 : 24149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24149 -455.47586 -455.47586 240.77883 4.1972873 123.06734 595.07187 -455.47586 0 24166 -455.47803 -455.47803 24.743975 11.355435 24.642263 38.234228 -455.47803 0 Loop time of 0.03813 on 1 procs for 17 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 = -455.475862858 -455.47803139 -455.47803139 Force two-norm initial, final = 0.770134 0.0661576 Force max component initial, final = 0.732451 0.04705 Final line search alpha, max atom move = 1.62155e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0254 | 0.0254 | 0.0254 | 0.0 | 66.61 Neigh | 0.0089357 | 0.0089357 | 0.0089357 | 0.0 | 23.43 Comm | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.002424 | | | 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 = 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 : 24166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24166 -455.42171 -455.42171 227.72112 -12.99444 111.87512 584.28267 -455.42171 0 24200 -455.42555 -455.42555 -16.238867 -54.402991 28.620279 -22.933889 -455.42555 0 24214 -455.42581 -455.42581 22.510997 31.295847 10.454098 25.783047 -455.42581 0 Loop time of 0.0673909 on 1 procs for 48 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 = -455.421707624 -455.425811397 -455.425811397 Force two-norm initial, final = 0.7598 0.0542826 Force max component initial, final = 0.719286 0.0385406 Final line search alpha, max atom move = 2.98417e-06 1.15012e-07 Iterations, force evaluations = 48 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047143 | 0.047143 | 0.047143 | 0.0 | 69.95 Neigh | 0.013386 | 0.013386 | 0.013386 | 0.0 | 19.86 Comm | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 3.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.004457 | | | 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: 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 = 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 : 24214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24214 -455.37803 -455.37803 198.73921 9.2444159 79.052493 507.92072 -455.37803 0 24279 -455.38059 -455.38059 -1.9942232 -12.008404 -5.872947 11.898681 -455.38059 0 Loop time of 0.0976079 on 1 procs for 65 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 = -455.378027425 -455.38058664 -455.38058664 Force two-norm initial, final = 0.651677 0.0276411 Force max component initial, final = 0.625388 0.0147895 Final line search alpha, max atom move = 1.42151e-05 2.10234e-07 Iterations, force evaluations = 65 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060796 | 0.060796 | 0.060796 | 0.0 | 62.29 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 28.06 Comm | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.07 Other | | 0.005707 | | | 5.85 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: 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 : 24279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24279 -455.34188 -455.34188 140.58438 -36.844217 45.968419 412.62895 -455.34188 0 24300 -455.3432 -455.3432 73.729263 232.56283 -27.632917 16.257879 -455.3432 0 24367 -455.344 -455.344 20.456829 22.483538 10.09767 28.789279 -455.344 0 Loop time of 0.140149 on 1 procs for 88 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 = -455.341883908 -455.343995126 -455.343995126 Force two-norm initial, final = 0.529826 0.0482449 Force max component initial, final = 0.508141 0.0354476 Final line search alpha, max atom move = 4.3046e-06 1.52588e-07 Iterations, force evaluations = 88 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088916 | 0.088916 | 0.088916 | 0.0 | 63.44 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 26.36 Comm | 0.0051019 | 0.0051019 | 0.0051019 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.08 Other | | 0.009049 | | | 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: 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 = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24367 -455.31564 -455.31564 124.76723 -0.66228152 45.905369 329.05859 -455.31564 0 24392 -455.31641 -455.31641 -30.417994 -60.595964 -17.764565 -12.893454 -455.31641 0 Loop time of 0.0604701 on 1 procs for 25 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 = -455.315639231 -455.316407306 -455.316407306 Force two-norm initial, final = 0.420452 0.0840686 Force max component initial, final = 0.405272 0.0746418 Final line search alpha, max atom move = 1.22689e-06 9.15774e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040925 | 0.040925 | 0.040925 | 0.0 | 67.68 Neigh | 0.012879 | 0.012879 | 0.012879 | 0.0 | 21.30 Comm | 0.0022073 | 0.0022073 | 0.0022073 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004406 | | | 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: 15624 ave 15624 max 15624 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 : 24392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24392 -455.29905 -455.29905 36.125169 -74.704336 4.3595783 178.72026 -455.29905 0 24400 -455.29927 -455.29927 120.28601 151.0547 60.612831 149.19049 -455.29927 0 24418 -455.29944 -455.29944 33.243715 25.680504 63.665826 10.384815 -455.29944 0 Loop time of 0.060081 on 1 procs for 26 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 = -455.299052714 -455.299442813 -455.299442813 Force two-norm initial, final = 0.243615 0.0893226 Force max component initial, final = 0.220142 0.0784279 Final line search alpha, max atom move = 9.72791e-07 7.62939e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038486 | 0.038486 | 0.038486 | 0.0 | 64.06 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 24.97 Comm | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 3.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.07 Other | | 0.004263 | | | 7.09 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: 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 = 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 : 24418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24418 -455.29364 -455.29364 62.504348 25.324128 73.210603 88.978313 -455.29364 0 24440 -455.29381 -455.29381 34.243884 56.120484 38.909072 7.7020955 -455.29381 0 Loop time of 0.045069 on 1 procs for 22 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 = -455.293640948 -455.293810179 -455.293810179 Force two-norm initial, final = 0.1471 0.0860356 Force max component initial, final = 0.109603 0.0691349 Final line search alpha, max atom move = 1.09239e-06 7.55224e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032165 | 0.032165 | 0.032165 | 0.0 | 71.37 Neigh | 0.0081024 | 0.0081024 | 0.0081024 | 0.0 | 17.98 Comm | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003221 | | | 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: 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 = 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 : 24440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24440 -455.29963 -455.29963 25.615812 70.731919 35.758035 -29.642517 -455.29963 0 24456 -455.29972 -455.29972 8.211811 18.699555 -15.033258 20.969137 -455.29972 0 Loop time of 0.0372741 on 1 procs for 16 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 = -455.299629822 -455.299722197 -455.299722197 Force two-norm initial, final = 0.106601 0.0443828 Force max component initial, final = 0.0871295 0.0258324 Final line search alpha, max atom move = 5.90683e-06 1.52588e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025732 | 0.025732 | 0.025732 | 0.0 | 69.03 Neigh | 0.0075557 | 0.0075557 | 0.0075557 | 0.0 | 20.27 Comm | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.002569 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24456 -455.31655 -455.31655 -37.871005 44.819725 -30.994234 -127.43851 -455.31655 0 24486 -455.31684 -455.31684 8.7975494 4.439976 3.7216068 18.231065 -455.31684 0 Loop time of 0.050689 on 1 procs for 30 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 = -455.316551442 -455.316837451 -455.316837451 Force two-norm initial, final = 0.181669 0.0251781 Force max component initial, final = 0.156983 0.022459 Final line search alpha, max atom move = 1.56186e-05 3.50777e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037302 | 0.037302 | 0.037302 | 0.0 | 73.59 Neigh | 0.0076964 | 0.0076964 | 0.0076964 | 0.0 | 15.18 Comm | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003846 | | | 7.59 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: 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 = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24486 -455.34365 -455.34365 -75.276771 35.989467 -25.754057 -236.06572 -455.34365 0 24496 -455.34403 -455.34403 37.685045 43.574703 31.765688 37.714745 -455.34403 0 Loop time of 0.025809 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 = -455.343652943 -455.344028573 -455.344028573 Force two-norm initial, final = 0.306292 0.0879954 Force max component initial, final = 0.29078 0.0536653 Final line search alpha, max atom move = 7.65806e-07 4.10972e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020714 | 0.020714 | 0.020714 | 0.0 | 80.26 Neigh | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 8.56 Comm | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.12 Other | | 0.00203 | | | 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: 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 = 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 : 24496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24496 -455.37877 -455.37877 -81.962389 71.647785 -11.585308 -305.94964 -455.37877 0 24500 -455.37899 -455.37899 -447.58964 -598.08163 -453.74297 -290.94432 -455.37899 0 24515 -455.38038 -455.38038 4.9732647 -22.60275 21.89333 15.629214 -455.38038 0 Loop time of 0.0383539 on 1 procs for 19 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 = -455.37877041 -455.380382186 -455.380382186 Force two-norm initial, final = 0.411739 0.0564572 Force max component initial, final = 0.37683 0.0278325 Final line search alpha, max atom move = 2.78498e-06 7.75128e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027305 | 0.027305 | 0.027305 | 0.0 | 71.19 Neigh | 0.0069783 | 0.0069783 | 0.0069783 | 0.0 | 18.19 Comm | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 3.58 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002646 | | | 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: 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 = 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 : 24515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24515 -455.42298 -455.42298 -149.13132 -0.94279128 -36.533956 -409.91723 -455.42298 0 24527 -455.42407 -455.42407 69.656005 -40.745931 154.04046 95.673488 -455.42407 0 Loop time of 0.0333509 on 1 procs for 12 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 = -455.42297755 -455.424069374 -455.424069374 Force two-norm initial, final = 0.521084 0.235626 Force max component initial, final = 0.504834 0.189692 Final line search alpha, max atom move = 1.53465e-07 2.9111e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022966 | 0.022966 | 0.022966 | 0.0 | 68.86 Neigh | 0.0069542 | 0.0069542 | 0.0069542 | 0.0 | 20.85 Comm | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002179 | | | 6.53 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: 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 = 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 : 24527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24527 -455.47114 -455.47114 -108.1758 -28.760197 82.576443 -378.34364 -455.47114 0 24572 -455.47565 -455.47565 27.114331 61.239508 7.1993415 12.904143 -455.47565 0 Loop time of 0.0718892 on 1 procs for 45 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.471143487 -455.475653226 -455.475653226 Force two-norm initial, final = 0.515035 0.0807086 Force max component initial, final = 0.465877 0.0754037 Final line search alpha, max atom move = 1.01181e-06 7.62939e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045776 | 0.045776 | 0.045776 | 0.0 | 63.68 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 26.29 Comm | 0.0027695 | 0.0027695 | 0.0027695 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004383 | | | 6.10 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: 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 = 47 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 : 24572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24572 -455.52831 -455.52831 -167.75988 80.027037 -79.689873 -503.6168 -455.52831 0 24600 -455.53076 -455.53076 43.485361 49.332327 45.405007 35.718748 -455.53076 0 24608 -455.53106 -455.53106 69.638357 78.966324 80.417978 49.53077 -455.53106 0 Loop time of 0.0665631 on 1 procs for 36 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 = -455.528310016 -455.531057615 -455.531057615 Force two-norm initial, final = 0.656438 0.154787 Force max component initial, final = 0.620046 0.0989946 Final line search alpha, max atom move = 3.56847e-07 3.53259e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042386 | 0.042386 | 0.042386 | 0.0 | 63.68 Neigh | 0.017183 | 0.017183 | 0.017183 | 0.0 | 25.81 Comm | 0.0025921 | 0.0025921 | 0.0025921 | 0.0 | 3.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004326 | | | 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: 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 = 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 : 24608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24608 -455.58426 -455.58426 -120.46271 116.20966 -15.346683 -462.2511 -455.58426 0 24656 -455.58819 -455.58819 -34.971959 -60.283894 -51.301395 6.669413 -455.58819 0 Loop time of 0.08584 on 1 procs for 48 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 = -455.584264922 -455.588187495 -455.588187495 Force two-norm initial, final = 0.615741 0.10136 Force max component initial, final = 0.569014 0.074179 Final line search alpha, max atom move = 8.71214e-07 6.46258e-08 Iterations, force evaluations = 48 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053089 | 0.053089 | 0.053089 | 0.0 | 61.85 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 27.57 Comm | 0.0033674 | 0.0033674 | 0.0033674 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.07 Other | | 0.005651 | | | 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: 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 = 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 : 24656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24656 -455.63871 -455.63871 -211.42958 -8.1752188 -152.80121 -473.3123 -455.63871 0 24680 -455.64051 -455.64051 13.739338 35.803798 -6.4504951 11.864712 -455.64051 0 Loop time of 0.044328 on 1 procs for 24 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.638705437 -455.640513412 -455.640513412 Force two-norm initial, final = 0.629795 0.0619908 Force max component initial, final = 0.582573 0.0440537 Final line search alpha, max atom move = 1.73184e-06 7.62939e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032785 | 0.032785 | 0.032785 | 0.0 | 73.96 Neigh | 0.006567 | 0.006567 | 0.006567 | 0.0 | 14.81 Comm | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.10 Other | | 0.003439 | | | 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: 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 : 24680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24680 -455.68164 -455.68164 -136.72617 78.105034 -101.34663 -386.9369 -455.68164 0 24700 -455.68359 -455.68359 65.885767 59.777174 28.784936 109.09519 -455.68359 0 24703 -455.68359 -455.68359 25.483701 37.944816 58.246899 -19.740613 -455.68359 0 Loop time of 0.0422699 on 1 procs for 23 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 = -455.681636132 -455.683591569 -455.683591569 Force two-norm initial, final = 0.51733 0.104837 Force max component initial, final = 0.476181 0.0716807 Final line search alpha, max atom move = 6.7426e-07 4.83315e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031388 | 0.031388 | 0.031388 | 0.0 | 74.26 Neigh | 0.0062363 | 0.0062363 | 0.0062363 | 0.0 | 14.75 Comm | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 3.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.11 Other | | 0.003149 | | | 7.45 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24703 -455.7104 -455.7104 -82.75207 61.843541 -15.801075 -294.29868 -455.7104 0 24736 -455.71268 -455.71268 19.671422 18.42301 39.543014 1.0482405 -455.71268 0 Loop time of 0.0557508 on 1 procs for 33 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 = -455.710403596 -455.712679595 -455.712679595 Force two-norm initial, final = 0.393072 0.0631892 Force max component initial, final = 0.362135 0.0486558 Final line search alpha, max atom move = 2.83573e-06 1.37975e-07 Iterations, force evaluations = 33 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033982 | 0.033982 | 0.033982 | 0.0 | 60.95 Neigh | 0.01611 | 0.01611 | 0.01611 | 0.0 | 28.90 Comm | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003413 | | | 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: 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 = 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 : 24736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24736 -455.72185 -455.72185 -27.073529 33.272891 -0.15429496 -114.33918 -455.72185 0 24739 -455.72186 -455.72186 29.111123 42.824026 30.49916 14.010183 -455.72186 0 Loop time of 0.015656 on 1 procs for 3 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 = -455.721849598 -455.721860677 -455.721860677 Force two-norm initial, final = 0.153053 0.0801692 Force max component initial, final = 0.140683 0.0526862 Final line search alpha, max atom move = 1.44808e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013227 | 0.013227 | 0.013227 | 0.0 | 84.48 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.64 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.00123 | | | 7.86 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24739 -455.71046 -455.71046 58.463043 53.054334 34.843195 87.491601 -455.71046 0 24740 -455.71046 -455.71046 58.463043 53.054334 34.843195 87.491601 -455.71046 0 Loop time of 0.0167611 on 1 procs for 1 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 = -455.710457161 -455.710457161 -455.710457161 Force two-norm initial, final = 0.137126 0.137126 Force max component initial, final = 0.107646 0.107646 Final line search alpha, max atom move = 3.54375e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013839 | 0.013839 | 0.013839 | 0.0 | 82.57 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 5.75 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.16 Other | | 0.001416 | | | 8.45 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24740 -455.67871 -455.67871 158.65801 50.280614 80.201863 345.49156 -455.67871 0 24796 -455.68049 -455.68049 65.878058 55.623654 75.197765 66.812754 -455.68049 0 Loop time of 0.099905 on 1 procs for 56 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.678714376 -455.680494686 -455.680494686 Force two-norm initial, final = 0.452902 0.143698 Force max component initial, final = 0.425077 0.09253 Final line search alpha, max atom move = 3.71468e-07 3.43719e-08 Iterations, force evaluations = 56 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056909 | 0.056909 | 0.056909 | 0.0 | 56.96 Neigh | 0.032746 | 0.032746 | 0.032746 | 0.0 | 32.78 Comm | 0.0040584 | 0.0040584 | 0.0040584 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.006108 | | | 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: 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 = 75 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 : 24796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24796 -455.63162 -455.63162 217.66318 25.605521 149.72054 477.66349 -455.63162 0 24800 -455.63182 -455.63182 -93.365366 -174.96234 -247.83844 142.70468 -455.63182 0 24824 -455.63306 -455.63306 43.043021 10.874651 73.398997 44.855417 -455.63306 0 Loop time of 0.0450728 on 1 procs for 28 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 = -455.631620055 -455.633057585 -455.633057585 Force two-norm initial, final = 0.631632 0.107434 Force max component initial, final = 0.587734 0.090325 Final line search alpha, max atom move = 5.97559e-07 5.39745e-08 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032598 | 0.032598 | 0.032598 | 0.0 | 72.32 Neigh | 0.0075445 | 0.0075445 | 0.0075445 | 0.0 | 16.74 Comm | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 3.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.003314 | | | 7.35 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: 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 = 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 : 24824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24824 -455.57189 -455.57189 228.94586 -46.155595 164.69069 568.30248 -455.57189 0 24848 -455.57443 -455.57443 45.522056 34.936275 42.913022 58.716872 -455.57443 0 Loop time of 0.0585742 on 1 procs for 24 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 = -455.571886376 -455.574429817 -455.574429817 Force two-norm initial, final = 0.752842 0.102135 Force max component initial, final = 0.699345 0.0722393 Final line search alpha, max atom move = 1.05613e-06 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038491 | 0.038491 | 0.038491 | 0.0 | 65.71 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 22.53 Comm | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.004601 | | | 7.85 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: 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 = 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 : 24848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24848 -455.50695 -455.50695 252.25961 -29.803006 137.91241 648.66942 -455.50695 0 24887 -455.51067 -455.51067 13.798855 -8.0900944 28.756888 20.729773 -455.51067 0 Loop time of 0.057277 on 1 procs for 39 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 = -455.506952989 -455.510669358 -455.510669358 Force two-norm initial, final = 0.842264 0.0525838 Force max component initial, final = 0.798352 0.0353993 Final line search alpha, max atom move = 3.26908e-06 1.15723e-07 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039051 | 0.039051 | 0.039051 | 0.0 | 68.18 Neigh | 0.012283 | 0.012283 | 0.012283 | 0.0 | 21.44 Comm | 0.0020974 | 0.0020974 | 0.0020974 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.10 Other | | 0.00379 | | | 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: 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 = 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 : 24887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24887 -455.4764 -455.4764 138.71431 41.600555 5.3492488 369.19312 -455.4764 0 24900 -455.47735 -455.47735 155.28526 92.192325 189.95072 183.71273 -455.47735 0 24922 -455.47782 -455.47782 13.68372 1.4865477 18.193816 21.370797 -455.47782 0 Loop time of 0.0476041 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 = -455.47640281 -455.477824008 -455.477824008 Force two-norm initial, final = 0.468851 0.0386276 Force max component initial, final = 0.454469 0.0263032 Final line search alpha, max atom move = 5.3359e-06 1.40351e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034087 | 0.034087 | 0.034087 | 0.0 | 71.61 Neigh | 0.0084574 | 0.0084574 | 0.0084574 | 0.0 | 17.77 Comm | 0.001646 | 0.001646 | 0.001646 | 0.0 | 3.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003346 | | | 7.03 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: 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 = 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 : 24922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24922 -455.40757 -455.40757 243.81768 -36.463754 100.6561 667.26069 -455.40757 0 24945 -455.41111 -455.41111 29.288696 32.058502 32.627505 23.180082 -455.41111 0 Loop time of 0.0453079 on 1 procs for 23 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 = -455.407574572 -455.41110645 -455.41110645 Force two-norm initial, final = 0.860179 0.0722191 Force max component initial, final = 0.821465 0.0401762 Final line search alpha, max atom move = 2.06945e-06 8.31428e-08 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029132 | 0.029132 | 0.029132 | 0.0 | 64.30 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 25.39 Comm | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003001 | | | 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: 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 = 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 : 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 -455.34673 -455.34673 259.12517 18.403001 111.07062 647.90188 -455.34673 0 25000 -455.35184 -455.35184 306.14953 436.61331 303.79826 178.03702 -455.35184 0 25039 -455.35235 -455.35235 20.781744 -0.96704014 5.2560201 58.056253 -455.35235 0 Loop time of 0.12801 on 1 procs for 94 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.34672858 -455.352347994 -455.352347994 Force two-norm initial, final = 0.834561 0.0747701 Force max component initial, final = 0.797776 0.0714764 Final line search alpha, max atom move = 2.1348e-06 1.52588e-07 Iterations, force evaluations = 94 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081208 | 0.081208 | 0.081208 | 0.0 | 63.44 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 26.29 Comm | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.08 Other | | 0.008318 | | | 6.50 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 87 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -455.2984 -455.2984 228.14544 -3.707359 75.604744 612.53894 -455.2984 0 25097 -455.30138 -455.30138 32.591842 19.623277 53.569096 24.583152 -455.30138 0 Loop time of 0.085294 on 1 procs for 58 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 = -455.298404768 -455.301382151 -455.301382151 Force two-norm initial, final = 0.779059 0.0795164 Force max component initial, final = 0.754388 0.0659924 Final line search alpha, max atom move = 1.46423e-06 9.6628e-08 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052917 | 0.052917 | 0.052917 | 0.0 | 62.04 Neigh | 0.023811 | 0.023811 | 0.023811 | 0.0 | 27.92 Comm | 0.0032589 | 0.0032589 | 0.0032589 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.09 Other | | 0.005233 | | | 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: 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 = 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 : 25097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25097 -455.2583 -455.2583 208.17939 17.223624 115.93821 491.37633 -455.2583 0 25100 -455.25842 -455.25842 97.313043 103.3807 108.38204 80.176389 -455.25842 0 25120 -455.25976 -455.25976 24.305243 46.473555 -28.291423 54.733599 -455.25976 0 Loop time of 0.037605 on 1 procs for 23 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 = -455.258303035 -455.259761217 -455.259761217 Force two-norm initial, final = 0.638679 0.0973524 Force max component initial, final = 0.605278 0.0674132 Final line search alpha, max atom move = 9.62853e-07 6.4909e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026416 | 0.026416 | 0.026416 | 0.0 | 70.25 Neigh | 0.0074019 | 0.0074019 | 0.0074019 | 0.0 | 19.68 Comm | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 3.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002437 | | | 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: 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 : 25120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25120 -455.22675 -455.22675 164.04 43.069809 24.058671 424.99153 -455.22675 0 25160 -455.22815 -455.22815 -17.447701 -8.0792608 -19.209628 -25.054214 -455.22815 0 Loop time of 0.0609181 on 1 procs for 40 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 = -455.226748972 -455.228146924 -455.228146924 Force two-norm initial, final = 0.537851 0.0495594 Force max component initial, final = 0.523588 0.030863 Final line search alpha, max atom move = 5.47415e-06 1.68949e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040049 | 0.040049 | 0.040049 | 0.0 | 65.74 Neigh | 0.014679 | 0.014679 | 0.014679 | 0.0 | 24.10 Comm | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.003926 | | | 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 = 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 : 25160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25160 -455.20631 -455.20631 81.089286 -7.2742457 19.733063 230.80904 -455.20631 0 25199 -455.20698 -455.20698 17.211212 -11.143116 -3.5523032 66.329055 -455.20698 0 Loop time of 0.0670829 on 1 procs for 39 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 = -455.206314558 -455.206980229 -455.206980229 Force two-norm initial, final = 0.296365 0.0838634 Force max component initial, final = 0.284402 0.0817278 Final line search alpha, max atom move = 9.33513e-07 7.62939e-08 Iterations, force evaluations = 39 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041866 | 0.041866 | 0.041866 | 0.0 | 62.41 Neigh | 0.018375 | 0.018375 | 0.018375 | 0.0 | 27.39 Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.10 Other | | 0.004193 | | | 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: 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 = 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 : 25199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25199 -455.196 -455.196 71.179812 -7.0865977 18.134522 202.49151 -455.196 0 25200 -455.196 -455.196 -90.664496 -139.14907 -122.0022 -10.842216 -455.196 0 25215 -455.19617 -455.19617 14.598373 14.276204 15.498729 14.020187 -455.19617 0 Loop time of 0.036629 on 1 procs for 16 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 = -455.195995366 -455.196167076 -455.196167076 Force two-norm initial, final = 0.254013 0.0351278 Force max component initial, final = 0.249526 0.0191004 Final line search alpha, max atom move = 8.06262e-06 1.53999e-07 Iterations, force evaluations = 16 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022151 | 0.022151 | 0.022151 | 0.0 | 60.47 Neigh | 0.010659 | 0.010659 | 0.010659 | 0.0 | 29.10 Comm | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 3.92 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002335 | | | 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: 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 = 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 : 25215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25215 -455.19624 -455.19624 20.365795 20.783978 17.153859 23.159548 -455.19624 0 25217 -455.19624 -455.19624 7.6250618 7.9898332 4.6738621 10.21149 -455.19624 0 Loop time of 0.015542 on 1 procs for 2 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 = -455.196236204 -455.196236371 -455.196236371 Force two-norm initial, final = 0.0471885 0.0244646 Force max component initial, final = 0.0285404 0.0125841 Final line search alpha, max atom move = 1.21255e-05 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012465 | 0.012465 | 0.012465 | 0.0 | 80.20 Neigh | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 9.36 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001132 | | | 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: 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 : 25217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25217 -455.20715 -455.20715 -34.460978 16.213163 -14.075848 -105.52025 -455.20715 0 25233 -455.20722 -455.20722 0.12231503 7.507339 -7.8490785 0.70868463 -455.20722 0 Loop time of 0.0383 on 1 procs for 16 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 = -455.207151832 -455.207218376 -455.207218376 Force two-norm initial, final = 0.135615 0.0178323 Force max component initial, final = 0.130038 0.00967232 Final line search alpha, max atom move = 3.05176e-05 2.95176e-07 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026124 | 0.026124 | 0.026124 | 0.0 | 68.21 Neigh | 0.0081172 | 0.0081172 | 0.0081172 | 0.0 | 21.19 Comm | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002629 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25233 -455.22822 -455.22822 -86.925281 16.200499 -44.621898 -232.35445 -455.22822 0 25250 -455.22857 -455.22857 69.690339 51.746808 75.495679 81.828529 -455.22857 0 Loop time of 0.0372701 on 1 procs for 17 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 = -455.228216278 -455.228570552 -455.228570552 Force two-norm initial, final = 0.30056 0.153429 Force max component initial, final = 0.286332 0.100846 Final line search alpha, max atom move = 3.89355e-07 3.92649e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027483 | 0.027483 | 0.027483 | 0.0 | 73.74 Neigh | 0.0057697 | 0.0057697 | 0.0057697 | 0.0 | 15.48 Comm | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002741 | | | 7.35 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: 15624 ave 15624 max 15624 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 : 25250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25250 -455.25854 -455.25854 -56.105748 59.511569 25.120957 -252.94977 -455.25854 0 25259 -455.25957 -455.25957 6.0050358 -18.628827 -2.8932079 39.537143 -455.25957 0 Loop time of 0.0317249 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 = -455.25854415 -455.259569099 -455.259569099 Force two-norm initial, final = 0.344089 0.0720483 Force max component initial, final = 0.311676 0.048725 Final line search alpha, max atom move = 1.97685e-06 9.6322e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021119 | 0.021119 | 0.021119 | 0.0 | 66.57 Neigh | 0.00736 | 0.00736 | 0.00736 | 0.0 | 23.20 Comm | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002043 | | | 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: 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 : 25259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25259 -455.29764 -455.29764 -152.57428 -15.033574 -62.453555 -380.2357 -455.29764 0 25284 -455.30037 -455.30037 29.787199 34.783986 36.76982 17.807792 -455.30037 0 Loop time of 0.0447762 on 1 procs for 25 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 = -455.297639653 -455.300367722 -455.300367722 Force two-norm initial, final = 0.501859 0.0750565 Force max component initial, final = 0.468479 0.0452956 Final line search alpha, max atom move = 1.07693e-06 4.87803e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030668 | 0.030668 | 0.030668 | 0.0 | 68.49 Neigh | 0.0095351 | 0.0095351 | 0.0095351 | 0.0 | 21.29 Comm | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.002905 | | | 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: 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 = 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 : 25284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25284 -455.34726 -455.34726 -160.84826 32.81961 -30.25016 -485.11424 -455.34726 0 25300 -455.34964 -455.34964 29.348998 67.654441 -2.3722667 22.764821 -455.34964 0 25327 -455.35037 -455.35037 14.371729 65.19002 -2.2731363 -19.801698 -455.35037 0 Loop time of 0.073777 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 = -455.347262535 -455.350366229 -455.350366229 Force two-norm initial, final = 0.620816 0.0859385 Force max component initial, final = 0.597593 0.0802865 Final line search alpha, max atom move = 1.2583e-06 1.01025e-07 Iterations, force evaluations = 43 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055152 | 0.055152 | 0.055152 | 0.0 | 74.76 Neigh | 0.0099232 | 0.0099232 | 0.0099232 | 0.0 | 13.45 Comm | 0.0030286 | 0.0030286 | 0.0030286 | 0.0 | 4.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.09 Other | | 0.005587 | | | 7.57 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25327 -455.40471 -455.40471 -199.28875 61.588483 -75.294764 -584.15996 -455.40471 0 25359 -455.40785 -455.40785 7.0046331 -4.8626414 9.8183468 16.058194 -455.40785 0 Loop time of 0.0604429 on 1 procs for 32 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 = -455.404706765 -455.407848294 -455.407848294 Force two-norm initial, final = 0.753362 0.0432813 Force max component initial, final = 0.719485 0.0197835 Final line search alpha, max atom move = 3.85645e-06 7.62939e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041521 | 0.041521 | 0.041521 | 0.0 | 68.69 Neigh | 0.012535 | 0.012535 | 0.012535 | 0.0 | 20.74 Comm | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004149 | | | 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: 15624 ave 15624 max 15624 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 : 25359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25359 -455.467 -455.467 -211.95292 5.8168422 -65.652465 -576.02313 -455.467 0 25400 -455.47204 -455.47204 -27.95249 -29.160647 4.4521479 -59.148972 -455.47204 0 25429 -455.47266 -455.47266 -16.959082 -38.970085 -3.5843697 -8.3227912 -455.47266 0 Loop time of 0.11009 on 1 procs for 70 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 = -455.467002194 -455.472661701 -455.472661701 Force two-norm initial, final = 0.74517 0.0573382 Force max component initial, final = 0.709335 0.0479698 Final line search alpha, max atom move = 2.41294e-06 1.15748e-07 Iterations, force evaluations = 70 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070229 | 0.070229 | 0.070229 | 0.0 | 63.79 Neigh | 0.028431 | 0.028431 | 0.028431 | 0.0 | 25.83 Comm | 0.0041413 | 0.0041413 | 0.0041413 | 0.0 | 3.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.11 Other | | 0.007148 | | | 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: 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 = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25429 -455.53515 -455.53515 -233.42025 -5.5943174 -81.780779 -612.88566 -455.53515 0 25469 -455.5389 -455.5389 32.348446 35.42374 12.731724 48.889873 -455.5389 0 Loop time of 0.0669339 on 1 procs for 40 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 = -455.535148991 -455.538899463 -455.538899463 Force two-norm initial, final = 0.789496 0.0862071 Force max component initial, final = 0.754586 0.0602089 Final line search alpha, max atom move = 1.04048e-06 6.26461e-08 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044857 | 0.044857 | 0.044857 | 0.0 | 67.02 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 22.45 Comm | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.004547 | | | 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: 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 = 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 : 25469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25469 -455.59837 -455.59837 -173.95678 65.954262 -63.018718 -524.80589 -455.59837 0 25500 -455.60201 -455.60201 -26.100612 153.51044 -152.96661 -78.845671 -455.60201 0 25521 -455.60244 -455.60244 11.17259 24.204075 -7.593958 16.907652 -455.60244 0 Loop time of 0.072824 on 1 procs for 52 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 = -455.598365798 -455.602435469 -455.602435469 Force two-norm initial, final = 0.688737 0.0456324 Force max component initial, final = 0.646006 0.0297815 Final line search alpha, max atom move = 5.12357e-06 1.52588e-07 Iterations, force evaluations = 52 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053889 | 0.053889 | 0.053889 | 0.0 | 74.00 Neigh | 0.011366 | 0.011366 | 0.011366 | 0.0 | 15.61 Comm | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.10 Other | | 0.005061 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25521 -455.65428 -455.65428 -180.41816 25.900963 -73.353187 -493.80225 -455.65428 0 25547 -455.65709 -455.65709 61.10611 72.444744 22.830862 88.042725 -455.65709 0 Loop time of 0.0544081 on 1 procs for 26 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 = -455.654283427 -455.657087205 -455.657087205 Force two-norm initial, final = 0.639575 0.14844 Force max component initial, final = 0.607747 0.108386 Final line search alpha, max atom move = 3.51956e-07 3.8147e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037138 | 0.037138 | 0.037138 | 0.0 | 68.26 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 21.05 Comm | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003883 | | | 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: 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 = 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 : 25547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25547 -455.69595 -455.69595 -97.238978 39.432728 -20.027518 -311.12215 -455.69595 0 25600 -455.70031 -455.70031 -27.276811 202.50954 -6.134267 -278.20571 -455.70031 0 25610 -455.70048 -455.70048 61.910623 48.757343 60.538335 76.436191 -455.70048 0 Loop time of 0.0904472 on 1 procs for 63 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 = -455.695950182 -455.700478325 -455.700478325 Force two-norm initial, final = 0.414855 0.136715 Force max component initial, final = 0.382845 0.0940715 Final line search alpha, max atom move = 5.47327e-07 5.14878e-08 Iterations, force evaluations = 63 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056913 | 0.056913 | 0.056913 | 0.0 | 62.92 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 27.35 Comm | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.005316 | | | 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: 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 : 25610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25610 -455.72329 -455.72329 -42.910506 -5.7661652 54.380681 -177.34603 -455.72329 0 25633 -455.72399 -455.72399 28.464877 30.392764 30.231542 24.770326 -455.72399 0 Loop time of 0.0378189 on 1 procs for 23 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 = -455.723291002 -455.723991522 -455.723991522 Force two-norm initial, final = 0.244507 0.0650739 Force max component initial, final = 0.218201 0.0373911 Final line search alpha, max atom move = 1.50435e-06 5.62491e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027671 | 0.027671 | 0.027671 | 0.0 | 73.17 Neigh | 0.0063832 | 0.0063832 | 0.0063832 | 0.0 | 16.88 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002501 | | | 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: 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 : 25633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25633 -455.72631 -455.72631 -0.56502798 -31.256178 69.501668 -39.940574 -455.72631 0 25642 -455.72639 -455.72639 6.1128683 15.577383 -2.8983718 5.6595931 -455.72639 0 Loop time of 0.0271232 on 1 procs for 9 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 = -455.726310397 -455.726393959 -455.726393959 Force two-norm initial, final = 0.110534 0.0276855 Force max component initial, final = 0.0855081 0.019166 Final line search alpha, max atom move = 1.52588e-05 2.9245e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019942 | 0.019942 | 0.019942 | 0.0 | 73.52 Neigh | 0.0042174 | 0.0042174 | 0.0042174 | 0.0 | 15.55 Comm | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002017 | | | 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: 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 : 25642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25642 -455.70804 -455.70804 53.304193 -51.153751 78.945432 132.1209 -455.70804 0 25659 -455.70833 -455.70833 45.312392 67.548095 38.581343 29.807738 -455.70833 0 Loop time of 0.0382512 on 1 procs for 17 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 = -455.708038032 -455.708331184 -455.708331184 Force two-norm initial, final = 0.208457 0.103997 Force max component initial, final = 0.162548 0.0831198 Final line search alpha, max atom move = 7.89725e-07 6.56418e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026304 | 0.026304 | 0.026304 | 0.0 | 68.77 Neigh | 0.0079849 | 0.0079849 | 0.0079849 | 0.0 | 20.87 Comm | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00257 | | | 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: 15624 ave 15624 max 15624 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 : 25659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25659 -455.67197 -455.67197 154.2644 -9.6730677 150.20324 322.26304 -455.67197 0 25676 -455.67293 -455.67293 57.137244 38.508362 63.988828 68.914542 -455.67293 0 Loop time of 0.041477 on 1 procs for 17 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 = -455.671968172 -455.672932322 -455.672932322 Force two-norm initial, final = 0.453076 0.127038 Force max component initial, final = 0.396482 0.084776 Final line search alpha, max atom move = 6.07362e-07 5.14897e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027805 | 0.027805 | 0.027805 | 0.0 | 67.04 Neigh | 0.0091956 | 0.0091956 | 0.0091956 | 0.0 | 22.17 Comm | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002944 | | | 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: 15624 ave 15624 max 15624 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 : 25676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25676 -455.62333 -455.62333 210.49882 -45.409714 189.05324 487.85294 -455.62333 0 25697 -455.62528 -455.62528 7.5718351 19.267279 14.916537 -11.468311 -455.62528 0 Loop time of 0.0544109 on 1 procs for 21 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 = -455.623330924 -455.625277281 -455.625277281 Force two-norm initial, final = 0.666604 0.0459855 Force max component initial, final = 0.60025 0.0237168 Final line search alpha, max atom move = 3.21688e-06 7.62939e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03467 | 0.03467 | 0.03467 | 0.0 | 63.72 Neigh | 0.013761 | 0.013761 | 0.013761 | 0.0 | 25.29 Comm | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.003881 | | | 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: 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 = 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 : 25697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25697 -455.56847 -455.56847 191.17487 -53.441926 138.38972 488.57681 -455.56847 0 25700 -455.56865 -455.56865 145.85086 156.16854 159.41486 121.96917 -455.56865 0 25745 -455.57179 -455.57179 23.472214 19.446553 26.451372 24.518718 -455.57179 0 Loop time of 0.0833671 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 = -455.568466826 -455.571788504 -455.571788504 Force two-norm initial, final = 0.657379 0.0563555 Force max component initial, final = 0.601225 0.032553 Final line search alpha, max atom move = 2.04773e-06 6.66599e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055739 | 0.055739 | 0.055739 | 0.0 | 66.86 Neigh | 0.018543 | 0.018543 | 0.018543 | 0.0 | 22.24 Comm | 0.0030544 | 0.0030544 | 0.0030544 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.00595 | | | 7.14 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: 15624 ave 15624 max 15624 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 : 25745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25745 -455.51499 -455.51499 222.19264 -24.858719 138.02586 553.41078 -455.51499 0 25787 -455.51768 -455.51768 2.4804001 9.4846572 -12.275075 10.231618 -455.51768 0 Loop time of 0.0762219 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.514988244 -455.517683436 -455.517683436 Force two-norm initial, final = 0.722122 0.0298662 Force max component initial, final = 0.681098 0.0151094 Final line search alpha, max atom move = 1.09907e-05 1.66064e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048392 | 0.048392 | 0.048392 | 0.0 | 63.49 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 26.22 Comm | 0.0028169 | 0.0028169 | 0.0028169 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.10 Other | | 0.004949 | | | 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: 15624 ave 15624 max 15624 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 : 25787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25787 -455.46471 -455.46471 196.88135 -19.396512 82.870895 527.16967 -455.46471 0 25800 -455.46672 -455.46672 -418.70247 -491.40902 -367.75441 -396.94399 -455.46672 0 25841 -455.46745 -455.46745 11.051995 11.836119 12.115044 9.2048208 -455.46745 0 Loop time of 0.0782139 on 1 procs for 54 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 = -455.464714881 -455.467445483 -455.467445483 Force two-norm initial, final = 0.678046 0.0268262 Force max component initial, final = 0.64891 0.0149159 Final line search alpha, max atom move = 1.1e-05 1.64075e-07 Iterations, force evaluations = 54 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052293 | 0.052293 | 0.052293 | 0.0 | 66.86 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 22.80 Comm | 0.0027828 | 0.0027828 | 0.0027828 | 0.0 | 3.56 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.10 Other | | 0.005207 | | | 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 = 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 : 25841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25841 -455.42163 -455.42163 181.37788 -16.273663 86.86968 473.53763 -455.42163 0 25858 -455.4231 -455.4231 22.549893 32.923856 21.784825 12.940998 -455.4231 0 Loop time of 0.03758 on 1 procs for 17 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 = -455.421627437 -455.423099429 -455.423099429 Force two-norm initial, final = 0.610752 0.0615389 Force max component initial, final = 0.582981 0.0405452 Final line search alpha, max atom move = 1.75573e-06 7.11864e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026307 | 0.026307 | 0.026307 | 0.0 | 70.00 Neigh | 0.0071764 | 0.0071764 | 0.0071764 | 0.0 | 19.10 Comm | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.0028 | | | 7.45 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25858 -455.38503 -455.38503 160.55587 -1.0143116 77.182384 405.49953 -455.38503 0 25900 -455.38716 -455.38716 -9.7706671 -21.632682 11.775007 -19.454326 -455.38716 0 25915 -455.38735 -455.38735 16.779682 14.730103 13.923842 21.6851 -455.38735 0 Loop time of 0.091217 on 1 procs for 57 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 = -455.385032052 -455.387352194 -455.387352194 Force two-norm initial, final = 0.529511 0.0411784 Force max component initial, final = 0.49928 0.0266971 Final line search alpha, max atom move = 3.42289e-06 9.13812e-08 Iterations, force evaluations = 57 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059244 | 0.059244 | 0.059244 | 0.0 | 64.95 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 24.80 Comm | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 3.67 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.11 Other | | 0.005897 | | | 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 = 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 : 25915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25915 -455.35972 -455.35972 116.52659 -15.429078 50.452306 314.55655 -455.35972 0 25970 -455.36108 -455.36108 3.4531738 -1.6070241 0.54949787 11.417048 -455.36108 0 Loop time of 0.094593 on 1 procs for 55 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 = -455.359718001 -455.361080014 -455.361080014 Force two-norm initial, final = 0.40254 0.0198442 Force max component initial, final = 0.387354 0.0140579 Final line search alpha, max atom move = 3.05176e-05 4.29012e-07 Iterations, force evaluations = 55 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061088 | 0.061088 | 0.061088 | 0.0 | 64.58 Neigh | 0.023454 | 0.023454 | 0.023454 | 0.0 | 24.79 Comm | 0.0034761 | 0.0034761 | 0.0034761 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.006498 | | | 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: 15624 ave 15624 max 15624 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 : 25970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25970 -455.34448 -455.34448 65.577416 -20.899119 21.528045 196.10332 -455.34448 0 26000 -455.34485 -455.34485 -25.120438 -37.60816 -24.528819 -13.224337 -455.34485 0 26022 -455.34495 -455.34495 27.737584 38.635714 11.315166 33.261871 -455.34495 0 Loop time of 0.0845511 on 1 procs for 52 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 = -455.344477444 -455.344945542 -455.344945542 Force two-norm initial, final = 0.25006 0.0670273 Force max component initial, final = 0.241511 0.0475874 Final line search alpha, max atom move = 2.55452e-06 1.21563e-07 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054925 | 0.054925 | 0.054925 | 0.0 | 64.96 Neigh | 0.02055 | 0.02055 | 0.02055 | 0.0 | 24.31 Comm | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 3.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.09 Other | | 0.005804 | | | 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 = 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 : 26022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26022 -455.3398 -455.3398 55.241675 36.986107 19.94635 108.79257 -455.3398 0 26046 -455.33994 -455.33994 12.073234 6.8487754 9.8151319 19.555795 -455.33994 0 Loop time of 0.0391212 on 1 procs for 24 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 = -455.339800609 -455.339940559 -455.339940559 Force two-norm initial, final = 0.145195 0.0372345 Force max component initial, final = 0.133989 0.0240844 Final line search alpha, max atom move = 6.67535e-06 1.60772e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027974 | 0.027974 | 0.027974 | 0.0 | 71.51 Neigh | 0.0071239 | 0.0071239 | 0.0071239 | 0.0 | 18.21 Comm | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002651 | | | 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: 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 = 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 : 26046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26046 -455.34628 -455.34628 5.6893489 24.670555 7.6866728 -15.289181 -455.34628 0 26058 -455.34629 -455.34629 46.646291 40.43389 41.337814 58.16717 -455.34629 0 Loop time of 0.0384028 on 1 procs for 12 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 = -455.34627626 -455.346290646 -455.346290646 Force two-norm initial, final = 0.046107 0.103813 Force max component initial, final = 0.0303853 0.0716425 Final line search alpha, max atom move = 7.37857e-07 5.28619e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026574 | 0.026574 | 0.026574 | 0.0 | 69.20 Neigh | 0.0076282 | 0.0076282 | 0.0076282 | 0.0 | 19.86 Comm | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.002814 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using '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 -455.36344 -455.36344 6.0414111 73.618443 27.581437 -83.075647 -455.36344 0 26075 -455.36373 -455.36373 2.7309963 1.7681548 -5.9073178 12.332152 -455.36373 0 Loop time of 0.0391281 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 = -455.36344447 -455.363726442 -455.363726442 Force two-norm initial, final = 0.154075 0.0233346 Force max component initial, final = 0.102317 0.0151895 Final line search alpha, max atom move = 1.3718e-05 2.0837e-07 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027337 | 0.027337 | 0.027337 | 0.0 | 69.87 Neigh | 0.0076585 | 0.0076585 | 0.0076585 | 0.0 | 19.57 Comm | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002652 | | | 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: 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 = 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 : 26075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26075 -455.39075 -455.39075 -74.548241 42.105919 -33.945905 -231.80474 -455.39075 0 26085 -455.39103 -455.39103 39.094348 48.054197 40.619058 28.60979 -455.39103 0 Loop time of 0.0281591 on 1 procs for 10 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.3907467 -455.391025904 -455.391025904 Force two-norm initial, final = 0.301483 0.0931056 Force max component initial, final = 0.285488 0.0591725 Final line search alpha, max atom move = 1.0478e-06 6.20009e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020201 | 0.020201 | 0.020201 | 0.0 | 71.74 Neigh | 0.004957 | 0.004957 | 0.004957 | 0.0 | 17.60 Comm | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001958 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26085 -455.42557 -455.42557 -74.043513 83.960042 -3.4286371 -302.66194 -455.42557 0 26095 -455.42685 -455.42685 33.010375 -2.7495666 52.81324 48.967452 -455.42685 0 Loop time of 0.0228701 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 = -455.425565509 -455.426854629 -455.426854629 Force two-norm initial, final = 0.411783 0.105061 Force max component initial, final = 0.372725 0.0650328 Final line search alpha, max atom move = 6.09794e-07 3.96566e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018813 | 0.018813 | 0.018813 | 0.0 | 82.26 Neigh | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 7.10 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001701 | | | 7.44 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: 15624 ave 15624 max 15624 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 : 26095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26095 -455.46759 -455.46759 -112.93497 23.57713 -8.566432 -353.81561 -455.46759 0 26100 -455.46904 -455.46904 -398.5413 -855.30285 -541.09854 200.77749 -455.46904 0 26126 -455.47083 -455.47083 47.802877 23.072827 33.507059 86.828745 -455.47083 0 Loop time of 0.0613589 on 1 procs for 31 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 = -455.467590687 -455.470825474 -455.470825474 Force two-norm initial, final = 0.469992 0.123143 Force max component initial, final = 0.43568 0.106935 Final line search alpha, max atom move = 4.68541e-07 5.01036e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041393 | 0.041393 | 0.041393 | 0.0 | 67.46 Neigh | 0.013432 | 0.013432 | 0.013432 | 0.0 | 21.89 Comm | 0.0022407 | 0.0022407 | 0.0022407 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.004229 | | | 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: 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 = 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 : 26126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26126 -455.51736 -455.51736 -125.58291 42.941924 -46.826293 -372.86435 -455.51736 0 26178 -455.52024 -455.52024 8.3050025 -1.3501545 24.956558 1.3086041 -455.52024 0 Loop time of 0.0780571 on 1 procs for 52 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 = -455.517359915 -455.520243996 -455.520243996 Force two-norm initial, final = 0.498986 0.0379594 Force max component initial, final = 0.459071 0.030723 Final line search alpha, max atom move = 4.96657e-06 1.52588e-07 Iterations, force evaluations = 52 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053728 | 0.053728 | 0.053728 | 0.0 | 68.83 Neigh | 0.016048 | 0.016048 | 0.016048 | 0.0 | 20.56 Comm | 0.002804 | 0.002804 | 0.002804 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.10 Other | | 0.0054 | | | 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: 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 : 26178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26178 -455.57017 -455.57017 -176.61631 24.549165 -70.600509 -483.79759 -455.57017 0 26200 -455.57244 -455.57244 32.650501 30.374806 48.358499 19.218198 -455.57244 0 Loop time of 0.0419881 on 1 procs for 22 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 = -455.570166735 -455.572441423 -455.572441423 Force two-norm initial, final = 0.626722 0.0853647 Force max component initial, final = 0.595579 0.0595216 Final line search alpha, max atom move = 1.21175e-06 7.21252e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028516 | 0.028516 | 0.028516 | 0.0 | 67.92 Neigh | 0.0093229 | 0.0093229 | 0.0093229 | 0.0 | 22.20 Comm | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Other | | 0.002638 | | | 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: 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 = 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 : 26200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26200 -455.62171 -455.62171 -144.71576 74.497961 -57.769979 -450.87526 -455.62171 0 26263 -455.62552 -455.62552 31.727882 20.927499 18.203486 56.052661 -455.62552 0 Loop time of 0.0999191 on 1 procs for 63 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.621706861 -455.625522566 -455.625522566 Force two-norm initial, final = 0.588047 0.0796748 Force max component initial, final = 0.554961 0.0690082 Final line search alpha, max atom move = 1.34545e-06 9.28468e-08 Iterations, force evaluations = 63 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063281 | 0.063281 | 0.063281 | 0.0 | 63.33 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 26.28 Comm | 0.003835 | 0.003835 | 0.003835 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.07 Other | | 0.006476 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 26263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26263 -455.67022 -455.67022 -125.9766 81.464506 -92.909318 -366.485 -455.67022 0 26284 -455.67199 -455.67199 9.7790316 0.74913478 6.4017266 22.186233 -455.67199 0 Loop time of 0.0395131 on 1 procs for 21 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 = -455.670223473 -455.671992958 -455.671992958 Force two-norm initial, final = 0.495731 0.0495096 Force max component initial, final = 0.451024 0.0273091 Final line search alpha, max atom move = 2.75779e-06 7.53129e-08 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027707 | 0.027707 | 0.027707 | 0.0 | 70.12 Neigh | 0.0074992 | 0.0074992 | 0.0074992 | 0.0 | 18.98 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002867 | | | 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: 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 : 26284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26284 -455.70606 -455.70606 -115.72217 57.080784 -97.409151 -306.83815 -455.70606 0 26300 -455.70707 -455.70707 -72.546992 -303.35073 -14.719692 100.42945 -455.70707 0 26307 -455.70739 -455.70739 68.084516 67.242094 72.149929 64.861524 -455.70739 0 Loop time of 0.0386069 on 1 procs for 23 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 = -455.706057153 -455.707390843 -455.707390843 Force two-norm initial, final = 0.416756 0.157462 Force max component initial, final = 0.377578 0.0887808 Final line search alpha, max atom move = 2.52409e-07 2.2409e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03028 | 0.03028 | 0.03028 | 0.0 | 78.43 Neigh | 0.0041103 | 0.0041103 | 0.0041103 | 0.0 | 10.65 Comm | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 3.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.11 Other | | 0.00299 | | | 7.74 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: 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 : 26307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26307 -455.72563 -455.72563 -6.3887395 113.74005 -7.5617063 -125.34457 -455.72563 0 26318 -455.7262 -455.7262 10.734263 2.6242939 0.97045539 28.60804 -455.7262 0 Loop time of 0.0313079 on 1 procs for 11 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 = -455.725629206 -455.726199779 -455.726199779 Force two-norm initial, final = 0.230311 0.048535 Force max component initial, final = 0.154223 0.0352041 Final line search alpha, max atom move = 4.33438e-06 1.52588e-07 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021224 | 0.021224 | 0.021224 | 0.0 | 67.79 Neigh | 0.006777 | 0.006777 | 0.006777 | 0.0 | 21.65 Comm | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002136 | | | 6.82 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 = 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 : 26318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26318 -455.72492 -455.72492 5.9177881 44.550259 -41.041479 14.244584 -455.72492 0 26319 -455.72492 -455.72492 5.9177881 44.550259 -41.041479 14.244584 -455.72492 0 Loop time of 0.014657 on 1 procs for 1 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 = -455.724920698 -455.724920698 -455.724920698 Force two-norm initial, final = 0.0839256 0.0839256 Force max component initial, final = 0.0548132 0.0548132 Final line search alpha, max atom move = 1.39189e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013029 | 0.013029 | 0.013029 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001219 | | | 8.31 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26319 -455.7027 -455.7027 77.236372 80.538242 -39.413688 190.58456 -455.7027 0 26343 -455.70329 -455.70329 54.915044 64.403542 34.931994 65.409595 -455.70329 0 Loop time of 0.0436339 on 1 procs for 24 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 = -455.702695889 -455.703287824 -455.703287824 Force two-norm initial, final = 0.269789 0.124523 Force max component initial, final = 0.234489 0.0804703 Final line search alpha, max atom move = 6.09699e-07 4.90626e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029656 | 0.029656 | 0.029656 | 0.0 | 67.97 Neigh | 0.0093863 | 0.0093863 | 0.0093863 | 0.0 | 21.51 Comm | 0.001581 | 0.001581 | 0.001581 | 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 | | 0.002968 | | | 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 = 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 : 26343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26343 -455.66159 -455.66159 190.03183 79.376999 74.329688 416.3888 -455.66159 0 26373 -455.66274 -455.66274 4.4949148 -17.868196 -1.0795841 32.432525 -455.66274 0 Loop time of 0.0574851 on 1 procs for 30 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 = -455.661594361 -455.662743732 -455.662743732 Force two-norm initial, final = 0.54155 0.0536662 Force max component initial, final = 0.512322 0.0399002 Final line search alpha, max atom move = 3.82288e-06 1.52534e-07 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036799 | 0.036799 | 0.036799 | 0.0 | 64.01 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 25.60 Comm | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003686 | | | 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: 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 = 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 : 26373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26373 -455.60534 -455.60534 184.4488 -36.553752 65.78862 524.11153 -455.60534 0 26386 -455.60721 -455.60721 17.163795 -0.70657319 10.846778 41.351181 -455.60721 0 Loop time of 0.0288119 on 1 procs for 13 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 = -455.605343202 -455.607208095 -455.607208095 Force two-norm initial, final = 0.67535 0.0733826 Force max component initial, final = 0.644944 0.0508725 Final line search alpha, max atom move = 1.49971e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020105 | 0.020105 | 0.020105 | 0.0 | 69.78 Neigh | 0.0057292 | 0.0057292 | 0.0057292 | 0.0 | 19.88 Comm | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.11 Other | | 0.001895 | | | 6.58 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26386 -455.53949 -455.53949 221.47073 -52.33633 91.025981 625.72254 -455.53949 0 26400 -455.54219 -455.54219 -42.302038 -337.93331 -120.67819 331.70539 -455.54219 0 26422 -455.54289 -455.54289 3.5791743 -6.0562376 8.4524516 8.341309 -455.54289 0 Loop time of 0.0600071 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.539494336 -455.542886176 -455.542886176 Force two-norm initial, final = 0.802078 0.0266755 Force max component initial, final = 0.770078 0.0104041 Final line search alpha, max atom move = 1.52588e-05 1.58755e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03959 | 0.03959 | 0.03959 | 0.0 | 65.98 Neigh | 0.013891 | 0.013891 | 0.013891 | 0.0 | 23.15 Comm | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 3.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004133 | | | 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: 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 = 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 : 26422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26422 -455.47133 -455.47133 222.88721 -64.234648 92.041312 640.85498 -455.47133 0 26467 -455.47497 -455.47497 55.9671 41.031416 55.201104 71.66878 -455.47497 0 Loop time of 0.0748198 on 1 procs for 45 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 = -455.471333093 -455.474965504 -455.474965504 Force two-norm initial, final = 0.826087 0.124311 Force max component initial, final = 0.788831 0.0881925 Final line search alpha, max atom move = 5.62466e-07 4.96052e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047485 | 0.047485 | 0.047485 | 0.0 | 63.47 Neigh | 0.019098 | 0.019098 | 0.019098 | 0.0 | 25.53 Comm | 0.0029864 | 0.0029864 | 0.0029864 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005187 | | | 6.93 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: 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 = 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 : 26467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26467 -455.44282 -455.44282 170.6913 85.729078 30.136474 396.20835 -455.44282 0 26500 -455.44394 -455.44394 16.572825 9.0899602 16.835903 23.792613 -455.44394 0 Loop time of 0.0648122 on 1 procs for 33 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 = -455.442817147 -455.443938761 -455.443938761 Force two-norm initial, final = 0.511841 0.04068 Force max component initial, final = 0.487764 0.0292868 Final line search alpha, max atom move = 5.21012e-06 1.52588e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045271 | 0.045271 | 0.045271 | 0.0 | 69.85 Neigh | 0.011982 | 0.011982 | 0.011982 | 0.0 | 18.49 Comm | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.15 Other | | 0.005175 | | | 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: 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 = 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 : 26500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26500 -455.37107 -455.37107 259.38915 -21.627645 94.885626 704.90948 -455.37107 0 26554 -455.37591 -455.37591 3.7433947 7.4742085 9.0075266 -5.251551 -455.37591 0 Loop time of 0.0747671 on 1 procs for 54 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 = -455.37106775 -455.375908049 -455.375908049 Force two-norm initial, final = 0.905956 0.0268803 Force max component initial, final = 0.867901 0.011093 Final line search alpha, max atom move = 1.52588e-05 1.69265e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04947 | 0.04947 | 0.04947 | 0.0 | 66.17 Neigh | 0.017694 | 0.017694 | 0.017694 | 0.0 | 23.66 Comm | 0.0026855 | 0.0026855 | 0.0026855 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.004853 | | | 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: 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 = 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 : 26554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26554 -455.31117 -455.31117 242.29457 3.1794267 85.578712 638.12558 -455.31117 0 26600 -455.31518 -455.31518 -1.0881962 -10.211044 -1.1217238 8.0681787 -455.31518 0 26601 -455.31518 -455.31518 -1.0881962 -10.211044 -1.1217238 8.0681787 -455.31518 0 Loop time of 0.0714569 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 = -455.311167689 -455.315183717 -455.315183717 Force two-norm initial, final = 0.822626 0.0264087 Force max component initial, final = 0.785842 0.0125793 Final line search alpha, max atom move = 1.21784e-05 1.53195e-07 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049152 | 0.049152 | 0.049152 | 0.0 | 68.79 Neigh | 0.014687 | 0.014687 | 0.014687 | 0.0 | 20.55 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.005082 | | | 7.11 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 = 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 : 26601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26601 -455.26075 -455.26075 215.45142 -6.1456068 71.35959 581.14026 -455.26075 0 26659 -455.26459 -455.26459 5.320408 8.7259244 -4.2242731 11.459573 -455.26459 0 Loop time of 0.0921409 on 1 procs for 58 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.260750017 -455.264585283 -455.264585283 Force two-norm initial, final = 0.746068 0.0330489 Force max component initial, final = 0.715816 0.014113 Final line search alpha, max atom move = 5.78847e-06 8.16927e-08 Iterations, force evaluations = 58 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061752 | 0.061752 | 0.061752 | 0.0 | 67.02 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 22.38 Comm | 0.0033619 | 0.0033619 | 0.0033619 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.09 Other | | 0.006328 | | | 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: 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 = 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 : 26659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26659 -455.22186 -455.22186 187.47868 12.611602 61.225893 488.59853 -455.22186 0 26700 -455.22394 -455.22394 -16.999317 -28.580748 -0.86836131 -21.548841 -455.22394 0 26727 -455.22435 -455.22435 8.132439 4.6650953 5.3646268 14.367595 -455.22435 0 Loop time of 0.101152 on 1 procs for 68 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.22185565 -455.224353936 -455.224353936 Force two-norm initial, final = 0.627143 0.0406157 Force max component initial, final = 0.601946 0.0176986 Final line search alpha, max atom move = 4.31073e-06 7.62939e-08 Iterations, force evaluations = 68 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068741 | 0.068741 | 0.068741 | 0.0 | 67.96 Neigh | 0.021531 | 0.021531 | 0.021531 | 0.0 | 21.29 Comm | 0.0036576 | 0.0036576 | 0.0036576 | 0.0 | 3.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.09 Other | | 0.007111 | | | 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: 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 = 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 : 26727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26727 -455.19309 -455.19309 149.72867 8.4962939 59.898087 380.79162 -455.19309 0 26757 -455.19389 -455.19389 33.89615 28.890627 24.65475 48.143072 -455.19389 0 Loop time of 0.0454271 on 1 procs for 30 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 = -455.19309307 -455.193888267 -455.193888267 Force two-norm initial, final = 0.483539 0.0769099 Force max component initial, final = 0.469213 0.0593143 Final line search alpha, max atom move = 1.18401e-06 7.0229e-08 Iterations, force evaluations = 30 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031802 | 0.031802 | 0.031802 | 0.0 | 70.01 Neigh | 0.0088968 | 0.0088968 | 0.0088968 | 0.0 | 19.58 Comm | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.13 Other | | 0.003083 | | | 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 = 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 : 26757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26757 -455.17288 -455.17288 134.64076 34.301811 64.806468 304.814 -455.17288 0 26799 -455.17381 -455.17381 32.96579 45.685083 22.160511 31.051776 -455.17381 0 Loop time of 0.0679729 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.172882907 -455.173812123 -455.173812123 Force two-norm initial, final = 0.395486 0.0750825 Force max component initial, final = 0.375632 0.0563086 Final line search alpha, max atom move = 1.52851e-06 8.60682e-08 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043246 | 0.043246 | 0.043246 | 0.0 | 63.62 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 26.00 Comm | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.004367 | | | 6.42 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 = 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 : 26799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26799 -455.16377 -455.16377 85.648703 52.881258 43.63165 160.4332 -455.16377 0 26800 -455.16377 -455.16377 -1.3695936 -28.456106 -36.419034 60.76636 -455.16377 0 26801 -455.16377 -455.16377 -1.3695936 -28.456106 -36.419034 60.76636 -455.16377 0 Loop time of 0.0199771 on 1 procs for 2 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 = -455.163765156 -455.163765318 -455.163765318 Force two-norm initial, final = 0.218475 0.101799 Force max component initial, final = 0.197728 0.0748936 Final line search alpha, max atom move = 1.0187e-06 7.62939e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016263 | 0.016263 | 0.016263 | 0.0 | 81.41 Neigh | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 6.96 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 3.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001676 | | | 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: 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 : 26801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26801 -455.16421 -455.16421 1.3490569 -22.293679 -36.297008 62.637857 -455.16421 0 26803 -455.16421 -455.16421 -3.0977914 -8.0057006 -14.287916 13.000243 -455.16421 0 Loop time of 0.0166819 on 1 procs for 2 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 = -455.164210697 -455.164212659 -455.164212659 Force two-norm initial, final = 0.101321 0.0466332 Force max component initial, final = 0.0772028 0.0176108 Final line search alpha, max atom move = 4.33222e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01353 | 0.01353 | 0.01353 | 0.0 | 81.10 Neigh | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 8.65 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001206 | | | 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: 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 : 26803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26803 -455.17509 -455.17509 -50.742655 -3.56539 -35.645517 -113.01706 -455.17509 0 26836 -455.17519 -455.17519 10.135352 -0.99068912 9.8643447 21.532401 -455.17519 0 Loop time of 0.0486519 on 1 procs for 33 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 = -455.175091801 -455.175188587 -455.175188587 Force two-norm initial, final = 0.146991 0.0314827 Force max component initial, final = 0.139297 0.0265408 Final line search alpha, max atom move = 1.02478e-05 2.71984e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036292 | 0.036292 | 0.036292 | 0.0 | 74.59 Neigh | 0.007283 | 0.007283 | 0.007283 | 0.0 | 14.97 Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003378 | | | 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: 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 = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26836 -455.19565 -455.19565 -83.769792 1.6489618 -30.375529 -222.58281 -455.19565 0 26854 -455.19607 -455.19607 2.8660602 -9.4374618 9.9157734 8.119869 -455.19607 0 Loop time of 0.0440919 on 1 procs for 18 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.195648666 -455.196074508 -455.196074508 Force two-norm initial, final = 0.287275 0.0264036 Force max component initial, final = 0.274329 0.01222 Final line search alpha, max atom move = 1.26552e-05 1.54646e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029632 | 0.029632 | 0.029632 | 0.0 | 67.21 Neigh | 0.0096824 | 0.0096824 | 0.0096824 | 0.0 | 21.96 Comm | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003138 | | | 7.12 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: 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 : 26854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26854 -455.22569 -455.22569 -131.1934 -8.2661686 -45.007781 -340.30625 -455.22569 0 26900 -455.22688 -455.22688 -57.79487 -32.556179 -88.017855 -52.810577 -455.22688 0 26907 -455.22689 -455.22689 -4.9351607 3.6917113 -2.3524817 -16.144712 -455.22689 0 Loop time of 0.0793281 on 1 procs for 53 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 = -455.225687353 -455.226894243 -455.226894243 Force two-norm initial, final = 0.436091 0.0218064 Force max component initial, final = 0.419386 0.0198981 Final line search alpha, max atom move = 1.52588e-05 3.0362e-07 Iterations, force evaluations = 53 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051775 | 0.051775 | 0.051775 | 0.0 | 65.27 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 24.68 Comm | 0.0029783 | 0.0029783 | 0.0029783 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.004912 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 26907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26907 -455.26554 -455.26554 -174.58696 1.3770801 -67.343317 -457.79465 -455.26554 0 26919 -455.26675 -455.26675 26.953424 -43.958657 90.842511 33.976418 -455.26675 0 Loop time of 0.0306549 on 1 procs for 12 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 = -455.265542619 -455.266746713 -455.266746713 Force two-norm initial, final = 0.58688 0.144 Force max component initial, final = 0.564107 0.111927 Final line search alpha, max atom move = 2.94332e-07 3.29437e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022879 | 0.022879 | 0.022879 | 0.0 | 74.63 Neigh | 0.0044827 | 0.0044827 | 0.0044827 | 0.0 | 14.62 Comm | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002225 | | | 7.26 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26919 -455.31242 -455.31242 -170.74247 -55.559385 20.050992 -476.719 -455.31242 0 26939 -455.31636 -455.31636 43.548166 57.844056 16.447542 56.3529 -455.31636 0 Loop time of 0.0456688 on 1 procs for 20 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 = -455.312423495 -455.316357613 -455.316357613 Force two-norm initial, final = 0.628182 0.121359 Force max component initial, final = 0.587335 0.0712519 Final line search alpha, max atom move = 6.2715e-07 4.46857e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032979 | 0.032979 | 0.032979 | 0.0 | 72.21 Neigh | 0.007808 | 0.007808 | 0.007808 | 0.0 | 17.10 Comm | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.11 Other | | 0.003299 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26939 -455.37149 -455.37149 -180.48348 46.464112 -57.938898 -529.97566 -455.37149 0 27000 -455.37658 -455.37658 -16.273408 13.761577 -39.489306 -23.092495 -455.37658 0 27008 -455.37671 -455.37671 12.96708 0.50199582 27.186014 11.213231 -455.37671 0 Loop time of 0.0996699 on 1 procs for 69 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.371486521 -455.376705939 -455.376705939 Force two-norm initial, final = 0.679531 0.0401829 Force max component initial, final = 0.652805 0.0334812 Final line search alpha, max atom move = 4.26466e-06 1.42786e-07 Iterations, force evaluations = 69 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067672 | 0.067672 | 0.067672 | 0.0 | 67.90 Neigh | 0.021557 | 0.021557 | 0.021557 | 0.0 | 21.63 Comm | 0.0036745 | 0.0036745 | 0.0036745 | 0.0 | 3.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.09 Other | | 0.006662 | | | 6.68 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: 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 = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27008 -455.43891 -455.43891 -219.2839 7.3526056 -47.561157 -617.64315 -455.43891 0 27077 -455.4434 -455.4434 -10.765296 -13.620681 -6.3216081 -12.353599 -455.4434 0 Loop time of 0.103474 on 1 procs for 69 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 = -455.438913389 -455.443396073 -455.443396073 Force two-norm initial, final = 0.789535 0.0346562 Force max component initial, final = 0.760646 0.0167676 Final line search alpha, max atom move = 7.62939e-06 1.27927e-07 Iterations, force evaluations = 69 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067087 | 0.067087 | 0.067087 | 0.0 | 64.83 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 24.95 Comm | 0.003813 | 0.003813 | 0.003813 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.09 Other | | 0.006673 | | | 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: 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 = 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 : 27077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27077 -455.50919 -455.50919 -239.39124 14.848355 -79.748722 -653.27336 -455.50919 0 27100 -455.51246 -455.51246 118.65374 138.63479 265.00604 -47.679619 -455.51246 0 27113 -455.51292 -455.51292 31.189822 33.432125 29.385237 30.752105 -455.51292 0 Loop time of 0.0578868 on 1 procs for 36 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 = -455.509185693 -455.512923542 -455.512923542 Force two-norm initial, final = 0.83377 0.0753553 Force max component initial, final = 0.804367 0.0411454 Final line search alpha, max atom move = 1.31241e-06 5.39995e-08 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038138 | 0.038138 | 0.038138 | 0.0 | 65.88 Neigh | 0.013808 | 0.013808 | 0.013808 | 0.0 | 23.85 Comm | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.17 Other | | 0.00369 | | | 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: 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 = 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 : 27113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27113 -455.57682 -455.57682 -189.55266 57.80651 -38.847893 -587.61661 -455.57682 0 27165 -455.58169 -455.58169 39.389024 27.296029 28.143954 62.727089 -455.58169 0 Loop time of 0.083653 on 1 procs for 52 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 = -455.576815936 -455.581694186 -455.581694186 Force two-norm initial, final = 0.75208 0.0963378 Force max component initial, final = 0.723365 0.0772423 Final line search alpha, max atom move = 1.11944e-06 8.64679e-08 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056731 | 0.056731 | 0.056731 | 0.0 | 67.82 Neigh | 0.018482 | 0.018482 | 0.018482 | 0.0 | 22.09 Comm | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.09 Other | | 0.005485 | | | 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: 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 = 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 : 27165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27165 -455.63892 -455.63892 -170.27375 18.968866 -28.9841 -500.80603 -455.63892 0 27191 -455.64238 -455.64238 -36.050252 -18.855566 -26.295012 -63.000177 -455.64238 0 Loop time of 0.053395 on 1 procs for 26 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 = -455.638918696 -455.642377153 -455.642377153 Force two-norm initial, final = 0.649092 0.0953207 Force max component initial, final = 0.616385 0.0775583 Final line search alpha, max atom move = 1.52253e-06 1.18085e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036865 | 0.036865 | 0.036865 | 0.0 | 69.04 Neigh | 0.010703 | 0.010703 | 0.010703 | 0.0 | 20.04 Comm | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.00384 | | | 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: 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 = 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 : 27191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27191 -455.68812 -455.68812 -219.81203 -68.186386 -61.954231 -529.29546 -455.68812 0 27200 -455.68985 -455.68985 116.64238 96.416267 62.492105 191.01877 -455.68985 0 27272 -455.69341 -455.69341 39.649691 41.194544 36.715789 41.038741 -455.69341 0 Loop time of 0.115892 on 1 procs for 81 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 = -455.688119171 -455.693414594 -455.693414594 Force two-norm initial, final = 0.679266 0.0891547 Force max component initial, final = 0.65137 0.0506766 Final line search alpha, max atom move = 1.3161e-06 6.66954e-08 Iterations, force evaluations = 81 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076524 | 0.076524 | 0.076524 | 0.0 | 66.03 Neigh | 0.027625 | 0.027625 | 0.027625 | 0.0 | 23.84 Comm | 0.004122 | 0.004122 | 0.004122 | 0.0 | 3.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.08 Other | | 0.007511 | | | 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: 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 = 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 : 27272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27272 -455.72448 -455.72448 -97.740355 -37.374494 36.876022 -292.72259 -455.72448 0 27293 -455.72533 -455.72533 13.472848 19.549531 27.114939 -6.2459282 -455.72533 0 Loop time of 0.032388 on 1 procs for 21 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 = -455.724479108 -455.725332393 -455.725332393 Force two-norm initial, final = 0.37703 0.0504326 Force max component initial, final = 0.360163 0.0333561 Final line search alpha, max atom move = 4.56307e-06 1.52206e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025455 | 0.025455 | 0.025455 | 0.0 | 78.59 Neigh | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 11.47 Comm | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002219 | | | 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: 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 = 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 : 27293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27293 -455.73626 -455.73626 -51.424408 -69.896573 70.820979 -155.19763 -455.73626 0 27300 -455.73643 -455.73643 -38.739996 -114.66912 -18.159741 16.608877 -455.73643 0 27365 -455.73791 -455.73791 39.83877 41.53484 8.6626157 69.318855 -455.73791 0 Loop time of 0.105876 on 1 procs for 72 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 = -455.736260285 -455.737909167 -455.737909167 Force two-norm initial, final = 0.234984 0.100207 Force max component initial, final = 0.190939 0.0852918 Final line search alpha, max atom move = 6.52069e-07 5.56161e-08 Iterations, force evaluations = 72 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067199 | 0.067199 | 0.067199 | 0.0 | 63.47 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 26.72 Comm | 0.0039096 | 0.0039096 | 0.0039096 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.08 Other | | 0.006371 | | | 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: 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 = 74 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 : 27365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27365 -455.72808 -455.72808 53.370472 -51.437791 98.163997 113.38521 -455.72808 0 27368 -455.72809 -455.72809 52.564943 28.301028 70.194462 59.199339 -455.72809 0 Loop time of 0.0184488 on 1 procs for 3 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.728077714 -455.728087094 -455.728087094 Force two-norm initial, final = 0.196722 0.120921 Force max component initial, final = 0.139488 0.0863497 Final line search alpha, max atom move = 6.81446e-07 5.88426e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015029 | 0.015029 | 0.015029 | 0.0 | 81.47 Neigh | 0.001524 | 0.001524 | 0.001524 | 0.0 | 8.26 Comm | 0.00055504 | 0.00055504 | 0.00055504 | 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 | | 0.00132 | | | 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: 15624 ave 15624 max 15624 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 : 27368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27368 -455.69898 -455.69898 135.5737 -68.759336 192.61934 282.86111 -455.69898 0 27385 -455.69983 -455.69983 35.727032 52.5361 19.803492 34.841504 -455.69983 0 Loop time of 0.0379419 on 1 procs for 17 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 = -455.698978809 -455.699826705 -455.699826705 Force two-norm initial, final = 0.443446 0.0830163 Force max component initial, final = 0.347979 0.064654 Final line search alpha, max atom move = 1.13211e-06 7.31952e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024986 | 0.024986 | 0.024986 | 0.0 | 65.85 Neigh | 0.0090189 | 0.0090189 | 0.0090189 | 0.0 | 23.77 Comm | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002535 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 27385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27385 -455.65643 -455.65643 170.48812 -42.908092 156.71816 397.6543 -455.65643 0 27400 -455.65783 -455.65783 -74.798682 -265.36148 21.261924 19.703512 -455.65783 0 27431 -455.65811 -455.65811 -4.1933243 -23.62665 -14.573694 25.620371 -455.65811 0 Loop time of 0.0803452 on 1 procs for 46 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.656429456 -455.658108343 -455.658108343 Force two-norm initial, final = 0.547072 0.049132 Force max component initial, final = 0.489233 0.031517 Final line search alpha, max atom move = 4.84145e-06 1.52588e-07 Iterations, force evaluations = 46 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052921 | 0.052921 | 0.052921 | 0.0 | 65.87 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 23.75 Comm | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.10 Other | | 0.005325 | | | 6.63 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 = 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 : 27431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27431 -455.60678 -455.60678 167.01078 -100.14679 121.19199 479.98713 -455.60678 0 27450 -455.6085 -455.6085 17.198586 8.8813518 9.5903601 33.124047 -455.6085 0 Loop time of 0.0344539 on 1 procs for 19 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 = -455.606777819 -455.608504855 -455.608504855 Force two-norm initial, final = 0.639827 0.0531917 Force max component initial, final = 0.590599 0.0407476 Final line search alpha, max atom move = 2.88822e-06 1.17688e-07 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024052 | 0.024052 | 0.024052 | 0.0 | 69.81 Neigh | 0.0068972 | 0.0068972 | 0.0068972 | 0.0 | 20.02 Comm | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Other | | 0.002284 | | | 6.63 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 = 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 : 27450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27450 -455.55433 -455.55433 209.1722 -44.888303 134.51747 537.88744 -455.55433 0 27500 -455.55784 -455.55784 51.652486 65.490992 45.232252 44.234213 -455.55784 0 Loop time of 0.0786259 on 1 procs for 50 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 = -455.55433344 -455.557843094 -455.557843094 Force two-norm initial, final = 0.709143 0.113604 Force max component initial, final = 0.661915 0.0806222 Final line search alpha, max atom move = 9.46315e-07 7.62939e-08 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053694 | 0.053694 | 0.053694 | 0.0 | 68.29 Neigh | 0.016696 | 0.016696 | 0.016696 | 0.0 | 21.24 Comm | 0.0027826 | 0.0027826 | 0.0027826 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.10 Other | | 0.005376 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 27500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27500 -455.5071 -455.5071 241.4312 28.900862 152.03158 543.36115 -455.5071 0 27547 -455.50997 -455.50997 22.838297 19.813486 17.332445 31.368961 -455.50997 0 Loop time of 0.0714171 on 1 procs for 47 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 = -455.507097046 -455.509967657 -455.509967657 Force two-norm initial, final = 0.715608 0.0558071 Force max component initial, final = 0.668735 0.0386006 Final line search alpha, max atom move = 2.38644e-06 9.2118e-08 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046123 | 0.046123 | 0.046123 | 0.0 | 64.58 Neigh | 0.01825 | 0.01825 | 0.01825 | 0.0 | 25.55 Comm | 0.0026312 | 0.0026312 | 0.0026312 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.004354 | | | 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: 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 = 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 : 27547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27547 -455.46568 -455.46568 189.80692 -16.090293 102.00912 483.50195 -455.46568 0 27594 -455.46805 -455.46805 30.728786 50.746075 -2.8908753 44.331157 -455.46805 0 Loop time of 0.0867462 on 1 procs for 47 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 = -455.465678289 -455.468045947 -455.468045947 Force two-norm initial, final = 0.627248 0.0861083 Force max component initial, final = 0.595162 0.0624844 Final line search alpha, max atom move = 9.59536e-07 5.99561e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052492 | 0.052492 | 0.052492 | 0.0 | 60.51 Neigh | 0.024952 | 0.024952 | 0.024952 | 0.0 | 28.76 Comm | 0.0037925 | 0.0037925 | 0.0037925 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.005436 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 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 -455.43219 -455.43219 164.5457 12.850683 59.476687 421.30972 -455.43219 0 27600 -455.43291 -455.43291 -526.26009 -662.2366 -711.73919 -204.80448 -455.43291 0 27625 -455.43336 -455.43336 26.399801 44.800473 10.508208 23.890723 -455.43336 0 Loop time of 0.059268 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 = -455.43218822 -455.433355758 -455.433355758 Force two-norm initial, final = 0.538935 0.0670202 Force max component initial, final = 0.518675 0.0551667 Final line search alpha, max atom move = 1.45712e-06 8.03847e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038266 | 0.038266 | 0.038266 | 0.0 | 64.56 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 25.31 Comm | 0.002162 | 0.002162 | 0.002162 | 0.0 | 3.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.06 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.003758 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 27625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27625 -455.40685 -455.40685 123.98459 9.6077618 52.491741 309.85427 -455.40685 0 27650 -455.40767 -455.40767 28.213127 17.753662 32.932232 33.953486 -455.40767 0 Loop time of 0.0506921 on 1 procs for 25 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 = -455.406847098 -455.407665449 -455.407665449 Force two-norm initial, final = 0.399109 0.0657512 Force max component initial, final = 0.381504 0.0417999 Final line search alpha, max atom move = 1.82522e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035127 | 0.035127 | 0.035127 | 0.0 | 69.30 Neigh | 0.010188 | 0.010188 | 0.010188 | 0.0 | 20.10 Comm | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.11 Other | | 0.003495 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27650 -455.39183 -455.39183 90.139115 -4.3649494 57.575195 217.2071 -455.39183 0 27700 -455.39297 -455.39297 -22.052771 -9.2212182 -23.147458 -33.789637 -455.39297 0 27720 -455.39306 -455.39306 24.128772 26.585302 17.949409 27.851606 -455.39306 0 Loop time of 0.116119 on 1 procs for 70 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 = -455.391829387 -455.393060542 -455.393060542 Force two-norm initial, final = 0.282942 0.0582721 Force max component initial, final = 0.267455 0.0342925 Final line search alpha, max atom move = 2.40114e-06 8.23413e-08 Iterations, force evaluations = 70 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076128 | 0.076128 | 0.076128 | 0.0 | 65.56 Neigh | 0.027451 | 0.027451 | 0.027451 | 0.0 | 23.64 Comm | 0.0043547 | 0.0043547 | 0.0043547 | 0.0 | 3.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.09 Other | | 0.00805 | | | 6.93 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: 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 = 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 : 27720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27720 -455.38861 -455.38861 52.027131 25.219924 27.972227 102.88924 -455.38861 0 27721 -455.38861 -455.38861 52.027131 25.219924 27.972227 102.88924 -455.38861 0 Loop time of 0.0149519 on 1 procs for 1 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.388614994 -455.388614994 -455.388614994 Force two-norm initial, final = 0.139841 0.139841 Force max component initial, final = 0.126699 0.126699 Final line search alpha, max atom move = 6.02169e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012476 | 0.012476 | 0.012476 | 0.0 | 83.44 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 4.66 Comm | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.13 Other | | 0.001294 | | | 8.66 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: 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 : 27721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27721 -455.39539 -455.39539 47.551545 46.056853 25.096856 71.500927 -455.39539 0 27722 -455.39539 -455.39539 47.551545 46.056853 25.096856 71.500927 -455.39539 0 Loop time of 0.0149369 on 1 procs for 1 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.395385599 -455.395385599 -455.395385599 Force two-norm initial, final = 0.11219 0.11219 Force max component initial, final = 0.0880468 0.0880468 Final line search alpha, max atom move = 8.66516e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012532 | 0.012532 | 0.012532 | 0.0 | 83.90 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.81 Comm | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.15 Other | | 0.001231 | | | 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: 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 : 27722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27722 -455.41276 -455.41276 9.4763476 84.244378 8.5024332 -64.317768 -455.41276 0 27733 -455.41287 -455.41287 15.926243 20.262889 21.6275 5.8883402 -455.41287 0 Loop time of 0.030977 on 1 procs for 11 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 = -455.412755999 -455.412866879 -455.412866879 Force two-norm initial, final = 0.136484 0.0394282 Force max component initial, final = 0.103739 0.0266326 Final line search alpha, max atom move = 4.50156e-06 1.19888e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020854 | 0.020854 | 0.020854 | 0.0 | 67.32 Neigh | 0.0068772 | 0.0068772 | 0.0068772 | 0.0 | 22.20 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002098 | | | 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: 15624 ave 15624 max 15624 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 : 27733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27733 -455.43951 -455.43951 -58.029121 66.022224 -11.067421 -229.04217 -455.43951 0 27743 -455.43988 -455.43988 32.355866 40.40746 31.561018 25.099121 -455.43988 0 Loop time of 0.0258379 on 1 procs for 10 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 = -455.439514103 -455.439876922 -455.439876922 Force two-norm initial, final = 0.304383 0.081098 Force max component initial, final = 0.282041 0.0497489 Final line search alpha, max atom move = 1.10494e-06 5.49697e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018771 | 0.018771 | 0.018771 | 0.0 | 72.65 Neigh | 0.0043833 | 0.0043833 | 0.0043833 | 0.0 | 16.96 Comm | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001729 | | | 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: 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 : 27743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27743 -455.47382 -455.47382 -77.15347 82.174425 -18.975772 -294.65906 -455.47382 0 27761 -455.47533 -455.47533 34.254344 33.501281 44.225801 25.03595 -455.47533 0 Loop time of 0.036823 on 1 procs for 18 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 = -455.473815256 -455.475325385 -455.475325385 Force two-norm initial, final = 0.402707 0.0843972 Force max component initial, final = 0.362817 0.05445 Final line search alpha, max atom move = 9.83073e-07 5.35284e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027385 | 0.027385 | 0.027385 | 0.0 | 74.37 Neigh | 0.0054371 | 0.0054371 | 0.0054371 | 0.0 | 14.77 Comm | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002741 | | | 7.44 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: 15600 ave 15600 max 15600 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 : 27761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27761 -455.51552 -455.51552 -108.5953 66.621655 -26.447438 -365.96012 -455.51552 0 27800 -455.51793 -455.51793 14.706287 -30.699388 58.063034 16.755216 -455.51793 0 27811 -455.51802 -455.51802 1.0509814 -1.2006323 0.046538149 4.3070385 -455.51802 0 Loop time of 0.079915 on 1 procs for 50 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 = -455.515523567 -455.518022088 -455.518022088 Force two-norm initial, final = 0.481704 0.0215348 Force max component initial, final = 0.450566 0.0053036 Final line search alpha, max atom move = 1.52588e-05 8.09266e-08 Iterations, force evaluations = 50 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051779 | 0.051779 | 0.051779 | 0.0 | 64.79 Neigh | 0.020094 | 0.020094 | 0.020094 | 0.0 | 25.14 Comm | 0.0029819 | 0.0029819 | 0.0029819 | 0.0 | 3.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.08 Other | | 0.00497 | | | 6.22 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: 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 : 27811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27811 -455.56358 -455.56358 -167.78888 26.859459 -91.41903 -438.80707 -455.56358 0 27835 -455.56505 -455.56505 17.673352 13.214801 7.1079294 32.697325 -455.56505 0 Loop time of 0.055295 on 1 procs for 24 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 = -455.563577323 -455.565046008 -455.565046008 Force two-norm initial, final = 0.568616 0.0531119 Force max component initial, final = 0.540198 0.0402603 Final line search alpha, max atom move = 4.1354e-06 1.66492e-07 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036288 | 0.036288 | 0.036288 | 0.0 | 65.63 Neigh | 0.01322 | 0.01322 | 0.01322 | 0.0 | 23.91 Comm | 0.0020123 | 0.0020123 | 0.0020123 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003726 | | | 6.74 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: 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 = 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 : 27835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27835 -455.61192 -455.61192 -157.67177 45.825145 -99.124898 -419.71555 -455.61192 0 27900 -455.615 -455.615 -10.117867 121.52918 -100.35202 -51.530767 -455.615 0 27903 -455.61504 -455.61504 -11.786205 -22.018398 -14.738429 1.3982107 -455.61504 0 Loop time of 0.0968409 on 1 procs for 68 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 = -455.611918982 -455.615038296 -455.615038296 Force two-norm initial, final = 0.555322 0.0457671 Force max component initial, final = 0.516624 0.0270936 Final line search alpha, max atom move = 3.84883e-06 1.04279e-07 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062401 | 0.062401 | 0.062401 | 0.0 | 64.44 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 25.25 Comm | 0.0036213 | 0.0036213 | 0.0036213 | 0.0 | 3.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.07 Other | | 0.006279 | | | 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 = 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 : 27903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27903 -455.66037 -455.66037 -175.45417 32.262016 -132.26449 -426.36004 -455.66037 0 27939 -455.66263 -455.66263 11.267178 11.380158 17.961807 4.4595676 -455.66263 0 Loop time of 0.0602322 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 = -455.660370748 -455.66262779 -455.66262779 Force two-norm initial, final = 0.574582 0.0365529 Force max component initial, final = 0.52474 0.0221047 Final line search alpha, max atom move = 7.5595e-06 1.67101e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042315 | 0.042315 | 0.042315 | 0.0 | 70.25 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 18.88 Comm | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004343 | | | 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: 15600 ave 15600 max 15600 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 : 27939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27939 -455.70143 -455.70143 -126.29798 83.166206 -103.49125 -358.56891 -455.70143 0 27959 -455.7026 -455.7026 -1.1928213 34.908444 -23.831802 -14.655106 -455.7026 0 Loop time of 0.0371211 on 1 procs for 20 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 = -455.701431126 -455.702598823 -455.702598823 Force two-norm initial, final = 0.483226 0.0675063 Force max component initial, final = 0.441244 0.0429449 Final line search alpha, max atom move = 1.77655e-06 7.62939e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027728 | 0.027728 | 0.027728 | 0.0 | 74.70 Neigh | 0.0052235 | 0.0052235 | 0.0052235 | 0.0 | 14.07 Comm | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.002808 | | | 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: 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 = 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 : 27959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27959 -455.72854 -455.72854 -96.79843 107.39447 -133.63447 -264.15529 -455.72854 0 27974 -455.72929 -455.72929 56.918213 74.974998 67.425031 28.35461 -455.72929 0 Loop time of 0.0404129 on 1 procs for 15 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 = -455.728535287 -455.729286059 -455.729286059 Force two-norm initial, final = 0.401593 0.133718 Force max component initial, final = 0.325032 0.0922225 Final line search alpha, max atom move = 5.65394e-07 5.2142e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02644 | 0.02644 | 0.02644 | 0.0 | 65.43 Neigh | 0.0095148 | 0.0095148 | 0.0095148 | 0.0 | 23.54 Comm | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002928 | | | 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: 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 : 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 -455.73792 -455.73792 21.0636 145.63879 -15.093964 -67.354027 -455.73792 0 27996 -455.73891 -455.73891 1.0338437 25.876616 -26.632182 3.8570975 -455.73891 0 Loop time of 0.0542991 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 = -455.737923894 -455.738914575 -455.738914575 Force two-norm initial, final = 0.205361 0.0629556 Force max component initial, final = 0.179184 0.0327686 Final line search alpha, max atom move = 1.67e-06 5.47237e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035089 | 0.035089 | 0.035089 | 0.0 | 64.62 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 24.42 Comm | 0.002008 | 0.002008 | 0.002008 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003898 | | | 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: 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 = 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 : 27996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27996 -455.72691 -455.72691 39.679884 97.428667 -70.987776 92.598763 -455.72691 0 28000 -455.72694 -455.72694 -38.322772 -47.511841 -117.13803 49.681556 -455.72694 0 28023 -455.7274 -455.7274 57.497612 97.257327 24.673245 50.562262 -455.7274 0 Loop time of 0.0484531 on 1 procs for 27 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 = -455.726913051 -455.727396891 -455.727396891 Force two-norm initial, final = 0.200699 0.139272 Force max component initial, final = 0.11987 0.119656 Final line search alpha, max atom move = 6.37613e-07 7.62939e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033041 | 0.033041 | 0.033041 | 0.0 | 68.19 Neigh | 0.010089 | 0.010089 | 0.010089 | 0.0 | 20.82 Comm | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 3.57 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003545 | | | 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: 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 = 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 : 28023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28023 -455.69437 -455.69437 170.18888 157.44146 24.174462 328.95073 -455.69437 0 28039 -455.69503 -455.69503 10.258084 19.082346 12.691503 -0.99959752 -455.69503 0 Loop time of 0.031034 on 1 procs for 16 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 = -455.694372147 -455.69502965 -455.69502965 Force two-norm initial, final = 0.459637 0.0325396 Force max component initial, final = 0.404717 0.0234797 Final line search alpha, max atom move = 6.49873e-06 1.52588e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022004 | 0.022004 | 0.022004 | 0.0 | 70.90 Neigh | 0.0056992 | 0.0056992 | 0.0056992 | 0.0 | 18.36 Comm | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002221 | | | 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: 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 = 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 : 28039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28039 -455.64297 -455.64297 180.42813 48.866279 47.243229 445.17488 -455.64297 0 28064 -455.64503 -455.64503 66.180475 83.21124 39.212207 76.117977 -455.64503 0 Loop time of 0.044806 on 1 procs for 25 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 = -455.642974408 -455.64503077 -455.64503077 Force two-norm initial, final = 0.577925 0.149007 Force max component initial, final = 0.547768 0.102415 Final line search alpha, max atom move = 2.76421e-07 2.83097e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028601 | 0.028601 | 0.028601 | 0.0 | 63.83 Neigh | 0.011646 | 0.011646 | 0.011646 | 0.0 | 25.99 Comm | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002827 | | | 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: 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 = 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 : 28064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28064 -455.57909 -455.57909 270.62853 70.182514 97.101141 644.60194 -455.57909 0 28091 -455.58208 -455.58208 4.2230231 10.686074 -17.055861 19.038856 -455.58208 0 Loop time of 0.049747 on 1 procs for 27 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 = -455.579089577 -455.582083722 -455.582083722 Force two-norm initial, final = 0.829145 0.0478284 Force max component initial, final = 0.793225 0.0234233 Final line search alpha, max atom move = 3.25718e-06 7.62939e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034078 | 0.034078 | 0.034078 | 0.0 | 68.50 Neigh | 0.010307 | 0.010307 | 0.010307 | 0.0 | 20.72 Comm | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.12 Other | | 0.003516 | | | 7.07 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 = 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 : 28091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28091 -455.50775 -455.50775 227.36731 -37.311067 54.103565 665.30942 -455.50775 0 28100 -455.51064 -455.51064 -75.487546 -41.389285 -90.977183 -94.09617 -455.51064 0 28126 -455.512 -455.512 26.188812 8.7701608 14.769063 55.027211 -455.512 0 Loop time of 0.0528061 on 1 procs for 35 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 = -455.507750408 -455.511998784 -455.511998784 Force two-norm initial, final = 0.850047 0.0762636 Force max component initial, final = 0.818861 0.0677088 Final line search alpha, max atom move = 1.21001e-06 8.1928e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035594 | 0.035594 | 0.035594 | 0.0 | 67.41 Neigh | 0.011713 | 0.011713 | 0.011713 | 0.0 | 22.18 Comm | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003522 | | | 6.67 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 = 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 : 28126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28126 -455.43542 -455.43542 261.02584 -45.192302 91.472124 736.7977 -455.43542 0 28193 -455.44086 -455.44086 4.599473 10.121074 -2.8517849 6.5291301 -455.44086 0 Loop time of 0.099118 on 1 procs for 67 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 = -455.435421951 -455.440855765 -455.440855765 Force two-norm initial, final = 0.943072 0.0214784 Force max component initial, final = 0.906993 0.0124651 Final line search alpha, max atom move = 1.52588e-05 1.90203e-07 Iterations, force evaluations = 67 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06497 | 0.06497 | 0.06497 | 0.0 | 65.55 Neigh | 0.023612 | 0.023612 | 0.023612 | 0.0 | 23.82 Comm | 0.0037203 | 0.0037203 | 0.0037203 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.09 Other | | 0.006725 | | | 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: 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 = 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 : 28193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28193 -455.41136 -455.41136 110.45093 50.266532 -24.744785 305.83105 -455.41136 0 28200 -455.41184 -455.41184 -193.1643 -358.54882 -181.87272 -39.071373 -455.41184 0 28223 -455.41224 -455.41224 10.710248 11.055907 12.194733 8.8801032 -455.41224 0 Loop time of 0.0576119 on 1 procs for 30 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 = -455.411359543 -455.412238092 -455.412238092 Force two-norm initial, final = 0.393351 0.0272838 Force max component initial, final = 0.376554 0.0150176 Final line search alpha, max atom move = 1.22793e-05 1.84405e-07 Iterations, force evaluations = 30 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03752 | 0.03752 | 0.03752 | 0.0 | 65.13 Neigh | 0.013656 | 0.013656 | 0.013656 | 0.0 | 23.70 Comm | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 3.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.004194 | | | 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: 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 = 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 : 28223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28223 -455.33776 -455.33776 264.83635 -11.719853 88.412449 717.81645 -455.33776 0 28267 -455.34213 -455.34213 -14.38322 -10.085864 -12.163885 -20.899912 -455.34213 0 Loop time of 0.072705 on 1 procs for 44 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 = -455.33775578 -455.342126069 -455.342126069 Force two-norm initial, final = 0.920314 0.0457682 Force max component initial, final = 0.883884 0.0257284 Final line search alpha, max atom move = 4.89045e-06 1.25823e-07 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047814 | 0.047814 | 0.047814 | 0.0 | 65.76 Neigh | 0.017317 | 0.017317 | 0.017317 | 0.0 | 23.82 Comm | 0.0026319 | 0.0026319 | 0.0026319 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004886 | | | 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: 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 = 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 : 28267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28267 -455.27615 -455.27615 235.35147 -7.7298519 65.973052 647.81122 -455.27615 0 28300 -455.28059 -455.28059 -21.680592 31.763712 36.34232 -133.14781 -455.28059 0 28348 -455.28213 -455.28213 29.941559 51.451352 7.22672 31.146605 -455.28213 0 Loop time of 0.127614 on 1 procs for 81 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 = -455.276150347 -455.28212703 -455.28212703 Force two-norm initial, final = 0.835477 0.0760325 Force max component initial, final = 0.797864 0.0633937 Final line search alpha, max atom move = 1.78625e-06 1.13237e-07 Iterations, force evaluations = 81 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078722 | 0.078722 | 0.078722 | 0.0 | 61.69 Neigh | 0.03541 | 0.03541 | 0.03541 | 0.0 | 27.75 Comm | 0.0049083 | 0.0049083 | 0.0049083 | 0.0 | 3.85 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.08 Other | | 0.00845 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 28348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28348 -455.22877 -455.22877 253.33269 63.922828 82.725697 613.34956 -455.22877 0 28396 -455.23184 -455.23184 30.295559 26.534374 38.113814 26.238489 -455.23184 0 Loop time of 0.061933 on 1 procs for 48 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 = -455.228769218 -455.23184334 -455.23184334 Force two-norm initial, final = 0.788089 0.0682366 Force max component initial, final = 0.755573 0.0469651 Final line search alpha, max atom move = 1.4719e-06 6.9128e-08 Iterations, force evaluations = 48 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044288 | 0.044288 | 0.044288 | 0.0 | 71.51 Neigh | 0.011274 | 0.011274 | 0.011274 | 0.0 | 18.20 Comm | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.10 Other | | 0.004189 | | | 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: 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 = 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 : 28396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28396 -455.18991 -455.18991 217.0253 35.353504 105.28228 510.44013 -455.18991 0 28400 -455.19016 -455.19016 -105.98378 -229.9765 -258.42794 170.45309 -455.19016 0 28469 -455.1928 -455.1928 12.657526 28.491112 -10.209557 19.691022 -455.1928 0 Loop time of 0.0987401 on 1 procs for 73 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 = -455.189913128 -455.19279592 -455.19279592 Force two-norm initial, final = 0.663056 0.0463831 Force max component initial, final = 0.628927 0.0351156 Final line search alpha, max atom move = 4.11127e-06 1.44369e-07 Iterations, force evaluations = 73 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067428 | 0.067428 | 0.067428 | 0.0 | 68.29 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 21.13 Comm | 0.0034721 | 0.0034721 | 0.0034721 | 0.0 | 3.52 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 | | 0.006867 | | | 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 = 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 : 28469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28469 -455.16253 -455.16253 156.84599 36.72227 44.645667 389.17004 -455.16253 0 28500 -455.16367 -455.16367 41.068701 38.599608 42.869526 41.736971 -455.16367 0 28517 -455.16375 -455.16375 9.9635246 -2.2130928 11.765755 20.337912 -455.16375 0 Loop time of 0.070344 on 1 procs for 48 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 = -455.162531759 -455.163748843 -455.163748843 Force two-norm initial, final = 0.498622 0.0321992 Force max component initial, final = 0.479598 0.0250614 Final line search alpha, max atom move = 6.08856e-06 1.52588e-07 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048692 | 0.048692 | 0.048692 | 0.0 | 69.22 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 20.20 Comm | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 3.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.00492 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 28517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28517 -455.14418 -455.14418 109.56421 6.8938186 50.460079 271.33873 -455.14418 0 28551 -455.14482 -455.14482 4.769626 2.5334343 -1.1999013 12.975345 -455.14482 0 Loop time of 0.0576241 on 1 procs for 34 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 = -455.144177476 -455.144820403 -455.144820403 Force two-norm initial, final = 0.34795 0.0218857 Force max component initial, final = 0.334434 0.0159915 Final line search alpha, max atom move = 1.52588e-05 2.44011e-07 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035886 | 0.035886 | 0.035886 | 0.0 | 62.28 Neigh | 0.01588 | 0.01588 | 0.01588 | 0.0 | 27.56 Comm | 0.0021963 | 0.0021963 | 0.0021963 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.003614 | | | 6.27 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 = 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 : 28551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28551 -455.13556 -455.13556 55.656646 11.141509 18.332147 137.49628 -455.13556 0 28573 -455.13581 -455.13581 57.544457 72.070414 41.485338 59.07762 -455.13581 0 Loop time of 0.0432062 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 = -455.135558095 -455.135806005 -455.135806005 Force two-norm initial, final = 0.177226 0.127388 Force max component initial, final = 0.169485 0.0888439 Final line search alpha, max atom move = 5.01029e-07 4.45133e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029796 | 0.029796 | 0.029796 | 0.0 | 68.96 Neigh | 0.0086374 | 0.0086374 | 0.0086374 | 0.0 | 19.99 Comm | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.11 Other | | 0.003166 | | | 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: 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 = 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 : 28573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28573 -455.13658 -455.13658 56.961204 77.283938 40.02332 53.576356 -455.13658 0 28575 -455.13659 -455.13659 5.0361357 22.545986 -10.102 2.6644204 -455.13659 0 Loop time of 0.020462 on 1 procs for 2 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 = -455.13658488 -455.136585336 -455.136585336 Force two-norm initial, final = 0.127709 0.0370199 Force max component initial, final = 0.0952661 0.0277924 Final line search alpha, max atom move = 5.49027e-06 1.52588e-07 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017912 | 0.017912 | 0.017912 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.00197 | | | 9.63 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: 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 : 28575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28575 -455.14703 -455.14703 -45.802575 24.02833 -32.189036 -129.24702 -455.14703 0 28590 -455.14719 -455.14719 4.0828195 7.8387122 -18.335615 22.745361 -455.14719 0 Loop time of 0.0299029 on 1 procs for 15 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 = -455.147030268 -455.14718979 -455.14718979 Force two-norm initial, final = 0.174889 0.0420826 Force max component initial, final = 0.159325 0.0280406 Final line search alpha, max atom move = 4.91719e-06 1.37881e-07 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022408 | 0.022408 | 0.022408 | 0.0 | 74.94 Neigh | 0.0044844 | 0.0044844 | 0.0044844 | 0.0 | 15.00 Comm | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.001983 | | | 6.63 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28590 -455.16686 -455.16686 -92.958789 6.6925873 -59.102 -226.46695 -455.16686 0 28600 -455.16737 -455.16737 82.989305 55.108111 49.68314 144.17666 -455.16737 0 28612 -455.16743 -455.16743 15.682254 -7.9478398 31.993423 23.001179 -455.16743 0 Loop time of 0.0500562 on 1 procs for 22 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 = -455.1668561 -455.167434993 -455.167434993 Force two-norm initial, final = 0.30237 0.0568889 Force max component initial, final = 0.279157 0.0394349 Final line search alpha, max atom move = 1.93468e-06 7.62939e-08 Iterations, force evaluations = 22 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034448 | 0.034448 | 0.034448 | 0.0 | 68.82 Neigh | 0.010269 | 0.010269 | 0.010269 | 0.0 | 20.51 Comm | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 3.67 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003443 | | | 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 = 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 : 28612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28612 -455.19601 -455.19601 -122.29335 -11.537896 -24.276735 -331.06541 -455.19601 0 28628 -455.19727 -455.19727 92.156428 122.12849 97.220551 57.120246 -455.19727 0 Loop time of 0.0385871 on 1 procs for 16 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 = -455.196007262 -455.197272582 -455.197272582 Force two-norm initial, final = 0.427311 0.208665 Force max component initial, final = 0.408051 0.150501 Final line search alpha, max atom move = 2.06145e-07 3.1025e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025698 | 0.025698 | 0.025698 | 0.0 | 66.60 Neigh | 0.0089116 | 0.0089116 | 0.0089116 | 0.0 | 23.09 Comm | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002524 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28628 -455.23474 -455.23474 -83.598877 112.41506 28.895457 -392.10715 -455.23474 0 28661 -455.23747 -455.23747 63.603917 65.725232 10.157453 114.92907 -455.23747 0 Loop time of 0.0563488 on 1 procs for 33 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 = -455.234737631 -455.237465881 -455.237465881 Force two-norm initial, final = 0.524985 0.165655 Force max component initial, final = 0.4832 0.14166 Final line search alpha, max atom move = 4.09938e-07 5.80717e-08 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037085 | 0.037085 | 0.037085 | 0.0 | 65.81 Neigh | 0.013588 | 0.013588 | 0.013588 | 0.0 | 24.11 Comm | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003524 | | | 6.25 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: 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 = 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 : 28661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28661 -455.28475 -455.28475 -147.7398 48.39877 -65.577247 -426.04091 -455.28475 0 28673 -455.28659 -455.28659 88.594307 56.784363 124.28503 84.713532 -455.28659 0 Loop time of 0.0308361 on 1 procs for 12 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 = -455.284752761 -455.286588132 -455.286588132 Force two-norm initial, final = 0.561513 0.210104 Force max component initial, final = 0.524934 0.153115 Final line search alpha, max atom move = 2.21556e-07 3.39235e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02251 | 0.02251 | 0.02251 | 0.0 | 73.00 Neigh | 0.0052538 | 0.0052538 | 0.0052538 | 0.0 | 17.04 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.001988 | | | 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28673 -455.34032 -455.34032 -141.54493 35.093718 47.356847 -507.08535 -455.34032 0 28700 -455.34732 -455.34732 -508.04354 -501.08717 -508.92645 -514.11698 -455.34732 0 28725 -455.34806 -455.34806 -13.071049 -3.8115468 -20.435856 -14.965744 -455.34806 0 Loop time of 0.0711889 on 1 procs for 52 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 = -455.340323787 -455.348060856 -455.348060856 Force two-norm initial, final = 0.674378 0.0400687 Force max component initial, final = 0.624673 0.0251679 Final line search alpha, max atom move = 8.85169e-06 2.22779e-07 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049491 | 0.049491 | 0.049491 | 0.0 | 69.52 Neigh | 0.014344 | 0.014344 | 0.014344 | 0.0 | 20.15 Comm | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.10 Other | | 0.004795 | | | 6.74 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: 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 = 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 : 28725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28725 -455.41185 -455.41185 -256.80704 -3.4412697 -96.556411 -670.42344 -455.41185 0 28760 -455.41592 -455.41592 55.932317 65.75083 45.684337 56.361784 -455.41592 0 Loop time of 0.0663619 on 1 procs for 35 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 = -455.411851628 -455.415919273 -455.415919273 Force two-norm initial, final = 0.861768 0.126261 Force max component initial, final = 0.825732 0.0809451 Final line search alpha, max atom move = 6.02355e-07 4.87577e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044311 | 0.044311 | 0.044311 | 0.0 | 66.77 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 22.51 Comm | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004659 | | | 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 = 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 : 28760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28760 -455.48278 -455.48278 -180.9343 86.600383 -24.466429 -604.93686 -455.48278 0 28800 -455.48889 -455.48889 -23.621146 -77.871684 78.604655 -71.596409 -455.48889 0 28845 -455.49079 -455.49079 42.856486 16.040575 57.691017 54.837865 -455.49079 0 Loop time of 0.126423 on 1 procs for 85 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 = -455.482779505 -455.490789102 -455.490789102 Force two-norm initial, final = 0.787787 0.10124 Force max component initial, final = 0.744884 0.0710248 Final line search alpha, max atom move = 8.43576e-07 5.99149e-08 Iterations, force evaluations = 85 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078661 | 0.078661 | 0.078661 | 0.0 | 62.22 Neigh | 0.034799 | 0.034799 | 0.034799 | 0.0 | 27.53 Comm | 0.004972 | 0.004972 | 0.004972 | 0.0 | 3.93 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.07 Other | | 0.007879 | | | 6.23 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 = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28845 -455.5592 -455.5592 -193.36205 35.120684 -5.7684669 -609.43836 -455.5592 0 28870 -455.56326 -455.56326 27.170682 54.913397 -9.2630594 35.861707 -455.56326 0 Loop time of 0.0444341 on 1 procs for 25 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 = -455.559198701 -455.563261135 -455.563261135 Force two-norm initial, final = 0.780682 0.0882465 Force max component initial, final = 0.750261 0.067576 Final line search alpha, max atom move = 1.13053e-06 7.63964e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031211 | 0.031211 | 0.031211 | 0.0 | 70.24 Neigh | 0.0089192 | 0.0089192 | 0.0089192 | 0.0 | 20.07 Comm | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002771 | | | 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: 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 = 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 : 28870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28870 -455.6257 -455.6257 -200.41591 38.137168 -59.782971 -579.60194 -455.6257 0 28900 -455.62971 -455.62971 259.36286 290.0852 196.93203 291.07134 -455.62971 0 28914 -455.63024 -455.63024 41.743191 56.409709 62.495214 6.3246517 -455.63024 0 Loop time of 0.068119 on 1 procs for 44 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 = -455.625700679 -455.630239054 -455.630239054 Force two-norm initial, final = 0.750182 0.109123 Force max component initial, final = 0.713398 0.0769095 Final line search alpha, max atom move = 8.27929e-07 6.36756e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045496 | 0.045496 | 0.045496 | 0.0 | 66.79 Neigh | 0.015776 | 0.015776 | 0.015776 | 0.0 | 23.16 Comm | 0.0024195 | 0.0024195 | 0.0024195 | 0.0 | 3.55 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 | 0.09 Other | | 0.004352 | | | 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: 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 = 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 : 28914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28914 -455.68298 -455.68298 -167.4608 -7.3692536 32.98914 -528.00228 -455.68298 0 28943 -455.6864 -455.6864 -29.170067 -1.6195766 -43.443245 -42.447381 -455.6864 0 Loop time of 0.046824 on 1 procs for 29 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 = -455.682977346 -455.686397442 -455.686397442 Force two-norm initial, final = 0.671168 0.0833675 Force max component initial, final = 0.649759 0.0534468 Final line search alpha, max atom move = 2.16653e-06 1.15794e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031333 | 0.031333 | 0.031333 | 0.0 | 66.92 Neigh | 0.011037 | 0.011037 | 0.011037 | 0.0 | 23.57 Comm | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.002767 | | | 5.91 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: 15624 ave 15624 max 15624 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 : 28943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28943 -455.72407 -455.72407 -195.67229 -102.60151 -40.498719 -443.91665 -455.72407 0 29000 -455.72782 -455.72782 -17.064119 138.84667 -326.26969 136.23066 -455.72782 0 29010 -455.72811 -455.72811 29.188049 -0.38346341 50.284669 37.662942 -455.72811 0 Loop time of 0.0921152 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 = -455.724074678 -455.728105362 -455.728105362 Force two-norm initial, final = 0.579992 0.082764 Force max component initial, final = 0.54622 0.0618603 Final line search alpha, max atom move = 1.39746e-06 8.64472e-08 Iterations, force evaluations = 67 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059417 | 0.059417 | 0.059417 | 0.0 | 64.50 Neigh | 0.023744 | 0.023744 | 0.023744 | 0.0 | 25.78 Comm | 0.003382 | 0.003382 | 0.003382 | 0.0 | 3.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.07 Other | | 0.005489 | | | 5.96 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: 15624 ave 15624 max 15624 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 = 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 : 29010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29010 -455.7475 -455.7475 -71.097254 -117.70106 98.636908 -194.22761 -455.7475 0 29022 -455.74806 -455.74806 24.237924 28.973881 11.757191 31.982699 -455.74806 0 Loop time of 0.0358951 on 1 procs for 12 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 = -455.747497397 -455.74806112 -455.74806112 Force two-norm initial, final = 0.316676 0.06359 Force max component initial, final = 0.238949 0.0393509 Final line search alpha, max atom move = 1.70048e-06 6.69155e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025935 | 0.025935 | 0.025935 | 0.0 | 72.25 Neigh | 0.0058174 | 0.0058174 | 0.0058174 | 0.0 | 16.21 Comm | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002906 | | | 8.10 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: 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 : 29022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29022 -455.74662 -455.74662 3.5763721 -89.145352 104.59706 -4.7225959 -455.74662 0 29025 -455.74665 -455.74665 8.3229522 17.608968 -4.3520054 11.711894 -455.74665 0 Loop time of 0.02141 on 1 procs for 3 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 = -455.746620722 -455.746645665 -455.746645665 Force two-norm initial, final = 0.1728 0.043921 Force max component initial, final = 0.128672 0.0216654 Final line search alpha, max atom move = 3.58237e-06 7.76136e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018894 | 0.018894 | 0.018894 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.16 Other | | 0.001915 | | | 8.94 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29025 -455.72583 -455.72583 61.989277 -95.885178 122.36543 159.48758 -455.72583 0 29035 -455.72612 -455.72612 15.517994 2.2511193 13.467486 30.835376 -455.72612 0 Loop time of 0.029309 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 = -455.725826319 -455.726121805 -455.726121805 Force two-norm initial, final = 0.281613 0.0460406 Force max component initial, final = 0.196197 0.03793 Final line search alpha, max atom move = 4.02288e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020235 | 0.020235 | 0.020235 | 0.0 | 69.04 Neigh | 0.0059354 | 0.0059354 | 0.0059354 | 0.0 | 20.25 Comm | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002051 | | | 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: 15624 ave 15624 max 15624 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 : 29035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29035 -455.68988 -455.68988 129.2188 -101.96307 158.39108 331.2284 -455.68988 0 29056 -455.69071 -455.69071 3.8572341 7.439718 11.413752 -7.2817676 -455.69071 0 Loop time of 0.0382781 on 1 procs for 21 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 = -455.689875321 -455.690711662 -455.690711662 Force two-norm initial, final = 0.480236 0.028408 Force max component initial, final = 0.40748 0.014041 Final line search alpha, max atom move = 1.52588e-05 2.14248e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025886 | 0.025886 | 0.025886 | 0.0 | 67.63 Neigh | 0.0085971 | 0.0085971 | 0.0085971 | 0.0 | 22.46 Comm | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002389 | | | 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: 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 : 29056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29056 -455.64466 -455.64466 162.01033 -75.385921 158.52316 402.89376 -455.64466 0 29080 -455.64643 -455.64643 13.406829 4.1997347 27.758449 8.2623025 -455.64643 0 Loop time of 0.047616 on 1 procs for 24 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 = -455.644661823 -455.646433847 -455.646433847 Force two-norm initial, final = 0.559992 0.0478214 Force max component initial, final = 0.495686 0.0341533 Final line search alpha, max atom move = 4.46774e-06 1.52588e-07 Iterations, force evaluations = 24 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030283 | 0.030283 | 0.030283 | 0.0 | 63.60 Neigh | 0.012439 | 0.012439 | 0.012439 | 0.0 | 26.12 Comm | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003093 | | | 6.50 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 = 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 : 29080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29080 -455.59724 -455.59724 196.07994 -51.621051 164.12453 475.73635 -455.59724 0 29100 -455.59899 -455.59899 54.069768 25.491219 21.89097 114.82712 -455.59899 0 29111 -455.59936 -455.59936 23.873212 -3.1138462 24.350335 50.383147 -455.59936 0 Loop time of 0.054667 on 1 procs for 31 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 = -455.597243063 -455.599358925 -455.599358925 Force two-norm initial, final = 0.639083 0.073085 Force max component initial, final = 0.585368 0.0619836 Final line search alpha, max atom move = 1.86324e-06 1.1549e-07 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034741 | 0.034741 | 0.034741 | 0.0 | 63.55 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 26.43 Comm | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003417 | | | 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 = 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 : 29111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29111 -455.55198 -455.55198 208.14601 -44.406853 143.80564 525.03923 -455.55198 0 29157 -455.5541 -455.5541 14.285178 20.348651 14.350324 8.1565576 -455.5541 0 Loop time of 0.07604 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 = -455.551982422 -455.554097243 -455.554097243 Force two-norm initial, final = 0.689469 0.0345385 Force max component initial, final = 0.646115 0.0250503 Final line search alpha, max atom move = 5.5792e-06 1.39761e-07 Iterations, force evaluations = 46 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048197 | 0.048197 | 0.048197 | 0.0 | 63.38 Neigh | 0.019983 | 0.019983 | 0.019983 | 0.0 | 26.28 Comm | 0.002795 | 0.002795 | 0.002795 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.005003 | | | 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: 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 = 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 : 29157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29157 -455.51209 -455.51209 178.81731 -21.392952 111.81538 446.02949 -455.51209 0 29200 -455.51375 -455.51375 -56.007697 -116.52302 20.105085 -71.605151 -455.51375 0 29224 -455.51385 -455.51385 66.378085 82.451921 49.394553 67.287781 -455.51385 0 Loop time of 0.105751 on 1 procs for 67 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 = -455.512085012 -455.513845427 -455.513845427 Force two-norm initial, final = 0.583145 0.144831 Force max component initial, final = 0.548964 0.101508 Final line search alpha, max atom move = 5.27097e-07 5.35047e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069 | 0.069 | 0.069 | 0.0 | 65.25 Neigh | 0.02574 | 0.02574 | 0.02574 | 0.0 | 24.34 Comm | 0.0038495 | 0.0038495 | 0.0038495 | 0.0 | 3.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.09 Other | | 0.007051 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 29224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29224 -455.47954 -455.47954 200.14592 39.889844 124.44245 436.10546 -455.47954 0 29242 -455.4805 -455.4805 20.895951 26.051558 -22.783845 59.42014 -455.4805 0 Loop time of 0.0384851 on 1 procs for 18 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 = -455.479536132 -455.48049954 -455.48049954 Force two-norm initial, final = 0.571211 0.0881997 Force max component initial, final = 0.536802 0.0731323 Final line search alpha, max atom move = 1.04323e-06 7.62939e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026211 | 0.026211 | 0.026211 | 0.0 | 68.11 Neigh | 0.0083923 | 0.0083923 | 0.0083923 | 0.0 | 21.81 Comm | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002426 | | | 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 = 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 : 29242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29242 -455.45513 -455.45513 120.75803 -11.759076 30.663353 343.36982 -455.45513 0 29297 -455.45669 -455.45669 8.3447794 18.347506 -19.271586 25.958419 -455.45669 0 Loop time of 0.083904 on 1 procs for 55 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.455132551 -455.45669454 -455.45669454 Force two-norm initial, final = 0.435815 0.049257 Force max component initial, final = 0.422708 0.0319526 Final line search alpha, max atom move = 4.14672e-06 1.32498e-07 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057758 | 0.057758 | 0.057758 | 0.0 | 68.84 Neigh | 0.01736 | 0.01736 | 0.01736 | 0.0 | 20.69 Comm | 0.0029128 | 0.0029128 | 0.0029128 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.09 Other | | 0.0058 | | | 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: 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 = 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 : 29297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29297 -455.44216 -455.44216 71.762036 -2.9290267 12.561896 205.65324 -455.44216 0 29300 -455.44218 -455.44218 15.557321 17.869725 17.965721 10.836517 -455.44218 0 29328 -455.44242 -455.44242 12.103211 21.513772 4.7546431 10.041216 -455.44242 0 Loop time of 0.051497 on 1 procs for 31 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 = -455.442159838 -455.442422909 -455.442422909 Force two-norm initial, final = 0.257092 0.0329622 Force max component initial, final = 0.253195 0.0264901 Final line search alpha, max atom move = 5.83172e-06 1.54483e-07 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034774 | 0.034774 | 0.034774 | 0.0 | 67.53 Neigh | 0.011495 | 0.011495 | 0.011495 | 0.0 | 22.32 Comm | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003307 | | | 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: 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 = 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 : 29328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29328 -455.43863 -455.43863 41.752082 21.281248 17.459616 86.515381 -455.43863 0 29329 -455.43863 -455.43863 41.752082 21.281248 17.459616 86.515381 -455.43863 0 Loop time of 0.0168369 on 1 procs for 1 steps with 116 atoms 118.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.438634356 -455.438634356 -455.438634356 Force two-norm initial, final = 0.114829 0.114829 Force max component initial, final = 0.106521 0.106521 Final line search alpha, max atom move = 7.16237e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014213 | 0.014213 | 0.014213 | 0.0 | 84.41 Neigh | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 4.13 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001388 | | | 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: 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 : 29329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29329 -455.44569 -455.44569 38.344817 44.118416 11.677799 59.238237 -455.44569 0 29340 -455.44569 -455.44569 26.4832 32.102853 1.1869223 46.159825 -455.44569 0 Loop time of 0.0436919 on 1 procs for 11 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 = -455.445689548 -455.445689948 -455.445689948 Force two-norm initial, final = 0.0933281 0.0709076 Force max component initial, final = 0.0729361 0.0568337 Final line search alpha, max atom move = 1.34241e-06 7.62939e-08 Iterations, force evaluations = 11 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030979 | 0.030979 | 0.030979 | 0.0 | 70.90 Neigh | 0.0080378 | 0.0080378 | 0.0080378 | 0.0 | 18.40 Comm | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003089 | | | 7.07 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 = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29340 -455.46297 -455.46297 -11.684238 73.020953 -23.104312 -84.969355 -455.46297 0 29349 -455.46308 -455.46308 18.656872 23.338025 2.9342574 29.698334 -455.46308 0 Loop time of 0.027581 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 = -455.462968206 -455.463080977 -455.463080977 Force two-norm initial, final = 0.146793 0.0484738 Force max component initial, final = 0.104618 0.0365683 Final line search alpha, max atom move = 4.17268e-06 1.52588e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020581 | 0.020581 | 0.020581 | 0.0 | 74.62 Neigh | 0.0039721 | 0.0039721 | 0.0039721 | 0.0 | 14.40 Comm | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002056 | | | 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: 15624 ave 15624 max 15624 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 : 29349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29349 -455.48931 -455.48931 -54.74299 73.211192 -40.08625 -197.35391 -455.48931 0 29363 -455.48972 -455.48972 1.806038 -2.5336446 -13.138276 21.090035 -455.48972 0 Loop time of 0.0319571 on 1 procs for 14 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.489306573 -455.489720983 -455.489720983 Force two-norm initial, final = 0.275946 0.0438726 Force max component initial, final = 0.242984 0.0259698 Final line search alpha, max atom move = 3.97698e-06 1.03281e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023616 | 0.023616 | 0.023616 | 0.0 | 73.90 Neigh | 0.0049493 | 0.0049493 | 0.0049493 | 0.0 | 15.49 Comm | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002249 | | | 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: 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 = 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 : 29363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29363 -455.52305 -455.52305 -106.67398 44.909958 -75.660566 -289.27135 -455.52305 0 29398 -455.52451 -455.52451 13.728085 9.0398212 11.698966 20.44547 -455.52451 0 Loop time of 0.0502369 on 1 procs for 35 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 = -455.523052135 -455.524510708 -455.524510708 Force two-norm initial, final = 0.393702 0.0350726 Force max component initial, final = 0.356137 0.0251738 Final line search alpha, max atom move = 5.45572e-06 1.37341e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03516 | 0.03516 | 0.03516 | 0.0 | 69.99 Neigh | 0.0099065 | 0.0099065 | 0.0099065 | 0.0 | 19.72 Comm | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003344 | | | 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 = 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 : 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 -455.56411 -455.56411 -127.62425 49.541298 -72.932419 -359.48164 -455.56411 0 29400 -455.56422 -455.56422 -47.603755 -62.727742 -70.034674 -10.048847 -455.56422 0 29411 -455.56505 -455.56505 14.467885 -4.5748801 50.639165 -2.6606296 -455.56505 0 Loop time of 0.0316591 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 = -455.5641064 -455.565045209 -455.565045209 Force two-norm initial, final = 0.472219 0.0782068 Force max component initial, final = 0.442531 0.0623342 Final line search alpha, max atom move = 1.22395e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022789 | 0.022789 | 0.022789 | 0.0 | 71.98 Neigh | 0.005626 | 0.005626 | 0.005626 | 0.0 | 17.77 Comm | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 3.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002101 | | | 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: 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 : 29411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29411 -455.6071 -455.6071 -145.57281 26.909918 -50.352214 -413.27613 -455.6071 0 29424 -455.60922 -455.60922 16.326509 -3.0517147 45.546794 6.4844486 -455.60922 0 Loop time of 0.0304611 on 1 procs for 13 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 = -455.607104417 -455.609217722 -455.609217722 Force two-norm initial, final = 0.543041 0.0893483 Force max component initial, final = 0.508701 0.056056 Final line search alpha, max atom move = 1.36103e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021363 | 0.021363 | 0.021363 | 0.0 | 70.13 Neigh | 0.0060239 | 0.0060239 | 0.0060239 | 0.0 | 19.78 Comm | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001968 | | | 6.46 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: 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 : 29424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29424 -455.65154 -455.65154 -146.29236 33.520102 -69.308485 -403.0887 -455.65154 0 29463 -455.65602 -455.65602 31.545172 28.215475 28.551121 37.868921 -455.65602 0 Loop time of 0.0620539 on 1 procs for 39 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 = -455.651535854 -455.656018464 -455.656018464 Force two-norm initial, final = 0.538955 0.0754674 Force max component initial, final = 0.496101 0.0466138 Final line search alpha, max atom move = 1.73361e-06 8.081e-08 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041429 | 0.041429 | 0.041429 | 0.0 | 66.76 Neigh | 0.01429 | 0.01429 | 0.01429 | 0.0 | 23.03 Comm | 0.0022786 | 0.0022786 | 0.0022786 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.06 Other | | 0.004017 | | | 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: 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 = 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 : 29463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29463 -455.69652 -455.69652 -116.80285 91.222378 -99.678346 -341.95258 -455.69652 0 29500 -455.69856 -455.69856 18.54203 17.540505 14.531022 23.554564 -455.69856 0 29517 -455.69867 -455.69867 1.0312351 -9.1338739 -2.0168644 14.244444 -455.69867 0 Loop time of 0.083998 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 = -455.696516042 -455.698671799 -455.698671799 Force two-norm initial, final = 0.471438 0.0289412 Force max component initial, final = 0.420797 0.0175319 Final line search alpha, max atom move = 1.40311e-05 2.45992e-07 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055271 | 0.055271 | 0.055271 | 0.0 | 65.80 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 23.51 Comm | 0.0031528 | 0.0031528 | 0.0031528 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.005737 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 51 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 : 29517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29517 -455.73069 -455.73069 -112.97862 74.884072 -131.35338 -282.46654 -455.73069 0 29538 -455.73171 -455.73171 28.148167 26.969581 30.530354 26.944567 -455.73171 0 Loop time of 0.035897 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 = -455.730690669 -455.731709743 -455.731709743 Force two-norm initial, final = 0.409109 0.0678234 Force max component initial, final = 0.347564 0.0375672 Final line search alpha, max atom move = 1.51929e-06 5.70753e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026791 | 0.026791 | 0.026791 | 0.0 | 74.63 Neigh | 0.005091 | 0.005091 | 0.005091 | 0.0 | 14.18 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002776 | | | 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 = 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 : 29538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29538 -455.74953 -455.74953 -34.916188 121.19723 -84.320079 -141.62572 -455.74953 0 29541 -455.74956 -455.74956 93.221706 134.13339 66.843386 78.688341 -455.74956 0 Loop time of 0.018187 on 1 procs for 3 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 = -455.749533912 -455.749561298 -455.749561298 Force two-norm initial, final = 0.261163 0.219492 Force max component initial, final = 0.174248 0.164995 Final line search alpha, max atom move = 2.31201e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015428 | 0.015428 | 0.015428 | 0.0 | 84.83 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.92 Comm | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.14 Other | | 0.001501 | | | 8.25 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: 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 : 29541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29541 -455.7486 -455.7486 97.750343 231.1412 -15.740032 77.849866 -455.7486 0 29558 -455.74904 -455.74904 12.554266 33.081423 15.602773 -11.021398 -455.74904 0 Loop time of 0.0331678 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 = -455.748600893 -455.749040809 -455.749040809 Force two-norm initial, final = 0.30797 0.0618743 Force max component initial, final = 0.28436 0.0406921 Final line search alpha, max atom move = 2.21639e-06 9.01898e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02546 | 0.02546 | 0.02546 | 0.0 | 76.76 Neigh | 0.0040226 | 0.0040226 | 0.0040226 | 0.0 | 12.13 Comm | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002588 | | | 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: 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 : 29558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29558 -455.72696 -455.72696 93.445343 131.17751 -27.831556 176.99008 -455.72696 0 29570 -455.72719 -455.72719 20.546845 19.143014 19.095838 23.401683 -455.72719 0 Loop time of 0.025208 on 1 procs for 12 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.726957947 -455.727186984 -455.727186984 Force two-norm initial, final = 0.2784 0.0496848 Force max component initial, final = 0.217751 0.0287897 Final line search alpha, max atom move = 3.99033e-06 1.1488e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018129 | 0.018129 | 0.018129 | 0.0 | 71.92 Neigh | 0.0043435 | 0.0043435 | 0.0043435 | 0.0 | 17.23 Comm | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.001816 | | | 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: 15600 ave 15600 max 15600 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 : 29570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29570 -455.68418 -455.68418 171.13226 99.58685 16.473556 397.33638 -455.68418 0 29600 -455.68544 -455.68544 26.508863 23.845394 28.768667 26.912529 -455.68544 0 Loop time of 0.0505919 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 = -455.684180994 -455.685439275 -455.685439275 Force two-norm initial, final = 0.519231 0.0575508 Force max component initial, final = 0.488867 0.0354031 Final line search alpha, max atom move = 2.66808e-06 9.44582e-08 Iterations, force evaluations = 30 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034414 | 0.034414 | 0.034414 | 0.0 | 68.02 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 21.42 Comm | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.10 Other | | 0.003479 | | | 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: 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 = 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 : 29600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29600 -455.62482 -455.62482 224.70512 63.614036 57.007347 553.49398 -455.62482 0 29627 -455.62724 -455.62724 44.124204 37.905345 56.751409 37.715857 -455.62724 0 Loop time of 0.058217 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 = -455.624819575 -455.627240342 -455.627240342 Force two-norm initial, final = 0.713665 0.0995503 Force max component initial, final = 0.681065 0.0698467 Final line search alpha, max atom move = 1.0923e-06 7.62939e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038538 | 0.038538 | 0.038538 | 0.0 | 66.20 Neigh | 0.013225 | 0.013225 | 0.013225 | 0.0 | 22.72 Comm | 0.0021017 | 0.0021017 | 0.0021017 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.10 Other | | 0.004294 | | | 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: 15624 ave 15624 max 15624 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 : 29627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29627 -455.55426 -455.55426 271.08611 30.883463 108.55463 673.82025 -455.55426 0 29649 -455.55756 -455.55756 34.903627 8.5666628 23.621344 72.522875 -455.55756 0 Loop time of 0.050499 on 1 procs for 22 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 = -455.554260445 -455.557559625 -455.557559625 Force two-norm initial, final = 0.866326 0.106349 Force max component initial, final = 0.829234 0.089228 Final line search alpha, max atom move = 8.55045e-07 7.62939e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032573 | 0.032573 | 0.032573 | 0.0 | 64.50 Neigh | 0.012395 | 0.012395 | 0.012395 | 0.0 | 24.55 Comm | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.00358 | | | 7.09 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 = 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 : 29649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29649 -455.47645 -455.47645 277.30548 -37.246288 88.498815 780.66391 -455.47645 0 29700 -455.48325 -455.48325 159.88257 229.65293 203.44819 46.546595 -455.48325 0 29720 -455.48345 -455.48345 25.507395 21.329439 22.392511 32.800235 -455.48345 0 Loop time of 0.116091 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.476445475 -455.48345052 -455.48345052 Force two-norm initial, final = 1.00731 0.0580621 Force max component initial, final = 0.96088 0.04036 Final line search alpha, max atom move = 3.37968e-06 1.36404e-07 Iterations, force evaluations = 71 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072351 | 0.072351 | 0.072351 | 0.0 | 62.32 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 26.62 Comm | 0.0045512 | 0.0045512 | 0.0045512 | 0.0 | 3.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.09 Other | | 0.008158 | | | 7.03 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: 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 = 67 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 : 29720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29720 -455.40365 -455.40365 273.16051 -27.119058 93.800525 752.80006 -455.40365 0 29795 -455.409 -455.409 6.8291954 14.14961 24.418722 -18.080746 -455.409 0 Loop time of 0.100666 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 = -455.403650234 -455.409003699 -455.409003699 Force two-norm initial, final = 0.965351 0.0437677 Force max component initial, final = 0.926771 0.0300693 Final line search alpha, max atom move = 5.48524e-06 1.64937e-07 Iterations, force evaluations = 75 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066446 | 0.066446 | 0.066446 | 0.0 | 66.01 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 23.52 Comm | 0.0036957 | 0.0036957 | 0.0036957 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.07 Other | | 0.006779 | | | 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: 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 = 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 : 29795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29795 -455.38236 -455.38236 105.46943 50.879632 9.3445099 256.18414 -455.38236 0 29800 -455.38249 -455.38249 225.74403 102.64555 110.68232 463.90421 -455.38249 0 29835 -455.38343 -455.38343 17.262315 5.2858726 10.7284 35.772673 -455.38343 0 Loop time of 0.074847 on 1 procs for 40 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 = -455.382358938 -455.383426791 -455.383426791 Force two-norm initial, final = 0.333639 0.0631436 Force max component initial, final = 0.315456 0.0440468 Final line search alpha, max atom move = 3.03104e-06 1.33507e-07 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047853 | 0.047853 | 0.047853 | 0.0 | 63.93 Neigh | 0.018824 | 0.018824 | 0.018824 | 0.0 | 25.15 Comm | 0.0028441 | 0.0028441 | 0.0028441 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.005239 | | | 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 = 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 : 29835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29835 -455.30752 -455.30752 283.73189 -9.6788304 88.055998 772.81849 -455.30752 0 29900 -455.31295 -455.31295 -29.752751 -39.958009 -19.278025 -30.02222 -455.31295 0 29901 -455.31295 -455.31295 -29.752751 -39.958009 -19.278025 -30.02222 -455.31295 0 Loop time of 0.120682 on 1 procs for 66 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 = -455.307517084 -455.312951823 -455.312951823 Force two-norm initial, final = 0.995382 0.0705275 Force max component initial, final = 0.951693 0.0492297 Final line search alpha, max atom move = 1.81334e-06 8.927e-08 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075652 | 0.075652 | 0.075652 | 0.0 | 62.69 Neigh | 0.031738 | 0.031738 | 0.031738 | 0.0 | 26.30 Comm | 0.0046003 | 0.0046003 | 0.0046003 | 0.0 | 3.81 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.07 Other | | 0.008583 | | | 7.11 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: 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 = 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 : 29901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29901 -455.24838 -455.24838 226.41753 -27.813938 60.46163 646.60489 -455.24838 0 29927 -455.25165 -455.25165 12.182879 15.682219 10.560367 10.306051 -455.25165 0 Loop time of 0.045311 on 1 procs for 26 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 = -455.248376148 -455.251651721 -455.251651721 Force two-norm initial, final = 0.826112 0.0441535 Force max component initial, final = 0.796481 0.0193249 Final line search alpha, max atom move = 3.94796e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030208 | 0.030208 | 0.030208 | 0.0 | 66.67 Neigh | 0.010448 | 0.010448 | 0.010448 | 0.0 | 23.06 Comm | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.002961 | | | 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 = 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 : 29927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29927 -455.19848 -455.19848 241.98897 33.1802 87.373583 605.41314 -455.19848 0 30000 -455.20281 -455.20281 -90.698371 -6.9499194 -183.34137 -81.803828 -455.20281 0 30016 -455.20296 -455.20296 32.564437 33.748413 37.797681 26.147218 -455.20296 0 Loop time of 0.129738 on 1 procs for 89 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 = -455.198482113 -455.202958677 -455.202958677 Force two-norm initial, final = 0.775334 0.0770934 Force max component initial, final = 0.745892 0.0465793 Final line search alpha, max atom move = 1.24853e-06 5.81556e-08 Iterations, force evaluations = 89 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080181 | 0.080181 | 0.080181 | 0.0 | 61.80 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 28.13 Comm | 0.0048864 | 0.0048864 | 0.0048864 | 0.0 | 3.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.08 Other | | 0.008059 | | | 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 = 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 : 30016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30016 -455.16251 -455.16251 221.41062 47.380652 104.52437 512.32683 -455.16251 0 30058 -455.16487 -455.16487 37.946769 42.412866 15.35096 56.07648 -455.16487 0 Loop time of 0.07283 on 1 procs for 42 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 = -455.162509295 -455.164870235 -455.164870235 Force two-norm initial, final = 0.667132 0.0906868 Force max component initial, final = 0.631332 0.0690961 Final line search alpha, max atom move = 8.85548e-07 6.11879e-08 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047783 | 0.047783 | 0.047783 | 0.0 | 65.61 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 23.85 Comm | 0.0026402 | 0.0026402 | 0.0026402 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.004972 | | | 6.83 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: 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 = 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 : 30058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30058 -455.13603 -455.13603 181.04745 53.134499 67.632078 422.37577 -455.13603 0 30091 -455.13726 -455.13726 52.463128 64.641703 33.221945 59.525735 -455.13726 0 Loop time of 0.056535 on 1 procs for 33 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 = -455.136033605 -455.137262012 -455.137262012 Force two-norm initial, final = 0.541575 0.123246 Force max component initial, final = 0.52058 0.0796883 Final line search alpha, max atom move = 6.87474e-07 5.47836e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040426 | 0.040426 | 0.040426 | 0.0 | 71.51 Neigh | 0.0098014 | 0.0098014 | 0.0098014 | 0.0 | 17.34 Comm | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.00436 | | | 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 = 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 : 30091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30091 -455.11911 -455.11911 149.03968 74.870393 68.499137 303.7495 -455.11911 0 30100 -455.11936 -455.11936 37.134492 44.74583 39.409815 27.247829 -455.11936 0 30172 -455.12038 -455.12038 6.3317356 9.6011917 -3.6017646 12.99578 -455.12038 0 Loop time of 0.130279 on 1 procs for 81 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 = -455.119110102 -455.120378151 -455.120378151 Force two-norm initial, final = 0.398141 0.0216238 Force max component initial, final = 0.374424 0.0160191 Final line search alpha, max atom move = 1.592e-05 2.55023e-07 Iterations, force evaluations = 81 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079731 | 0.079731 | 0.079731 | 0.0 | 61.20 Neigh | 0.036508 | 0.036508 | 0.036508 | 0.0 | 28.02 Comm | 0.0051386 | 0.0051386 | 0.0051386 | 0.0 | 3.94 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.09 Other | | 0.008772 | | | 6.73 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 = 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 : 30172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30172 -455.11212 -455.11212 54.006125 18.494798 13.267193 130.25638 -455.11212 0 30200 -455.11222 -455.11222 1.9047703 -1.4628383 -0.92613106 8.1032803 -455.11222 0 30202 -455.11222 -455.11222 1.7737235 -1.582178 -1.0382204 7.9415689 -455.11222 0 Loop time of 0.0540869 on 1 procs for 30 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 = -455.112119606 -455.112216027 -455.112216027 Force two-norm initial, final = 0.166859 0.011966 Force max component initial, final = 0.160583 0.0097902 Final line search alpha, max atom move = 6.10352e-05 5.97546e-07 Iterations, force evaluations = 30 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038023 | 0.038023 | 0.038023 | 0.0 | 70.30 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 18.97 Comm | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 3.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.003786 | | | 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 = 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 : 30202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30202 -455.11327 -455.11327 -1.4518158 2.879959 -3.7596365 -3.47577 -455.11327 0 30239 -455.11329 -455.11329 30.823311 34.220844 36.095077 22.154013 -455.11329 0 Loop time of 0.0636249 on 1 procs for 37 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 = -455.113269837 -455.113294702 -455.113294702 Force two-norm initial, final = 0.00907557 0.0672504 Force max component initial, final = 0.00463516 0.0445006 Final line search alpha, max atom move = 1.71445e-06 7.62939e-08 Iterations, force evaluations = 37 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047291 | 0.047291 | 0.047291 | 0.0 | 74.33 Neigh | 0.0093415 | 0.0093415 | 0.0093415 | 0.0 | 14.68 Comm | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.004763 | | | 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: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30239 -455.12339 -455.12339 -22.536244 33.751459 13.908893 -115.26908 -455.12339 0 30259 -455.12352 -455.12352 -3.6969902 -7.2642703 -7.2022901 3.3755898 -455.12352 0 Loop time of 0.0380089 on 1 procs for 20 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 = -455.12339093 -455.12351959 -455.12351959 Force two-norm initial, final = 0.15465 0.0160744 Force max component initial, final = 0.14211 0.00895505 Final line search alpha, max atom move = 3.05176e-05 2.73287e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025521 | 0.025521 | 0.025521 | 0.0 | 67.14 Neigh | 0.0085211 | 0.0085211 | 0.0085211 | 0.0 | 22.42 Comm | 0.0013485 | 0.0013485 | 0.0013485 | 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 | | 0.002587 | | | 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: 15600 ave 15600 max 15600 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 : 30259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30259 -455.14243 -455.14243 -103.18099 -11.18726 -47.594957 -250.76076 -455.14243 0 30300 -455.14305 -455.14305 -5.6706377 -3.4186868 -11.488216 -2.1050103 -455.14305 0 30324 -455.14308 -455.14308 -6.0411808 -0.71464722 -11.250568 -6.1583276 -455.14308 0 Loop time of 0.0975029 on 1 procs for 65 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 = -455.142434137 -455.143081658 -455.143081658 Force two-norm initial, final = 0.324289 0.0167867 Force max component initial, final = 0.309142 0.0138684 Final line search alpha, max atom move = 6.10352e-05 8.4646e-07 Iterations, force evaluations = 65 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064001 | 0.064001 | 0.064001 | 0.0 | 65.64 Neigh | 0.023219 | 0.023219 | 0.023219 | 0.0 | 23.81 Comm | 0.0036225 | 0.0036225 | 0.0036225 | 0.0 | 3.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.09 Other | | 0.006552 | | | 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: 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 : 30324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30324 -455.17117 -455.17117 -146.68359 -6.1109989 -66.313962 -367.62581 -455.17117 0 30343 -455.17205 -455.17205 20.414637 36.817037 0.27188971 24.154984 -455.17205 0 Loop time of 0.0452971 on 1 procs for 19 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 = -455.171170377 -455.172046459 -455.172046459 Force two-norm initial, final = 0.472324 0.0612779 Force max component initial, final = 0.45317 0.045374 Final line search alpha, max atom move = 1.68145e-06 7.62939e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032535 | 0.032535 | 0.032535 | 0.0 | 71.83 Neigh | 0.0076604 | 0.0076604 | 0.0076604 | 0.0 | 16.91 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003507 | | | 7.74 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30343 -455.20909 -455.20909 -160.0167 23.436991 -67.912055 -435.57504 -455.20909 0 30359 -455.2106 -455.2106 71.953611 0.25550953 122.92972 92.675601 -455.2106 0 Loop time of 0.0392389 on 1 procs for 16 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 = -455.209088428 -455.210603459 -455.210603459 Force two-norm initial, final = 0.560349 0.197233 Force max component initial, final = 0.536849 0.151495 Final line search alpha, max atom move = 1.70815e-07 2.58775e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027523 | 0.027523 | 0.027523 | 0.0 | 70.14 Neigh | 0.0076962 | 0.0076962 | 0.0076962 | 0.0 | 19.61 Comm | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.00265 | | | 6.75 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30359 -455.25589 -455.25589 -142.60602 -25.166357 45.755068 -448.40679 -455.25589 0 30393 -455.26081 -455.26081 67.009839 86.410057 46.777656 67.841805 -455.26081 0 Loop time of 0.058975 on 1 procs for 34 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 = -455.255891474 -455.260811902 -455.260811902 Force two-norm initial, final = 0.590008 0.154186 Force max component initial, final = 0.552559 0.106459 Final line search alpha, max atom move = 4.74237e-07 5.04867e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040244 | 0.040244 | 0.040244 | 0.0 | 68.24 Neigh | 0.012824 | 0.012824 | 0.012824 | 0.0 | 21.75 Comm | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003742 | | | 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: 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 = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30393 -455.31704 -455.31704 -177.94305 60.214028 -34.712867 -559.33032 -455.31704 0 30400 -455.31942 -455.31942 -64.099795 11.434868 -120.90586 -82.828395 -455.31942 0 30438 -455.32213 -455.32213 66.36612 66.294102 59.129987 73.674272 -455.32213 0 Loop time of 0.069905 on 1 procs for 45 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 = -455.317044175 -455.322130448 -455.322130448 Force two-norm initial, final = 0.717399 0.147794 Force max component initial, final = 0.689089 0.0907828 Final line search alpha, max atom move = 4.99215e-07 4.53202e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047658 | 0.047658 | 0.047658 | 0.0 | 68.17 Neigh | 0.015081 | 0.015081 | 0.015081 | 0.0 | 21.57 Comm | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 3.59 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004586 | | | 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: 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 = 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 : 30438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30438 -455.38738 -455.38738 -188.79875 60.847594 -19.579191 -607.66466 -455.38738 0 30500 -455.39312 -455.39312 -28.944498 16.594865 -5.089964 -98.338395 -455.39312 0 30557 -455.39402 -455.39402 -9.3993115 -2.8249302 -3.8986699 -21.474334 -455.39402 0 Loop time of 0.205277 on 1 procs for 119 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 = -455.387378106 -455.394018056 -455.394018056 Force two-norm initial, final = 0.777383 0.031371 Force max component initial, final = 0.748456 0.0264563 Final line search alpha, max atom move = 8.54762e-06 2.26138e-07 Iterations, force evaluations = 119 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10876 | 0.10876 | 0.10876 | 0.0 | 52.98 Neigh | 0.075727 | 0.075727 | 0.075727 | 0.0 | 36.89 Comm | 0.0088806 | 0.0088806 | 0.0088806 | 0.0 | 4.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.07 Other | | 0.01175 | | | 5.72 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: 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 = 173 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30557 -455.46513 -455.46513 -262.41627 15.930442 -75.149674 -728.02956 -455.46513 0 30600 -455.46992 -455.46992 -11.394579 34.935825 -69.762415 0.64285325 -455.46992 0 30633 -455.47026 -455.47026 11.933193 -20.468707 21.911673 34.356613 -455.47026 0 Loop time of 0.112455 on 1 procs for 76 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 = -455.465132114 -455.47025718 -455.47025718 Force two-norm initial, final = 0.929776 0.0599294 Force max component initial, final = 0.896532 0.0423222 Final line search alpha, max atom move = 2.16294e-06 9.15401e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073553 | 0.073553 | 0.073553 | 0.0 | 65.41 Neigh | 0.027183 | 0.027183 | 0.027183 | 0.0 | 24.17 Comm | 0.0040941 | 0.0040941 | 0.0040941 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.09 Other | | 0.007506 | | | 6.67 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 = 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 : 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 -455.5424 -455.5424 -238.85591 -7.3605861 -39.514735 -669.69241 -455.5424 0 30653 -455.54612 -455.54612 20.486438 58.119956 7.6091289 -4.2697694 -455.54612 0 Loop time of 0.0463278 on 1 procs for 20 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 = -455.542398483 -455.546115437 -455.546115437 Force two-norm initial, final = 0.85352 0.0910221 Force max component initial, final = 0.824491 0.0715255 Final line search alpha, max atom move = 1.06667e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032043 | 0.032043 | 0.032043 | 0.0 | 69.17 Neigh | 0.0095484 | 0.0095484 | 0.0095484 | 0.0 | 20.61 Comm | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003101 | | | 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: 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 = 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 : 30653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30653 -455.6131 -455.6131 -225.07823 32.21777 -40.434302 -667.01815 -455.6131 0 30700 -455.6189 -455.6189 -4.4636687 -8.5511697 -31.121672 26.281835 -455.6189 0 30735 -455.61998 -455.61998 11.610716 -29.484352 35.748564 28.567935 -455.61998 0 Loop time of 0.12689 on 1 procs for 82 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 = -455.613103742 -455.61998073 -455.61998073 Force two-norm initial, final = 0.846559 0.0716713 Force max component initial, final = 0.821023 0.0439945 Final line search alpha, max atom move = 1.73417e-06 7.62939e-08 Iterations, force evaluations = 82 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083382 | 0.083382 | 0.083382 | 0.0 | 65.71 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 24.05 Comm | 0.0045748 | 0.0045748 | 0.0045748 | 0.0 | 3.61 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.07 Other | | 0.008314 | | | 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: 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 = 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 : 30735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30735 -455.67954 -455.67954 -222.53473 -106.13823 10.871149 -572.33712 -455.67954 0 30771 -455.68248 -455.68248 11.781853 1.1431315 12.113104 22.089324 -455.68248 0 Loop time of 0.054544 on 1 procs for 36 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 = -455.679540216 -455.682481383 -455.682481383 Force two-norm initial, final = 0.739036 0.0392243 Force max component initial, final = 0.704337 0.0271915 Final line search alpha, max atom move = 5.98387e-06 1.6271e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037406 | 0.037406 | 0.037406 | 0.0 | 68.58 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 21.51 Comm | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003477 | | | 6.37 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: 15624 ave 15624 max 15624 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 = 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 : 30771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30771 -455.72757 -455.72757 -184.0724 -119.32361 19.116937 -452.01051 -455.72757 0 30800 -455.72955 -455.72955 -14.285716 27.511835 -71.996531 1.6275486 -455.72955 0 30828 -455.73066 -455.73066 8.7949816 11.897594 15.513672 -1.0263211 -455.73066 0 Loop time of 0.0961449 on 1 procs for 57 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 = -455.727567099 -455.730662209 -455.730662209 Force two-norm initial, final = 0.595448 0.0391566 Force max component initial, final = 0.556162 0.0190831 Final line search alpha, max atom move = 7.62895e-06 1.45584e-07 Iterations, force evaluations = 57 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060958 | 0.060958 | 0.060958 | 0.0 | 63.40 Neigh | 0.02512 | 0.02512 | 0.02512 | 0.0 | 26.13 Comm | 0.0035405 | 0.0035405 | 0.0035405 | 0.0 | 3.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.006423 | | | 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 = 57 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 : 30828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30828 -455.75828 -455.75828 -126.50983 -133.00293 66.944032 -313.47058 -455.75828 0 30849 -455.75889 -455.75889 11.461312 14.702068 19.166947 0.51491973 -455.75889 0 Loop time of 0.0448868 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 = -455.758277138 -455.75889384 -455.75889384 Force two-norm initial, final = 0.434639 0.0477322 Force max component initial, final = 0.385643 0.0235732 Final line search alpha, max atom move = 4.21052e-06 9.92555e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029637 | 0.029637 | 0.029637 | 0.0 | 66.03 Neigh | 0.010568 | 0.010568 | 0.010568 | 0.0 | 23.54 Comm | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003029 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30849 -455.76555 -455.76555 -43.620544 -132.45332 116.4272 -114.83551 -455.76555 0 30854 -455.7656 -455.7656 25.271528 26.175443 20.486818 29.152323 -455.7656 0 Loop time of 0.022547 on 1 procs for 5 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 = -455.765552299 -455.765600218 -455.765600218 Force two-norm initial, final = 0.260325 0.0608907 Force max component initial, final = 0.162933 0.035863 Final line search alpha, max atom move = 2.58212e-06 9.26027e-08 Iterations, force evaluations = 5 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018085 | 0.018085 | 0.018085 | 0.0 | 80.21 Neigh | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 8.25 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.00186 | | | 8.25 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30854 -455.75215 -455.75215 50.428698 -109.2022 152.8611 107.6272 -455.75215 0 30866 -455.75236 -455.75236 19.382994 27.531474 16.916084 13.701424 -455.75236 0 Loop time of 0.0248249 on 1 procs for 12 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 = -455.752151894 -455.752355443 -455.752355443 Force two-norm initial, final = 0.270279 0.0493585 Force max component initial, final = 0.18803 0.0338744 Final line search alpha, max atom move = 3.90185e-06 1.32173e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018694 | 0.018694 | 0.018694 | 0.0 | 75.30 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 14.80 Comm | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001652 | | | 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: 15600 ave 15600 max 15600 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 : 30866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30866 -455.72265 -455.72265 112.1071 -89.188709 169.42591 256.08411 -455.72265 0 30877 -455.72314 -455.72314 16.826472 32.315569 36.703014 -18.539166 -455.72314 0 Loop time of 0.0315092 on 1 procs for 11 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 = -455.7226467 -455.72314173 -455.72314173 Force two-norm initial, final = 0.401862 0.0715723 Force max component initial, final = 0.315008 0.045146 Final line search alpha, max atom move = 1.22941e-05 5.5503e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023008 | 0.023008 | 0.023008 | 0.0 | 73.02 Neigh | 0.0050473 | 0.0050473 | 0.0050473 | 0.0 | 16.02 Comm | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002336 | | | 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: 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 = 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 : 30877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30877 -455.68268 -455.68268 161.5999 -56.154427 194.03585 346.91827 -455.68268 0 30897 -455.68383 -455.68383 24.822907 13.201082 38.381081 22.886558 -455.68383 0 Loop time of 0.0386381 on 1 procs for 20 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 = -455.682675025 -455.683825169 -455.683825169 Force two-norm initial, final = 0.507278 0.0633986 Force max component initial, final = 0.426771 0.0472155 Final line search alpha, max atom move = 2.77125e-06 1.30846e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027802 | 0.027802 | 0.027802 | 0.0 | 71.96 Neigh | 0.0068681 | 0.0068681 | 0.0068681 | 0.0 | 17.78 Comm | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002665 | | | 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: 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 : 30897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30897 -455.63824 -455.63824 202.11278 -48.464367 190.18507 464.61763 -455.63824 0 30900 -455.63839 -455.63839 110.30487 120.39354 125.35718 85.163883 -455.63839 0 30924 -455.64037 -455.64037 28.223326 30.808251 26.362791 27.498936 -455.64037 0 Loop time of 0.0512271 on 1 procs for 27 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 = -455.638239665 -455.640367989 -455.640367989 Force two-norm initial, final = 0.642259 0.0658805 Force max component initial, final = 0.571614 0.0379171 Final line search alpha, max atom move = 1.5414e-06 5.84455e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035189 | 0.035189 | 0.035189 | 0.0 | 68.69 Neigh | 0.01069 | 0.01069 | 0.01069 | 0.0 | 20.87 Comm | 0.001739 | 0.001739 | 0.001739 | 0.0 | 3.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003542 | | | 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: 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 : 30924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30924 -455.59578 -455.59578 209.89541 -16.979473 161.67796 484.98773 -455.59578 0 30975 -455.59798 -455.59798 50.762425 86.230362 21.822511 44.234404 -455.59798 0 Loop time of 0.070715 on 1 procs for 51 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 = -455.595782219 -455.597984997 -455.597984997 Force two-norm initial, final = 0.645511 0.1227 Force max component initial, final = 0.596749 0.10614 Final line search alpha, max atom move = 4.64141e-07 4.92638e-08 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048568 | 0.048568 | 0.048568 | 0.0 | 68.68 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 21.30 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004588 | | | 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: 15624 ave 15624 max 15624 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 : 30975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30975 -455.55813 -455.55813 216.55732 40.499728 137.05559 472.11666 -455.55813 0 31000 -455.55957 -455.55957 27.942483 40.679968 21.31341 21.834072 -455.55957 0 Loop time of 0.048991 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 = -455.558132976 -455.55956836 -455.55956836 Force two-norm initial, final = 0.621974 0.0674208 Force max component initial, final = 0.580981 0.0500736 Final line search alpha, max atom move = 1.82239e-06 9.12539e-08 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031265 | 0.031265 | 0.031265 | 0.0 | 63.82 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 26.35 Comm | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.00298 | | | 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: 15624 ave 15624 max 15624 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 : 31000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31000 -455.52677 -455.52677 165.58964 -5.1728298 113.66682 388.27494 -455.52677 0 31039 -455.52827 -455.52827 8.7653518 21.118561 0.83675064 4.3407436 -455.52827 0 Loop time of 0.07307 on 1 procs for 39 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 = -455.526769537 -455.528267769 -455.528267769 Force two-norm initial, final = 0.509002 0.0328543 Force max component initial, final = 0.477872 0.0259981 Final line search alpha, max atom move = 5.86918e-06 1.52588e-07 Iterations, force evaluations = 39 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048963 | 0.048963 | 0.048963 | 0.0 | 67.01 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 22.36 Comm | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.10 Other | | 0.005043 | | | 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 = 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 : 31039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31039 -455.50458 -455.50458 112.46113 -15.56062 68.525266 284.41875 -455.50458 0 31072 -455.50527 -455.50527 -5.7382251 -11.066864 -4.992689 -1.1551221 -455.50527 0 Loop time of 0.059181 on 1 procs for 33 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 = -455.504584875 -455.505268699 -455.505268699 Force two-norm initial, final = 0.371017 0.0220358 Force max component initial, final = 0.350091 0.0136245 Final line search alpha, max atom move = 1.52588e-05 2.07893e-07 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041824 | 0.041824 | 0.041824 | 0.0 | 70.67 Neigh | 0.011105 | 0.011105 | 0.011105 | 0.0 | 18.76 Comm | 0.002043 | 0.002043 | 0.002043 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.12 Other | | 0.004136 | | | 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: 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 = 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 : 31072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31072 -455.49155 -455.49155 62.143822 -31.459713 36.934886 180.95629 -455.49155 0 31100 -455.49201 -455.49201 23.480846 29.750523 -13.430001 54.122017 -455.49201 0 31119 -455.49221 -455.49221 4.2837508 5.2533826 3.243788 4.3540817 -455.49221 0 Loop time of 0.077071 on 1 procs for 47 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 = -455.491548973 -455.492214144 -455.492214144 Force two-norm initial, final = 0.236483 0.0152467 Force max component initial, final = 0.222759 0.00646765 Final line search alpha, max atom move = 3.05176e-05 1.97377e-07 Iterations, force evaluations = 47 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050994 | 0.050994 | 0.050994 | 0.0 | 66.17 Neigh | 0.017913 | 0.017913 | 0.017913 | 0.0 | 23.24 Comm | 0.0027835 | 0.0027835 | 0.0027835 | 0.0 | 3.61 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 | 0.09 Other | | 0.005295 | | | 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: 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 = 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 : 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 -455.48907 -455.48907 36.070505 6.6526047 18.851059 82.707851 -455.48907 0 31120 -455.48907 -455.48907 36.070505 6.6526047 18.851059 82.707851 -455.48907 0 Loop time of 0.01913 on 1 procs for 1 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 = -455.489072445 -455.489072445 -455.489072445 Force two-norm initial, final = 0.106428 0.106428 Force max component initial, final = 0.101819 0.101819 Final line search alpha, max atom move = 7.49309e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01617 | 0.01617 | 0.01617 | 0.0 | 84.53 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 3.64 Comm | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001693 | | | 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: 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 : 31120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31120 -455.4963 -455.4963 31.958017 30.301688 8.4773442 57.09502 -455.4963 0 31121 -455.4963 -455.4963 31.958017 30.301688 8.4773442 57.09502 -455.4963 0 Loop time of 0.0194631 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 = -455.496303866 -455.496303866 -455.496303866 Force two-norm initial, final = 0.0813245 0.0813245 Force max component initial, final = 0.070288 0.070288 Final line search alpha, max atom move = 1.08545e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016016 | 0.016016 | 0.016016 | 0.0 | 82.29 Neigh | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 5.58 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001759 | | | 9.04 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: 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 : 31121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31121 -455.51328 -455.51328 -7.7859182 71.957498 -26.348094 -68.967159 -455.51328 0 31123 -455.51329 -455.51329 42.878886 42.954923 33.220345 52.461388 -455.51329 0 Loop time of 0.0153642 on 1 procs for 2 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 = -455.513275199 -455.513289235 -455.513289235 Force two-norm initial, final = 0.136467 0.105205 Force max component initial, final = 0.0885847 0.0645875 Final line search alpha, max atom move = 7.34444e-07 4.74359e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01292 | 0.01292 | 0.01292 | 0.0 | 84.09 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.86 Comm | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001215 | | | 7.90 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: 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 : 31123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31123 -455.53843 -455.53843 -32.164921 92.824417 -23.53273 -165.78645 -455.53843 0 31133 -455.53928 -455.53928 41.70275 32.448168 37.378854 55.281227 -455.53928 0 Loop time of 0.0275691 on 1 procs for 10 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 = -455.538426695 -455.539279715 -455.539279715 Force two-norm initial, final = 0.265724 0.10165 Force max component initial, final = 0.204088 0.0680602 Final line search alpha, max atom move = 6.64678e-07 4.52381e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019375 | 0.019375 | 0.019375 | 0.0 | 70.28 Neigh | 0.0053074 | 0.0053074 | 0.0053074 | 0.0 | 19.25 Comm | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001868 | | | 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 = 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 : 31133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31133 -455.57124 -455.57124 -67.484656 81.732498 -40.652853 -243.53361 -455.57124 0 31154 -455.57288 -455.57288 17.51175 33.098934 32.478441 -13.042125 -455.57288 0 Loop time of 0.0383542 on 1 procs for 21 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 = -455.571242958 -455.572882193 -455.572882193 Force two-norm initial, final = 0.349317 0.0653535 Force max component initial, final = 0.299779 0.0407367 Final line search alpha, max atom move = 1.87285e-06 7.62939e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027837 | 0.027837 | 0.027837 | 0.0 | 72.58 Neigh | 0.00651 | 0.00651 | 0.00651 | 0.0 | 16.97 Comm | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002638 | | | 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: 15600 ave 15600 max 15600 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 : 31154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31154 -455.61057 -455.61057 -121.88673 77.357545 -67.36732 -375.65042 -455.61057 0 31181 -455.61193 -455.61193 40.463331 46.206301 33.047885 42.135807 -455.61193 0 Loop time of 0.0393789 on 1 procs for 27 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 = -455.610569602 -455.611930275 -455.611930275 Force two-norm initial, final = 0.492759 0.0922704 Force max component initial, final = 0.462372 0.0568576 Final line search alpha, max atom move = 7.2377e-07 4.11519e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029374 | 0.029374 | 0.029374 | 0.0 | 74.59 Neigh | 0.005872 | 0.005872 | 0.005872 | 0.0 | 14.91 Comm | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002772 | | | 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: 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 : 31181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31181 -455.65231 -455.65231 -116.13405 85.661698 -84.495229 -349.56863 -455.65231 0 31195 -455.65357 -455.65357 50.225439 25.468422 38.260284 86.94761 -455.65357 0 Loop time of 0.031929 on 1 procs for 14 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 = -455.65231096 -455.653570671 -455.653570671 Force two-norm initial, final = 0.47651 0.130693 Force max component initial, final = 0.430218 0.10703 Final line search alpha, max atom move = 7.12825e-07 7.62939e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023517 | 0.023517 | 0.023517 | 0.0 | 73.65 Neigh | 0.0051672 | 0.0051672 | 0.0051672 | 0.0 | 16.18 Comm | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002114 | | | 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: 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 = 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 : 31195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31195 -455.69271 -455.69271 -103.13722 70.807837 -90.373789 -289.84572 -455.69271 0 31200 -455.69342 -455.69342 -109.23369 -726.09676 307.70035 90.695341 -455.69342 0 31228 -455.69574 -455.69574 28.971967 27.317357 25.321832 34.276713 -455.69574 0 Loop time of 0.0502388 on 1 procs for 33 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 = -455.692712155 -455.695740489 -455.695740489 Force two-norm initial, final = 0.417499 0.0689853 Force max component initial, final = 0.356675 0.0421843 Final line search alpha, max atom move = 1.47948e-06 6.24107e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035769 | 0.035769 | 0.035769 | 0.0 | 71.20 Neigh | 0.0092571 | 0.0092571 | 0.0092571 | 0.0 | 18.43 Comm | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 3.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003434 | | | 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 = 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 : 31228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31228 -455.73083 -455.73083 -102.1903 99.280057 -112.76254 -293.08843 -455.73083 0 31267 -455.7326 -455.7326 29.317069 11.726593 44.063926 32.160688 -455.7326 0 Loop time of 0.0526888 on 1 procs for 39 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 = -455.730831963 -455.732595342 -455.732595342 Force two-norm initial, final = 0.424603 0.0767514 Force max component initial, final = 0.360628 0.0542195 Final line search alpha, max atom move = 1.57381e-06 8.5331e-08 Iterations, force evaluations = 39 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037659 | 0.037659 | 0.037659 | 0.0 | 71.47 Neigh | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 18.14 Comm | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.003565 | | | 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 = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31267 -455.75783 -455.75783 -58.883864 112.49122 -91.865382 -197.27743 -455.75783 0 31278 -455.75826 -455.75826 25.886478 6.4125629 21.173453 50.073418 -455.75826 0 Loop time of 0.024678 on 1 procs for 11 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 = -455.757832001 -455.758263803 -455.758263803 Force two-norm initial, final = 0.309177 0.0748714 Force max component initial, final = 0.242714 0.061615 Final line search alpha, max atom move = 1.59545e-06 9.83036e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017762 | 0.017762 | 0.017762 | 0.0 | 71.97 Neigh | 0.004276 | 0.004276 | 0.004276 | 0.0 | 17.33 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001737 | | | 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: 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 : 31278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31278 -455.76755 -455.76755 -1.9142312 123.95108 -95.486493 -34.207276 -455.76755 0 31280 -455.76756 -455.76756 12.235428 5.8756281 9.0991465 21.73151 -455.76756 0 Loop time of 0.0135288 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 = -455.767547527 -455.767557185 -455.767557185 Force two-norm initial, final = 0.201994 0.0536218 Force max component initial, final = 0.152491 0.0267364 Final line search alpha, max atom move = 3.12261e-06 8.34872e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011351 | 0.011351 | 0.011351 | 0.0 | 83.90 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 5.69 Comm | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.14 Other | | 0.001007 | | | 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: 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 : 31280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31280 -455.75712 -455.75712 58.29691 132.52229 -73.065554 115.43399 -455.75712 0 31285 -455.75714 -455.75714 8.3564343 14.645117 9.7360115 0.68817415 -455.75714 0 Loop time of 0.0183289 on 1 procs for 5 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 = -455.757122986 -455.757135743 -455.757135743 Force two-norm initial, final = 0.236602 0.0401283 Force max component initial, final = 0.163034 0.0180153 Final line search alpha, max atom move = 4.23495e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014193 | 0.014193 | 0.014193 | 0.0 | 77.44 Neigh | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 12.13 Comm | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001303 | | | 7.11 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 = 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 : 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 -455.72503 -455.72503 130.96644 138.77326 -32.600802 286.72685 -455.72503 0 31300 -455.72581 -455.72581 -3.5914907 33.445549 -129.0896 84.869579 -455.72581 0 31304 -455.72583 -455.72583 3.4188612 -5.8027401 6.4791597 9.580164 -455.72583 0 Loop time of 0.0352619 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 = -455.725033822 -455.72582729 -455.72582729 Force two-norm initial, final = 0.409141 0.0241767 Force max component initial, final = 0.352753 0.0117851 Final line search alpha, max atom move = 1.52588e-05 1.79826e-07 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025071 | 0.025071 | 0.025071 | 0.0 | 71.10 Neigh | 0.0064569 | 0.0064569 | 0.0064569 | 0.0 | 18.31 Comm | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 3.59 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002423 | | | 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: 15600 ave 15600 max 15600 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 : 31304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31304 -455.67331 -455.67331 189.05001 91.184285 2.3627435 473.60301 -455.67331 0 31329 -455.67526 -455.67526 49.357351 84.059751 80.374344 -16.362042 -455.67526 0 Loop time of 0.047169 on 1 procs for 25 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 = -455.673312122 -455.675262702 -455.675262702 Force two-norm initial, final = 0.616929 0.145883 Force max component initial, final = 0.582711 0.10345 Final line search alpha, max atom move = 4.22492e-07 4.37066e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032658 | 0.032658 | 0.032658 | 0.0 | 69.24 Neigh | 0.0094333 | 0.0094333 | 0.0094333 | 0.0 | 20.00 Comm | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003356 | | | 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: 15600 ave 15600 max 15600 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 : 31329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31329 -455.60621 -455.60621 274.99794 131.66477 104.79412 588.53493 -455.60621 0 31351 -455.60975 -455.60975 -28.832771 -37.488177 -54.643476 5.6333403 -455.60975 0 Loop time of 0.0405779 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 = -455.606214694 -455.609754648 -455.609754648 Force two-norm initial, final = 0.784802 0.0861583 Force max component initial, final = 0.724193 0.0672527 Final line search alpha, max atom move = 1.21546e-06 8.1743e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028383 | 0.028383 | 0.028383 | 0.0 | 69.95 Neigh | 0.0077856 | 0.0077856 | 0.0077856 | 0.0 | 19.19 Comm | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.002906 | | | 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 = 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 : 31351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31351 -455.52969 -455.52969 219.90911 -41.178378 -7.3395826 708.2453 -455.52969 0 31376 -455.53472 -455.53472 95.225692 95.693362 106.43937 83.544347 -455.53472 0 Loop time of 0.045702 on 1 procs for 25 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 = -455.529690874 -455.534722276 -455.534722276 Force two-norm initial, final = 0.908607 0.207545 Force max component initial, final = 0.871676 0.13103 Final line search alpha, max atom move = 2.07011e-07 2.71246e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029515 | 0.029515 | 0.029515 | 0.0 | 64.58 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 24.89 Comm | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.11 Other | | 0.002973 | | | 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: 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 = 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 : 31376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31376 -455.45033 -455.45033 350.4896 54.552438 167.12452 829.79184 -455.45033 0 31400 -455.45546 -455.45546 -1.0585735 41.546669 -23.522917 -21.199472 -455.45546 0 31440 -455.45683 -455.45683 -15.912199 -18.926811 -6.8282482 -21.981539 -455.45683 0 Loop time of 0.092778 on 1 procs for 64 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 = -455.450332626 -455.45682549 -455.45682549 Force two-norm initial, final = 1.07247 0.0419874 Force max component initial, final = 1.02139 0.0270505 Final line search alpha, max atom move = 5.88473e-06 1.59185e-07 Iterations, force evaluations = 64 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063121 | 0.063121 | 0.063121 | 0.0 | 68.03 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 20.85 Comm | 0.0033429 | 0.0033429 | 0.0033429 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.09 Other | | 0.00687 | | | 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: 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 = 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 : 31440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31440 -455.37451 -455.37451 245.53378 -60.253586 64.238793 732.61613 -455.37451 0 31500 -455.38008 -455.38008 -112.57548 -174.61866 -90.216213 -72.891569 -455.38008 0 31506 -455.38016 -455.38016 31.030794 27.462389 -0.98497098 66.614963 -455.38016 0 Loop time of 0.093406 on 1 procs for 66 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 = -455.374513914 -455.380162703 -455.380162703 Force two-norm initial, final = 0.942537 0.0931972 Force max component initial, final = 0.902017 0.0819984 Final line search alpha, max atom move = 9.90334e-07 8.12058e-08 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064578 | 0.064578 | 0.064578 | 0.0 | 69.14 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 19.84 Comm | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 3.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.09 Other | | 0.006827 | | | 7.31 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31506 -455.35692 -455.35692 121.7095 60.584028 -6.5655247 311.10998 -455.35692 0 31530 -455.35749 -455.35749 19.027261 13.012907 22.601891 21.466984 -455.35749 0 Loop time of 0.043761 on 1 procs for 24 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 = -455.356917351 -455.357491846 -455.357491846 Force two-norm initial, final = 0.401054 0.0445577 Force max component initial, final = 0.383121 0.0278388 Final line search alpha, max atom move = 3.04678e-06 8.48187e-08 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03217 | 0.03217 | 0.03217 | 0.0 | 73.51 Neigh | 0.0065117 | 0.0065117 | 0.0065117 | 0.0 | 14.88 Comm | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003563 | | | 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: 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 : 31530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31530 -455.28133 -455.28133 294.98967 5.9427376 101.56501 777.46125 -455.28133 0 31561 -455.28571 -455.28571 15.898652 16.173954 24.010158 7.5118438 -455.28571 0 Loop time of 0.0541351 on 1 procs for 31 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.281333281 -455.285705329 -455.285705329 Force two-norm initial, final = 0.994191 0.0468465 Force max component initial, final = 0.9575 0.0295788 Final line search alpha, max atom move = 5.04632e-06 1.49264e-07 Iterations, force evaluations = 31 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03473 | 0.03473 | 0.03473 | 0.0 | 64.16 Neigh | 0.01386 | 0.01386 | 0.01386 | 0.0 | 25.60 Comm | 0.001992 | 0.001992 | 0.001992 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003504 | | | 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: 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 = 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 : 31561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31561 -455.21986 -455.21986 282.62656 32.946223 105.32095 709.6125 -455.21986 0 31600 -455.22489 -455.22489 -43.240434 200.90183 -74.579902 -256.04323 -455.22489 0 31646 -455.22648 -455.22648 40.827377 23.115997 29.159871 70.206264 -455.22648 0 Loop time of 0.114469 on 1 procs for 85 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 = -455.219859401 -455.226477116 -455.226477116 Force two-norm initial, final = 0.915571 0.100336 Force max component initial, final = 0.874148 0.0864738 Final line search alpha, max atom move = 9.51403e-07 8.22715e-08 Iterations, force evaluations = 85 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076502 | 0.076502 | 0.076502 | 0.0 | 66.83 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 22.61 Comm | 0.0040958 | 0.0040958 | 0.0040958 | 0.0 | 3.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.09 Other | | 0.007866 | | | 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: 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 = 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 : 31646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31646 -455.17488 -455.17488 273.18849 45.539965 104.46019 669.56531 -455.17488 0 31689 -455.17811 -455.17811 5.6984935 -2.2108251 2.0545025 17.251803 -455.17811 0 Loop time of 0.0726831 on 1 procs for 43 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 = -455.174875179 -455.178105943 -455.178105943 Force two-norm initial, final = 0.858235 0.0295074 Force max component initial, final = 0.825008 0.0212536 Final line search alpha, max atom move = 7.98978e-06 1.69811e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046563 | 0.046563 | 0.046563 | 0.0 | 64.06 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 25.46 Comm | 0.0026917 | 0.0026917 | 0.0026917 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.004872 | | | 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: 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 = 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 : 31689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31689 -455.13916 -455.13916 194.15401 14.296502 66.139414 502.02611 -455.13916 0 31700 -455.14053 -455.14053 -23.686769 -131.13157 -7.1101102 67.181379 -455.14053 0 31746 -455.14165 -455.14165 -2.7425948 -7.9506842 -18.143892 17.866792 -455.14165 0 Loop time of 0.086745 on 1 procs for 57 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 = -455.139164159 -455.141649896 -455.141649896 Force two-norm initial, final = 0.641879 0.0357897 Force max component initial, final = 0.618722 0.0223657 Final line search alpha, max atom move = 6.82242e-06 1.52588e-07 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053846 | 0.053846 | 0.053846 | 0.0 | 62.07 Neigh | 0.024349 | 0.024349 | 0.024349 | 0.0 | 28.07 Comm | 0.0032537 | 0.0032537 | 0.0032537 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.005204 | | | 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: 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 = 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 : 31746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31746 -455.1143 -455.1143 137.79852 3.4552211 30.137975 379.80237 -455.1143 0 31772 -455.11531 -455.11531 44.244696 49.557302 26.595747 56.581039 -455.11531 0 Loop time of 0.0486221 on 1 procs for 26 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 = -455.114297304 -455.115307476 -455.115307476 Force two-norm initial, final = 0.481621 0.105301 Force max component initial, final = 0.468175 0.0697367 Final line search alpha, max atom move = 6.73495e-07 4.69673e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033273 | 0.033273 | 0.033273 | 0.0 | 68.43 Neigh | 0.010174 | 0.010174 | 0.010174 | 0.0 | 20.92 Comm | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.11 Other | | 0.003443 | | | 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 = 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 : 31772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31772 -455.09797 -455.09797 137.43437 58.626443 57.490119 296.18655 -455.09797 0 31800 -455.09881 -455.09881 85.423515 127.55759 24.727926 103.98503 -455.09881 0 31815 -455.09904 -455.09904 38.893003 35.212109 50.185172 31.281728 -455.09904 0 Loop time of 0.066612 on 1 procs for 43 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 = -455.097969803 -455.099040604 -455.099040604 Force two-norm initial, final = 0.391665 0.0903229 Force max component initial, final = 0.365139 0.0618772 Final line search alpha, max atom move = 8.84017e-07 5.47005e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041164 | 0.041164 | 0.041164 | 0.0 | 61.80 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 28.05 Comm | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 3.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004095 | | | 6.15 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 = 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 : 31815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31815 -455.09133 -455.09133 83.894907 43.091545 64.405206 144.18797 -455.09133 0 31824 -455.09153 -455.09153 17.346334 4.7056636 2.5314716 44.801867 -455.09153 0 Loop time of 0.0311201 on 1 procs for 9 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 = -455.091331691 -455.091529701 -455.091529701 Force two-norm initial, final = 0.210362 0.0613507 Force max component initial, final = 0.177772 0.0552388 Final line search alpha, max atom move = 2.62557e-06 1.45034e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021814 | 0.021814 | 0.021814 | 0.0 | 70.10 Neigh | 0.0057807 | 0.0057807 | 0.0057807 | 0.0 | 18.58 Comm | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002383 | | | 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: 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 : 31824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31824 -455.09284 -455.09284 11.88265 8.6298666 -1.2848984 28.302982 -455.09284 0 31862 -455.0929 -455.0929 13.001262 12.343726 12.837252 13.82281 -455.0929 0 Loop time of 0.128307 on 1 procs for 38 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.09284421 -455.092898455 -455.092898455 Force two-norm initial, final = 0.0456245 0.0322023 Force max component initial, final = 0.0348974 0.017043 Final line search alpha, max atom move = 8.9531e-06 1.52588e-07 Iterations, force evaluations = 38 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087684 | 0.087684 | 0.087684 | 0.0 | 68.34 Neigh | 0.026779 | 0.026779 | 0.026779 | 0.0 | 20.87 Comm | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.09 Other | | 0.009013 | | | 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: 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 = 66 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 : 31862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31862 -455.10294 -455.10294 -41.707347 11.660833 -8.9208592 -127.86201 -455.10294 0 31900 -455.10319 -455.10319 -7.0653702 -5.2277136 -4.4557101 -11.512687 -455.10319 0 31963 -455.10346 -455.10346 5.6405306 12.47207 -11.761818 16.21134 -455.10346 0 Loop time of 0.143799 on 1 procs for 101 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.102940197 -455.103462762 -455.103462762 Force two-norm initial, final = 0.163973 0.0295554 Force max component initial, final = 0.157652 0.0199899 Final line search alpha, max atom move = 1.04222e-05 2.08339e-07 Iterations, force evaluations = 101 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10037 | 0.10037 | 0.10037 | 0.0 | 69.80 Neigh | 0.027496 | 0.027496 | 0.027496 | 0.0 | 19.12 Comm | 0.0052805 | 0.0052805 | 0.0052805 | 0.0 | 3.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.10 Other | | 0.01049 | | | 7.30 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: 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 = 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 : 31963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31963 -455.12193 -455.12193 -94.262346 8.8672332 -50.21363 -241.44064 -455.12193 0 32000 -455.1224 -455.1224 -25.914224 -7.6823083 -33.491645 -36.568718 -455.1224 0 32010 -455.12242 -455.12242 0.26193076 -1.7490642 -4.8496417 7.3844982 -455.12242 0 Loop time of 0.0685699 on 1 procs for 47 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 = -455.121931765 -455.122419986 -455.122419986 Force two-norm initial, final = 0.313278 0.0140592 Force max component initial, final = 0.297681 0.00910526 Final line search alpha, max atom move = 6.10352e-05 5.55741e-07 Iterations, force evaluations = 47 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046657 | 0.046657 | 0.046657 | 0.0 | 68.04 Neigh | 0.014719 | 0.014719 | 0.014719 | 0.0 | 21.47 Comm | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.10 Other | | 0.004619 | | | 6.74 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: 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 = 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 : 32010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32010 -455.14968 -455.14968 -143.5385 -10.600704 -59.756916 -360.25787 -455.14968 0 32038 -455.15078 -455.15078 1.500317 -7.3093597 -6.8906542 18.700965 -455.15078 0 Loop time of 0.048851 on 1 procs for 28 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 = -455.149683834 -455.150777665 -455.150777665 Force two-norm initial, final = 0.463778 0.0352945 Force max component initial, final = 0.444134 0.0230572 Final line search alpha, max atom move = 7.51713e-06 1.73324e-07 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034857 | 0.034857 | 0.034857 | 0.0 | 71.35 Neigh | 0.0089519 | 0.0089519 | 0.0089519 | 0.0 | 18.32 Comm | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.003281 | | | 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: 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 : 32038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32038 -455.18769 -455.18769 -183.61595 -23.745237 -74.265475 -452.83715 -455.18769 0 32069 -455.1893 -455.1893 30.345851 40.66446 38.10106 12.272033 -455.1893 0 Loop time of 0.0551109 on 1 procs for 31 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 = -455.187687686 -455.189303287 -455.189303287 Force two-norm initial, final = 0.580801 0.0754815 Force max component initial, final = 0.558184 0.0501104 Final line search alpha, max atom move = 1.29525e-06 6.49054e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037247 | 0.037247 | 0.037247 | 0.0 | 67.59 Neigh | 0.012202 | 0.012202 | 0.012202 | 0.0 | 22.14 Comm | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003581 | | | 6.50 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: 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 = 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 : 32069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32069 -455.23534 -455.23534 -193.20604 10.463916 -40.298877 -549.78315 -455.23534 0 32100 -455.23912 -455.23912 136.25906 178.50184 59.420499 170.85485 -455.23912 0 32134 -455.23991 -455.23991 -1.5577389 -10.080863 8.4776936 -3.070047 -455.23991 0 Loop time of 0.095674 on 1 procs for 65 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 = -455.235340827 -455.239908434 -455.239908434 Force two-norm initial, final = 0.703683 0.0243782 Force max component initial, final = 0.677556 0.0124192 Final line search alpha, max atom move = 1.26988e-05 1.57708e-07 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064012 | 0.064012 | 0.064012 | 0.0 | 66.91 Neigh | 0.021711 | 0.021711 | 0.021711 | 0.0 | 22.69 Comm | 0.0034909 | 0.0034909 | 0.0034909 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.09 Other | | 0.006355 | | | 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: 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 = 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 : 32134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32134 -455.29729 -455.29729 -256.65144 -40.465678 -75.135186 -654.35345 -455.29729 0 32179 -455.30133 -455.30133 82.2262 62.240173 110.17627 74.262159 -455.30133 0 Loop time of 0.0873079 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 = -455.297289408 -455.301325763 -455.301325763 Force two-norm initial, final = 0.83909 0.181768 Force max component initial, final = 0.806254 0.135713 Final line search alpha, max atom move = 2.43292e-07 3.30179e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054124 | 0.054124 | 0.054124 | 0.0 | 61.99 Neigh | 0.024281 | 0.024281 | 0.024281 | 0.0 | 27.81 Comm | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.005497 | | | 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: 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 = 50 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 : 32179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32179 -455.36737 -455.36737 -182.49822 51.172066 28.833485 -627.5002 -455.36737 0 32200 -455.37203 -455.37203 460.34315 341.08742 546.85749 493.08453 -455.37203 0 32231 -455.37309 -455.37309 11.804347 14.769916 14.373636 6.2694875 -455.37309 0 Loop time of 0.0908041 on 1 procs for 52 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 = -455.367374672 -455.373094314 -455.373094314 Force two-norm initial, final = 0.807921 0.0374621 Force max component initial, final = 0.772939 0.0181856 Final line search alpha, max atom move = 7.05363e-06 1.28275e-07 Iterations, force evaluations = 52 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057859 | 0.057859 | 0.057859 | 0.0 | 63.72 Neigh | 0.023381 | 0.023381 | 0.023381 | 0.0 | 25.75 Comm | 0.0033498 | 0.0033498 | 0.0033498 | 0.0 | 3.69 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 | | 0.006125 | | | 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: 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 = 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 : 32231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32231 -455.44529 -455.44529 -252.03095 26.444217 -59.729194 -722.80787 -455.44529 0 32258 -455.45038 -455.45038 8.7545341 -23.143533 -5.3287989 54.735934 -455.45038 0 Loop time of 0.055656 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 = -455.445287519 -455.450379151 -455.450379151 Force two-norm initial, final = 0.923446 0.0919805 Force max component initial, final = 0.890148 0.0674321 Final line search alpha, max atom move = 1.26866e-06 8.55486e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039383 | 0.039383 | 0.039383 | 0.0 | 70.76 Neigh | 0.010176 | 0.010176 | 0.010176 | 0.0 | 18.28 Comm | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.004141 | | | 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: 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 = 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 : 32258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32258 -455.52438 -455.52438 -254.25553 -17.609335 -68.292345 -676.86491 -455.52438 0 32300 -455.53097 -455.53097 -61.540263 140.85607 -13.676318 -311.80055 -455.53097 0 32305 -455.53106 -455.53106 36.413557 29.535835 29.613677 50.091158 -455.53106 0 Loop time of 0.0707579 on 1 procs for 47 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 = -455.524384894 -455.531063247 -455.531063247 Force two-norm initial, final = 0.868379 0.0863176 Force max component initial, final = 0.833368 0.061691 Final line search alpha, max atom move = 1.46654e-06 9.04725e-08 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04655 | 0.04655 | 0.04655 | 0.0 | 65.79 Neigh | 0.017257 | 0.017257 | 0.017257 | 0.0 | 24.39 Comm | 0.002496 | 0.002496 | 0.002496 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.00438 | | | 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: 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 = 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 : 32305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32305 -455.60159 -455.60159 -224.81708 -4.0222151 -17.648753 -652.78026 -455.60159 0 32366 -455.60925 -455.60925 45.248618 60.762217 51.435091 23.548546 -455.60925 0 Loop time of 0.0942671 on 1 procs for 61 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 = -455.601591956 -455.609254411 -455.609254411 Force two-norm initial, final = 0.836555 0.108891 Force max component initial, final = 0.803517 0.0747575 Final line search alpha, max atom move = 1.02055e-06 7.62939e-08 Iterations, force evaluations = 61 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06194 | 0.06194 | 0.06194 | 0.0 | 65.71 Neigh | 0.022681 | 0.022681 | 0.022681 | 0.0 | 24.06 Comm | 0.0034025 | 0.0034025 | 0.0034025 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.08 Other | | 0.006166 | | | 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: 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 : 32366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32366 -455.67363 -455.67363 -208.85787 -26.760404 27.99443 -627.80763 -455.67363 0 32400 -455.67801 -455.67801 -126.6689 1.7828776 -96.010846 -285.77873 -455.67801 0 32405 -455.67805 -455.67805 14.543733 18.639671 23.05014 1.9413876 -455.67805 0 Loop time of 0.070086 on 1 procs for 39 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 = -455.673628771 -455.678051915 -455.678051915 Force two-norm initial, final = 0.80505 0.0444479 Force max component initial, final = 0.772598 0.0283575 Final line search alpha, max atom move = 5.4164e-06 1.53596e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043259 | 0.043259 | 0.043259 | 0.0 | 61.72 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 28.41 Comm | 0.0026016 | 0.0026016 | 0.0026016 | 0.0 | 3.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.07 Other | | 0.004244 | | | 6.06 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 = 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 : 32405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32405 -455.7294 -455.7294 -208.23521 -119.43376 31.249581 -536.52146 -455.7294 0 32433 -455.73216 -455.73216 20.542421 18.963693 29.016034 13.647537 -455.73216 0 Loop time of 0.0552781 on 1 procs for 28 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 = -455.729401248 -455.73215813 -455.73215813 Force two-norm initial, final = 0.700361 0.0622293 Force max component initial, final = 0.660141 0.0356892 Final line search alpha, max atom move = 2.71816e-06 9.70092e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035356 | 0.035356 | 0.035356 | 0.0 | 63.96 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 25.86 Comm | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.00351 | | | 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: 15624 ave 15624 max 15624 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 : 32433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32433 -455.76568 -455.76568 -144.94527 -148.78976 76.531929 -362.57799 -455.76568 0 32455 -455.76795 -455.76795 45.032145 42.482275 46.61053 46.003629 -455.76795 0 Loop time of 0.0442569 on 1 procs for 22 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 = -455.765675765 -455.767953401 -455.767953401 Force two-norm initial, final = 0.51249 0.114867 Force max component initial, final = 0.446047 0.0573212 Final line search alpha, max atom move = 6.65495e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032713 | 0.032713 | 0.032713 | 0.0 | 73.92 Neigh | 0.0068474 | 0.0068474 | 0.0068474 | 0.0 | 15.47 Comm | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003208 | | | 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: 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 = 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 : 32455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32455 -455.78178 -455.78178 -43.239788 -129.8319 141.39217 -141.27963 -455.78178 0 32468 -455.78238 -455.78238 52.785225 64.957888 62.541392 30.856397 -455.78238 0 Loop time of 0.0384648 on 1 procs for 13 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 = -455.781775236 -455.782382007 -455.782382007 Force two-norm initial, final = 0.30731 0.124476 Force max component initial, final = 0.173919 0.0799097 Final line search alpha, max atom move = 4.77376e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025974 | 0.025974 | 0.025974 | 0.0 | 67.53 Neigh | 0.0079329 | 0.0079329 | 0.0079329 | 0.0 | 20.62 Comm | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.003165 | | | 8.23 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: 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 : 32468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32468 -455.77602 -455.77602 48.673279 -92.133706 196.56361 41.589932 -455.77602 0 32487 -455.77776 -455.77776 53.972405 61.450803 47.397016 53.069397 -455.77776 0 Loop time of 0.035301 on 1 procs for 19 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 = -455.776017544 -455.777762806 -455.777762806 Force two-norm initial, final = 0.275721 0.126146 Force max component initial, final = 0.241767 0.0755982 Final line search alpha, max atom move = 6.85277e-07 5.18057e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030037 | 0.030037 | 0.030037 | 0.0 | 85.09 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.19 Comm | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.003071 | | | 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: 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 : 32487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32487 -455.75379 -455.75379 127.58754 -72.813744 210.51263 245.06372 -455.75379 0 32500 -455.75447 -455.75447 30.579569 5.5723091 -66.856548 153.02295 -455.75447 0 32514 -455.75477 -455.75477 21.129996 18.508048 28.649807 16.232132 -455.75477 0 Loop time of 0.0520101 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 = -455.753794341 -455.754771872 -455.754771872 Force two-norm initial, final = 0.419497 0.0543878 Force max component initial, final = 0.301417 0.0352346 Final line search alpha, max atom move = 2.16531e-06 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034346 | 0.034346 | 0.034346 | 0.0 | 66.04 Neigh | 0.012273 | 0.012273 | 0.012273 | 0.0 | 23.60 Comm | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003416 | | | 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: 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 = 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 : 32514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32514 -455.71918 -455.71918 156.19759 -76.921579 199.96021 345.55413 -455.71918 0 32566 -455.72049 -455.72049 32.357771 20.460517 21.051412 55.561384 -455.72049 0 Loop time of 0.090467 on 1 procs for 52 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 = -455.719176888 -455.720486545 -455.720486545 Force two-norm initial, final = 0.511143 0.0789144 Force max component initial, final = 0.425045 0.0683346 Final line search alpha, max atom move = 1.52048e-06 1.03902e-07 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054816 | 0.054816 | 0.054816 | 0.0 | 60.59 Neigh | 0.026476 | 0.026476 | 0.026476 | 0.0 | 29.27 Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.08 Other | | 0.005697 | | | 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 = 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 : 32566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32566 -455.6793 -455.6793 203.3378 -44.623418 187.14977 467.48705 -455.6793 0 32596 -455.68069 -455.68069 24.947504 5.0144149 28.15148 41.676616 -455.68069 0 Loop time of 0.0629148 on 1 procs for 30 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 = -455.679297001 -455.680693963 -455.680693963 Force two-norm initial, final = 0.636553 0.0640233 Force max component initial, final = 0.575076 0.0512588 Final line search alpha, max atom move = 1.67819e-06 8.60218e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041511 | 0.041511 | 0.041511 | 0.0 | 65.98 Neigh | 0.014688 | 0.014688 | 0.014688 | 0.0 | 23.35 Comm | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.10 Other | | 0.004386 | | | 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: 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 : 32596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32596 -455.63904 -455.63904 206.39554 -46.567608 182.36623 483.388 -455.63904 0 32600 -455.63923 -455.63923 -94.704577 -179.91519 -254.74318 150.54463 -455.63923 0 32624 -455.6407 -455.6407 41.887468 55.878355 -0.42941268 70.213463 -455.6407 0 Loop time of 0.048058 on 1 procs for 28 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 = -455.639035659 -455.640696943 -455.640696943 Force two-norm initial, final = 0.655128 0.112516 Force max component initial, final = 0.594708 0.0863675 Final line search alpha, max atom move = 6.71696e-07 5.80128e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033018 | 0.033018 | 0.033018 | 0.0 | 68.70 Neigh | 0.010112 | 0.010112 | 0.010112 | 0.0 | 21.04 Comm | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 3.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.003211 | | | 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 = 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 : 32624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32624 -455.6027 -455.6027 210.88825 5.9876724 135.35731 491.31977 -455.6027 0 32644 -455.60419 -455.60419 10.770615 8.5686135 9.3489996 14.394232 -455.60419 0 Loop time of 0.0486639 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 = -455.602703813 -455.604187095 -455.604187095 Force two-norm initial, final = 0.640415 0.0411324 Force max component initial, final = 0.604536 0.0177076 Final line search alpha, max atom move = 4.30855e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030993 | 0.030993 | 0.030993 | 0.0 | 63.69 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 25.84 Comm | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003274 | | | 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 = 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 : 32644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32644 -455.5725 -455.5725 153.58201 -40.526494 121.44395 379.82857 -455.5725 0 32678 -455.57447 -455.57447 38.987819 36.003492 46.243222 34.716744 -455.57447 0 Loop time of 0.066746 on 1 procs for 34 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 = -455.572498156 -455.574469298 -455.574469298 Force two-norm initial, final = 0.509242 0.0872525 Force max component initial, final = 0.467418 0.0569136 Final line search alpha, max atom move = 1.34052e-06 7.62939e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044577 | 0.044577 | 0.044577 | 0.0 | 66.79 Neigh | 0.015061 | 0.015061 | 0.015061 | 0.0 | 22.56 Comm | 0.0024028 | 0.0024028 | 0.0024028 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004656 | | | 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: 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 = 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 : 32678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32678 -455.55169 -455.55169 148.36759 -1.0676681 130.07186 316.09856 -455.55169 0 32698 -455.55246 -455.55246 5.4209344 8.8672675 -5.531243 12.926779 -455.55246 0 Loop time of 0.046973 on 1 procs for 20 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 = -455.551694496 -455.552459264 -455.552459264 Force two-norm initial, final = 0.430215 0.0360753 Force max component initial, final = 0.389027 0.0159077 Final line search alpha, max atom move = 4.87677e-06 7.75781e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031835 | 0.031835 | 0.031835 | 0.0 | 67.77 Neigh | 0.01009 | 0.01009 | 0.01009 | 0.0 | 21.48 Comm | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003377 | | | 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: 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 = 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 : 32698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32698 -455.53939 -455.53939 78.322511 -10.789104 46.64889 199.10775 -455.53939 0 32700 -455.53939 -455.53939 -97.20845 -142.83238 -110.25178 -38.541192 -455.53939 0 32717 -455.53998 -455.53998 24.148961 21.517693 22.590006 28.339185 -455.53998 0 Loop time of 0.0451019 on 1 procs for 19 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 = -455.539385718 -455.539981627 -455.539981627 Force two-norm initial, final = 0.260167 0.0612516 Force max component initial, final = 0.245069 0.0348778 Final line search alpha, max atom move = 1.70575e-06 5.94929e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029631 | 0.029631 | 0.029631 | 0.0 | 65.70 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 23.35 Comm | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 3.76 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003179 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32717 -455.53721 -455.53721 58.387547 24.00195 40.559291 110.6014 -455.53721 0 32733 -455.53759 -455.53759 8.6116369 -0.42590815 1.5353844 24.725434 -455.53759 0 Loop time of 0.038568 on 1 procs for 16 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 = -455.537207459 -455.537593277 -455.537593277 Force two-norm initial, final = 0.154058 0.0405981 Force max component initial, final = 0.136138 0.030434 Final line search alpha, max atom move = 3.83582e-06 1.16739e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025524 | 0.025524 | 0.025524 | 0.0 | 66.18 Neigh | 0.0089707 | 0.0089707 | 0.0089707 | 0.0 | 23.26 Comm | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002658 | | | 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: 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 : 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 -455.545 -455.545 4.0133302 24.379431 -14.626916 2.2874749 -455.545 0 32737 -455.545 -455.545 45.44304 72.475803 28.081361 35.771956 -455.545 0 Loop time of 0.0197511 on 1 procs for 4 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 = -455.544996862 -455.545003225 -455.545003225 Force two-norm initial, final = 0.0434328 0.108281 Force max component initial, final = 0.0300094 0.089212 Final line search alpha, max atom move = 7.43397e-07 6.63199e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017328 | 0.017328 | 0.017328 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001859 | | | 9.41 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: 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 : 32737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32737 -455.56181 -455.56181 2.8534738 114.97077 -19.594828 -86.815523 -455.56181 0 32754 -455.56213 -455.56213 22.362354 18.504055 25.988605 22.594402 -455.56213 0 Loop time of 0.0448461 on 1 procs for 17 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 = -455.56180982 -455.562134557 -455.562134557 Force two-norm initial, final = 0.188203 0.053221 Force max component initial, final = 0.141518 0.0319904 Final line search alpha, max atom move = 3.00394e-06 9.6097e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031447 | 0.031447 | 0.031447 | 0.0 | 70.12 Neigh | 0.0083055 | 0.0083055 | 0.0083055 | 0.0 | 18.52 Comm | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.003464 | | | 7.72 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: 15600 ave 15600 max 15600 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 : 32754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32754 -455.58711 -455.58711 -56.911255 71.122596 -49.510177 -192.34619 -455.58711 0 32775 -455.58764 -455.58764 19.068942 13.687112 23.341146 20.17857 -455.58764 0 Loop time of 0.040519 on 1 procs for 21 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 = -455.587111303 -455.587644596 -455.587644596 Force two-norm initial, final = 0.274164 0.0454791 Force max component initial, final = 0.236754 0.0287289 Final line search alpha, max atom move = 4.01852e-06 1.15448e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030691 | 0.030691 | 0.030691 | 0.0 | 75.74 Neigh | 0.0054448 | 0.0054448 | 0.0054448 | 0.0 | 13.44 Comm | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003009 | | | 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: 15600 ave 15600 max 15600 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 : 32775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32775 -455.61924 -455.61924 -93.997661 67.394781 -76.116486 -273.27128 -455.61924 0 32796 -455.61998 -455.61998 0.93137559 -4.8228279 -13.739748 21.356703 -455.61998 0 Loop time of 0.0373981 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 = -455.61924351 -455.619975358 -455.619975358 Force two-norm initial, final = 0.37052 0.0390133 Force max component initial, final = 0.336342 0.0262899 Final line search alpha, max atom move = 5.80405e-06 1.52588e-07 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028403 | 0.028403 | 0.028403 | 0.0 | 75.95 Neigh | 0.0049181 | 0.0049181 | 0.0049181 | 0.0 | 13.15 Comm | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002768 | | | 7.40 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 = 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 : 32796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32796 -455.65579 -455.65579 -138.30703 42.65945 -132.58423 -324.9963 -455.65579 0 32800 -455.65597 -455.65597 -289.06822 -478.07354 -202.97697 -186.15415 -455.65597 0 32814 -455.65683 -455.65683 49.975205 57.44664 38.023216 54.45576 -455.65683 0 Loop time of 0.0384371 on 1 procs for 18 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 = -455.655794233 -455.65683243 -455.65683243 Force two-norm initial, final = 0.453432 0.113962 Force max component initial, final = 0.399977 0.0706804 Final line search alpha, max atom move = 5.32797e-07 3.76583e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030373 | 0.030373 | 0.030373 | 0.0 | 79.02 Neigh | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 9.65 Comm | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 3.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.003036 | | | 7.90 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: 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 : 32814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32814 -455.69394 -455.69394 -101.97855 99.554627 -95.100309 -310.38998 -455.69394 0 32840 -455.69611 -455.69611 66.37018 60.327735 25.944481 112.83832 -455.69611 0 Loop time of 0.051434 on 1 procs for 26 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 = -455.693941018 -455.696106061 -455.696106061 Force two-norm initial, final = 0.443131 0.163531 Force max component initial, final = 0.381951 0.138876 Final line search alpha, max atom move = 2.74684e-07 3.8147e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036653 | 0.036653 | 0.036653 | 0.0 | 71.26 Neigh | 0.0091379 | 0.0091379 | 0.0091379 | 0.0 | 17.77 Comm | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003745 | | | 7.28 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 = 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 : 32840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32840 -455.73251 -455.73251 -79.514158 117.29983 -120.37528 -235.46702 -455.73251 0 32855 -455.73339 -455.73339 36.145311 46.79915 45.850164 15.786619 -455.73339 0 Loop time of 0.0346189 on 1 procs for 15 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 = -455.732507781 -455.7333861 -455.7333861 Force two-norm initial, final = 0.37492 0.0902893 Force max component initial, final = 0.289719 0.0575646 Final line search alpha, max atom move = 9.0128e-07 5.18818e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023811 | 0.023811 | 0.023811 | 0.0 | 68.78 Neigh | 0.0071502 | 0.0071502 | 0.0071502 | 0.0 | 20.65 Comm | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002364 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32855 -455.76289 -455.76289 -76.232704 129.48963 -100.35116 -257.83658 -455.76289 0 32886 -455.76463 -455.76463 41.478575 56.133364 46.734611 21.567749 -455.76463 0 Loop time of 0.0591018 on 1 procs for 31 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 = -455.762894314 -455.764627859 -455.764627859 Force two-norm initial, final = 0.394213 0.0975365 Force max component initial, final = 0.317217 0.06904 Final line search alpha, max atom move = 1.03897e-06 7.17308e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037498 | 0.037498 | 0.037498 | 0.0 | 63.45 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 25.79 Comm | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004007 | | | 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 = 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 : 32886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32886 -455.78284 -455.78284 -18.94025 176.17982 -94.326981 -138.67359 -455.78284 0 32888 -455.78288 -455.78288 100.46473 117.59216 73.279643 110.52239 -455.78288 0 Loop time of 0.018029 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 = -455.782835427 -455.782883424 -455.782883424 Force two-norm initial, final = 0.305663 0.22666 Force max component initial, final = 0.216736 0.144619 Final line search alpha, max atom move = 1.46606e-07 2.1202e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015079 | 0.015079 | 0.015079 | 0.0 | 83.64 Neigh | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 4.90 Comm | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.00152 | | | 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: 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 : 32888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32888 -455.78375 -455.78375 109.98394 260.45629 -41.451939 110.94747 -455.78375 0 32900 -455.78401 -455.78401 6.0448697 46.74898 11.013115 -39.627486 -455.78401 0 32905 -455.78408 -455.78408 76.95688 114.49978 18.370118 98.00074 -455.78408 0 Loop time of 0.032162 on 1 procs for 17 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.783752272 -455.784080747 -455.784080747 Force two-norm initial, final = 0.357143 0.187933 Force max component initial, final = 0.32039 0.140824 Final line search alpha, max atom move = 2.70884e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025702 | 0.025702 | 0.025702 | 0.0 | 79.91 Neigh | 0.0029254 | 0.0029254 | 0.0029254 | 0.0 | 9.10 Comm | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 3.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002505 | | | 7.79 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: 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 = 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 : 32905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32905 -455.76402 -455.76402 164.62368 272.10654 -63.164662 284.92916 -455.76402 0 32923 -455.76436 -455.76436 -4.2487759 -0.19018533 -19.296556 6.7404137 -455.76436 0 Loop time of 0.0392101 on 1 procs for 18 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 = -455.764017977 -455.764355142 -455.764355142 Force two-norm initial, final = 0.494626 0.0297967 Force max component initial, final = 0.3505 0.0237456 Final line search alpha, max atom move = 9.92633e-06 2.35706e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028306 | 0.028306 | 0.028306 | 0.0 | 72.19 Neigh | 0.006501 | 0.006501 | 0.006501 | 0.0 | 16.58 Comm | 0.001334 | 0.001334 | 0.001334 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.11 Other | | 0.003026 | | | 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: 15600 ave 15600 max 15600 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 : 32923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32923 -455.72232 -455.72232 157.50822 147.04861 -60.793872 386.26991 -455.72232 0 32968 -455.72373 -455.72373 19.606146 -1.5057678 38.918864 21.405343 -455.72373 0 Loop time of 0.057014 on 1 procs for 45 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 = -455.722322181 -455.72373305 -455.72373305 Force two-norm initial, final = 0.532778 0.0548949 Force max component initial, final = 0.475211 0.0478954 Final line search alpha, max atom move = 3.18586e-06 1.52588e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042489 | 0.042489 | 0.042489 | 0.0 | 74.52 Neigh | 0.0082817 | 0.0082817 | 0.0082817 | 0.0 | 14.53 Comm | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.11 Other | | 0.004298 | | | 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: 15600 ave 15600 max 15600 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 : 32968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32968 -455.66232 -455.66232 237.65998 108.47189 34.821363 569.68669 -455.66232 0 33000 -455.66495 -455.66495 76.325079 2.5355201 107.85649 118.58322 -455.66495 0 33004 -455.66496 -455.66496 1.4931859 1.3803564 -7.0411651 10.140366 -455.66496 0 Loop time of 0.0565319 on 1 procs for 36 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 = -455.66232273 -455.66495746 -455.66495746 Force two-norm initial, final = 0.740022 0.0228365 Force max component initial, final = 0.700926 0.0124737 Final line search alpha, max atom move = 1.52588e-05 1.90334e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035649 | 0.035649 | 0.035649 | 0.0 | 63.06 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 26.59 Comm | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.003593 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 33004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33004 -455.58843 -455.58843 252.42598 54.657452 16.18613 686.43436 -455.58843 0 33027 -455.59266 -455.59266 54.902475 70.064742 60.508581 34.134103 -455.59266 0 Loop time of 0.042223 on 1 procs for 23 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 = -455.588429082 -455.592659184 -455.592659184 Force two-norm initial, final = 0.881511 0.1255 Force max component initial, final = 0.844704 0.0862518 Final line search alpha, max atom move = 4.42275e-07 3.8147e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028964 | 0.028964 | 0.028964 | 0.0 | 68.60 Neigh | 0.0088077 | 0.0088077 | 0.0088077 | 0.0 | 20.86 Comm | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.002884 | | | 6.83 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: 15600 ave 15600 max 15600 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 : 33027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33027 -455.50686 -455.50686 323.39557 69.403769 106.79807 793.98486 -455.50686 0 33078 -455.51353 -455.51353 7.2517108 35.518435 10.999831 -24.763133 -455.51353 0 Loop time of 0.069278 on 1 procs for 51 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 = -455.506856476 -455.513526239 -455.513526239 Force two-norm initial, final = 1.02373 0.0587213 Force max component initial, final = 0.977197 0.0437367 Final line search alpha, max atom move = 1.87802e-06 8.21385e-08 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045262 | 0.045262 | 0.045262 | 0.0 | 65.33 Neigh | 0.016895 | 0.016895 | 0.016895 | 0.0 | 24.39 Comm | 0.0026314 | 0.0026314 | 0.0026314 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.004427 | | | 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: 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 = 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 : 33078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33078 -455.42597 -455.42597 278.43625 -0.31592167 72.744321 762.88034 -455.42597 0 33100 -455.43089 -455.43089 -62.706274 36.585766 -19.931408 -204.77318 -455.43089 0 33163 -455.4325 -455.4325 13.155259 19.815595 5.2801472 14.370034 -455.4325 0 Loop time of 0.112665 on 1 procs for 85 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 = -455.425971806 -455.43249887 -455.43249887 Force two-norm initial, final = 0.978346 0.0334794 Force max component initial, final = 0.939134 0.0244055 Final line search alpha, max atom move = 5.68249e-06 1.38684e-07 Iterations, force evaluations = 85 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076574 | 0.076574 | 0.076574 | 0.0 | 67.97 Neigh | 0.023804 | 0.023804 | 0.023804 | 0.0 | 21.13 Comm | 0.0041132 | 0.0041132 | 0.0041132 | 0.0 | 3.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.09 Other | | 0.008059 | | | 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 = 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 : 33163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33163 -455.34836 -455.34836 287.15058 -15.334169 77.571215 799.21469 -455.34836 0 33200 -455.35366 -455.35366 -154.11608 -186.68772 -214.9759 -60.684629 -455.35366 0 33262 -455.35427 -455.35427 45.462024 23.827158 45.171814 67.387098 -455.35427 0 Loop time of 0.146955 on 1 procs for 99 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 = -455.348358505 -455.354271796 -455.354271796 Force two-norm initial, final = 1.02152 0.104564 Force max component initial, final = 0.984073 0.0829516 Final line search alpha, max atom move = 5.9658e-07 4.94872e-08 Iterations, force evaluations = 99 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09576 | 0.09576 | 0.09576 | 0.0 | 65.16 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 23.98 Comm | 0.0055966 | 0.0055966 | 0.0055966 | 0.0 | 3.81 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.09 Other | | 0.01021 | | | 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: 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 = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33262 -455.33441 -455.33441 127.87023 53.59111 48.004972 282.01461 -455.33441 0 33279 -455.33478 -455.33478 10.569275 14.934166 6.7830197 9.9906383 -455.33478 0 Loop time of 0.0356619 on 1 procs for 17 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 = -455.334409242 -455.334783287 -455.334783287 Force two-norm initial, final = 0.365013 0.0286254 Force max component initial, final = 0.347319 0.0183951 Final line search alpha, max atom move = 8.08879e-06 1.48794e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025496 | 0.025496 | 0.025496 | 0.0 | 71.49 Neigh | 0.0061941 | 0.0061941 | 0.0061941 | 0.0 | 17.37 Comm | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002729 | | | 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: 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 : 33279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33279 -455.25768 -455.25768 296.50716 13.494888 87.473433 788.55317 -455.25768 0 33300 -455.26255 -455.26255 173.51337 -29.750008 215.25824 335.03189 -455.26255 0 33359 -455.2638 -455.2638 16.184857 -0.0012291706 16.314906 32.240893 -455.2638 0 Loop time of 0.115648 on 1 procs for 80 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 = -455.257675317 -455.263802053 -455.263802053 Force two-norm initial, final = 1.01009 0.047142 Force max component initial, final = 0.971241 0.0397026 Final line search alpha, max atom move = 3.08953e-06 1.22662e-07 Iterations, force evaluations = 80 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075809 | 0.075809 | 0.075809 | 0.0 | 65.55 Neigh | 0.027649 | 0.027649 | 0.027649 | 0.0 | 23.91 Comm | 0.0041628 | 0.0041628 | 0.0041628 | 0.0 | 3.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.007917 | | | 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: 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 = 65 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 : 33359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33359 -455.20012 -455.20012 285.70079 24.989998 96.944224 735.16813 -455.20012 0 33382 -455.2036 -455.2036 19.197578 40.680975 19.479245 -2.5674841 -455.2036 0 Loop time of 0.037277 on 1 procs for 23 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.200122523 -455.203598254 -455.203598254 Force two-norm initial, final = 0.939536 0.0631436 Force max component initial, final = 0.905722 0.0501414 Final line search alpha, max atom move = 1.86433e-06 9.34803e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025791 | 0.025791 | 0.025791 | 0.0 | 69.19 Neigh | 0.0076568 | 0.0076568 | 0.0076568 | 0.0 | 20.54 Comm | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002513 | | | 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 = 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 : 33382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33382 -455.15235 -455.15235 254.49731 65.639168 92.631998 605.22077 -455.15235 0 33400 -455.15533 -455.15533 128.54212 173.78144 76.608321 135.2366 -455.15533 0 33447 -455.15741 -455.15741 18.770988 6.7423605 21.50956 28.061043 -455.15741 0 Loop time of 0.109931 on 1 procs for 65 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 = -455.152352688 -455.157406198 -455.157406198 Force two-norm initial, final = 0.781426 0.0507838 Force max component initial, final = 0.745807 0.0345762 Final line search alpha, max atom move = 4.41308e-06 1.52588e-07 Iterations, force evaluations = 65 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07084 | 0.07084 | 0.07084 | 0.0 | 64.44 Neigh | 0.026988 | 0.026988 | 0.026988 | 0.0 | 24.55 Comm | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 3.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.08 Other | | 0.007915 | | | 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: 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 = 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 : 33447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33447 -455.11976 -455.11976 205.85076 24.533581 81.840855 511.17785 -455.11976 0 33500 -455.12195 -455.12195 -56.146392 7.0890358 -46.314328 -129.21388 -455.12195 0 33515 -455.12224 -455.12224 13.664728 17.017595 -1.1417121 25.1183 -455.12224 0 Loop time of 0.0984361 on 1 procs for 68 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 = -455.119762159 -455.122243971 -455.122243971 Force two-norm initial, final = 0.656632 0.0393171 Force max component initial, final = 0.63006 0.0309568 Final line search alpha, max atom move = 4.39506e-06 1.36057e-07 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061662 | 0.061662 | 0.061662 | 0.0 | 62.64 Neigh | 0.026798 | 0.026798 | 0.026798 | 0.0 | 27.22 Comm | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.08 Other | | 0.006202 | | | 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: 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 = 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 : 33515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33515 -455.09622 -455.09622 149.88851 27.105399 41.787973 380.77216 -455.09622 0 33569 -455.09741 -455.09741 15.459449 16.125688 16.111955 14.140704 -455.09741 0 Loop time of 0.0825269 on 1 procs for 54 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 = -455.096224976 -455.097414733 -455.097414733 Force two-norm initial, final = 0.48506 0.0362064 Force max component initial, final = 0.469414 0.0198835 Final line search alpha, max atom move = 4.73857e-06 9.42194e-08 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050466 | 0.050466 | 0.050466 | 0.0 | 61.15 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 28.62 Comm | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005185 | | | 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: 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 = 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 : 33569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33569 -455.08137 -455.08137 104.81027 25.006049 44.117211 245.30755 -455.08137 0 33600 -455.082 -455.082 -27.10413 120.0372 -252.4165 51.066917 -455.082 0 33634 -455.08231 -455.08231 14.648419 3.279652 10.256053 30.409553 -455.08231 0 Loop time of 0.0893469 on 1 procs for 65 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 = -455.081371985 -455.082309635 -455.082309635 Force two-norm initial, final = 0.317603 0.0448468 Force max component initial, final = 0.302453 0.0374934 Final line search alpha, max atom move = 4.06973e-06 1.52588e-07 Iterations, force evaluations = 65 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061072 | 0.061072 | 0.061072 | 0.0 | 68.35 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 20.71 Comm | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.12 Other | | 0.00638 | | | 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 = 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 : 33634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33634 -455.07552 -455.07552 54.38814 9.3655561 21.267187 132.53168 -455.07552 0 33690 -455.07564 -455.07564 9.7645053 17.089282 15.051148 -2.846914 -455.07564 0 Loop time of 0.083678 on 1 procs for 56 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 = -455.075518016 -455.075636598 -455.075636598 Force two-norm initial, final = 0.167493 0.0291515 Force max component initial, final = 0.163421 0.021074 Final line search alpha, max atom move = 1.09204e-05 2.30136e-07 Iterations, force evaluations = 56 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060026 | 0.060026 | 0.060026 | 0.0 | 71.73 Neigh | 0.014245 | 0.014245 | 0.014245 | 0.0 | 17.02 Comm | 0.0029755 | 0.0029755 | 0.0029755 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.13 Other | | 0.006325 | | | 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: 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 = 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 : 33690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33690 -455.07716 -455.07716 2.1394196 20.538332 10.420765 -24.540838 -455.07716 0 33693 -455.07716 -455.07716 -0.020499322 -0.40844845 -1.7839749 2.1309254 -455.07716 0 Loop time of 0.01355 on 1 procs for 3 steps with 116 atoms 118.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.077156688 -455.07715945 -455.07715945 Force two-norm initial, final = 0.0420978 0.00776547 Force max component initial, final = 0.0302617 0.00262777 Final line search alpha, max atom move = 0.00012207 3.20773e-07 Iterations, force evaluations = 3 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010705 | 0.010705 | 0.010705 | 0.0 | 79.00 Neigh | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 10.82 Comm | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.0009444 | | | 6.97 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: 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 = 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 : 33693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33693 -455.08681 -455.08681 -54.230549 0.043662859 -22.146339 -140.58897 -455.08681 0 33700 -455.08693 -455.08693 -16.18384 -9.5074408 -0.4769792 -38.5671 -455.08693 0 33727 -455.08697 -455.08697 11.864565 12.720576 12.21386 10.65926 -455.08697 0 Loop time of 0.067003 on 1 procs for 34 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 = -455.086812223 -455.086970192 -455.086970192 Force two-norm initial, final = 0.180926 0.0270614 Force max component initial, final = 0.173363 0.0156845 Final line search alpha, max atom move = 1.04706e-05 1.64226e-07 Iterations, force evaluations = 34 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048611 | 0.048611 | 0.048611 | 0.0 | 72.55 Neigh | 0.011177 | 0.011177 | 0.011177 | 0.0 | 16.68 Comm | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 3.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.09 Other | | 0.004789 | | | 7.15 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: 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 = 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 : 33727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33727 -455.10487 -455.10487 -87.283622 10.105729 -23.813772 -248.14282 -455.10487 0 33770 -455.10547 -455.10547 -3.0411951 -5.4310627 -1.7250158 -1.9675069 -455.10547 0 Loop time of 0.0584791 on 1 procs for 43 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 = -455.104869844 -455.105470028 -455.105470028 Force two-norm initial, final = 0.316833 0.0103431 Force max component initial, final = 0.305971 0.00669569 Final line search alpha, max atom move = 0.00012207 8.17345e-07 Iterations, force evaluations = 43 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042781 | 0.042781 | 0.042781 | 0.0 | 73.16 Neigh | 0.0096922 | 0.0096922 | 0.0096922 | 0.0 | 16.57 Comm | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.00397 | | | 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: 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 = 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 : 33770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33770 -455.13221 -455.13221 -147.226 -14.219169 -53.887023 -373.57181 -455.13221 0 33788 -455.13315 -455.13315 22.305558 27.119985 22.515714 17.280976 -455.13315 0 Loop time of 0.0363259 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 = -455.132214489 -455.133146824 -455.133146824 Force two-norm initial, final = 0.477419 0.0571094 Force max component initial, final = 0.460588 0.0334293 Final line search alpha, max atom move = 3.31566e-06 1.1084e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024656 | 0.024656 | 0.024656 | 0.0 | 67.88 Neigh | 0.0079496 | 0.0079496 | 0.0079496 | 0.0 | 21.88 Comm | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002371 | | | 6.53 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: 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 = 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 : 33788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33788 -455.16913 -455.16913 -167.05081 5.277947 -45.136539 -461.29384 -455.16913 0 33800 -455.17076 -455.17076 -6.5347415 -326.85966 235.46693 71.788509 -455.17076 0 33814 -455.17128 -455.17128 34.39056 39.881775 37.825623 25.464281 -455.17128 0 Loop time of 0.053062 on 1 procs for 26 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 = -455.169130764 -455.171282438 -455.171282438 Force two-norm initial, final = 0.586599 0.0853557 Force max component initial, final = 0.568654 0.049149 Final line search alpha, max atom move = 1.22375e-06 6.01464e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037117 | 0.037117 | 0.037117 | 0.0 | 69.95 Neigh | 0.010236 | 0.010236 | 0.010236 | 0.0 | 19.29 Comm | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003777 | | | 7.12 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: 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 : 33814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33814 -455.21814 -455.21814 -196.57697 6.2464923 -39.966152 -556.01125 -455.21814 0 33853 -455.22151 -455.22151 54.193034 64.56317 15.516768 82.499165 -455.22151 0 Loop time of 0.0603781 on 1 procs for 39 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 = -455.218141521 -455.221514634 -455.221514634 Force two-norm initial, final = 0.704024 0.134042 Force max component initial, final = 0.685275 0.1017 Final line search alpha, max atom move = 3.85058e-07 3.91606e-08 Iterations, force evaluations = 39 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041937 | 0.041937 | 0.041937 | 0.0 | 69.46 Neigh | 0.012221 | 0.012221 | 0.012221 | 0.0 | 20.24 Comm | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.003948 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 33853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33853 -455.27836 -455.27836 -206.43917 27.47264 -68.917716 -577.87244 -455.27836 0 33891 -455.28284 -455.28284 14.495356 42.112737 -6.277739 7.6510691 -455.28284 0 Loop time of 0.0810349 on 1 procs for 38 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 = -455.278356357 -455.282837825 -455.282837825 Force two-norm initial, final = 0.75169 0.0626646 Force max component initial, final = 0.712054 0.0518712 Final line search alpha, max atom move = 1.87958e-06 9.74961e-08 Iterations, force evaluations = 38 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04852 | 0.04852 | 0.04852 | 0.0 | 59.87 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 29.76 Comm | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005173 | | | 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: 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 = 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 : 33891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33891 -455.34903 -455.34903 -257.68257 25.231927 -89.956314 -708.32332 -455.34903 0 33900 -455.35229 -455.35229 -224.68057 -61.942349 -389.99022 -222.10913 -455.35229 0 33963 -455.35643 -455.35643 40.39434 42.830781 53.936966 24.415272 -455.35643 0 Loop time of 0.123265 on 1 procs for 72 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 = -455.349032862 -455.356427662 -455.356427662 Force two-norm initial, final = 0.907171 0.108231 Force max component initial, final = 0.872591 0.0664304 Final line search alpha, max atom move = 5.7424e-07 3.8147e-08 Iterations, force evaluations = 72 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074834 | 0.074834 | 0.074834 | 0.0 | 60.71 Neigh | 0.035771 | 0.035771 | 0.035771 | 0.0 | 29.02 Comm | 0.0047789 | 0.0047789 | 0.0047789 | 0.0 | 3.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.08 Other | | 0.007765 | | | 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: 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 = 82 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 : 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 -455.43149 -455.43149 -236.72485 51.894513 -23.416041 -738.65304 -455.43149 0 33988 -455.43656 -455.43656 7.7141061 20.988107 14.207263 -12.053052 -455.43656 0 Loop time of 0.0465529 on 1 procs for 25 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 = -455.431492855 -455.436555287 -455.436555287 Force two-norm initial, final = 0.943171 0.0476415 Force max component initial, final = 0.909685 0.0258346 Final line search alpha, max atom move = 3.85156e-06 9.95037e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03165 | 0.03165 | 0.03165 | 0.0 | 67.99 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 21.75 Comm | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003103 | | | 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: 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 : 33988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33988 -455.51203 -455.51203 -267.04003 19.962607 -52.335586 -768.74711 -455.51203 0 34000 -455.5166 -455.5166 -72.796512 -180.55832 7.6186256 -45.449845 -455.5166 0 34026 -455.51892 -455.51892 30.052544 38.656277 32.465607 19.035749 -455.51892 0 Loop time of 0.0623209 on 1 procs for 38 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 = -455.512034268 -455.518918632 -455.518918632 Force two-norm initial, final = 0.984983 0.0753613 Force max component initial, final = 0.946536 0.0475691 Final line search alpha, max atom move = 1.60385e-06 7.62939e-08 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043406 | 0.043406 | 0.043406 | 0.0 | 69.65 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 20.15 Comm | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 3.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.0041 | | | 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: 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 = 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 : 34026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34026 -455.59295 -455.59295 -247.96855 -2.266594 -17.459197 -724.17987 -455.59295 0 34100 -455.60177 -455.60177 -80.257676 -161.92667 24.641006 -103.48736 -455.60177 0 34121 -455.60191 -455.60191 -0.76912101 0.63897982 3.2081022 -6.154445 -455.60191 0 Loop time of 0.145544 on 1 procs for 95 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 = -455.592952549 -455.601906729 -455.601906729 Force two-norm initial, final = 0.923645 0.0159701 Force max component initial, final = 0.891428 0.00757851 Final line search alpha, max atom move = 3.05176e-05 2.31278e-07 Iterations, force evaluations = 95 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089477 | 0.089477 | 0.089477 | 0.0 | 61.48 Neigh | 0.041619 | 0.041619 | 0.041619 | 0.0 | 28.60 Comm | 0.0054834 | 0.0054834 | 0.0054834 | 0.0 | 3.77 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.08 Other | | 0.008823 | | | 6.06 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: 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 = 100 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 : 34121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34121 -455.6709 -455.6709 -275.26438 -97.0704 -21.833999 -706.88875 -455.6709 0 34149 -455.67497 -455.67497 75.022409 46.027664 89.716284 89.323279 -455.67497 0 Loop time of 0.049794 on 1 procs for 28 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 = -455.670898058 -455.674973227 -455.674973227 Force two-norm initial, final = 0.905738 0.172778 Force max component initial, final = 0.869946 0.110372 Final line search alpha, max atom move = 2.12757e-07 2.34825e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032227 | 0.032227 | 0.032227 | 0.0 | 64.72 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 24.70 Comm | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003466 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 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 -455.73232 -455.73232 -174.21082 -108.5373 96.346303 -510.44146 -455.73232 0 34200 -455.73629 -455.73629 -18.181365 -30.826906 -11.062407 -12.654781 -455.73629 0 34204 -455.7363 -455.7363 11.598091 20.579929 12.591184 1.6231606 -455.7363 0 Loop time of 0.0838399 on 1 procs for 55 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 = -455.732316025 -455.736297263 -455.736297263 Force two-norm initial, final = 0.673008 0.039618 Force max component initial, final = 0.628022 0.0253157 Final line search alpha, max atom move = 6.02741e-06 1.52588e-07 Iterations, force evaluations = 55 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054768 | 0.054768 | 0.054768 | 0.0 | 65.32 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 24.62 Comm | 0.0031347 | 0.0031347 | 0.0031347 | 0.0 | 3.74 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.08 Other | | 0.005209 | | | 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: 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 = 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 : 34204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34204 -455.77685 -455.77685 -185.62024 -171.16213 59.696917 -445.3955 -455.77685 0 34265 -455.78023 -455.78023 8.2886177 7.3704211 29.753039 -12.257607 -455.78023 0 Loop time of 0.0906181 on 1 procs for 61 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 = -455.776846308 -455.780228577 -455.780228577 Force two-norm initial, final = 0.61045 0.0432801 Force max component initial, final = 0.547914 0.0365891 Final line search alpha, max atom move = 6.43282e-06 2.35371e-07 Iterations, force evaluations = 61 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058629 | 0.058629 | 0.058629 | 0.0 | 64.70 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 25.25 Comm | 0.0032609 | 0.0032609 | 0.0032609 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.10 Other | | 0.00576 | | | 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: 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 = 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 : 34265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34265 -455.80136 -455.80136 -113.73804 -194.92685 125.38916 -271.67642 -455.80136 0 34276 -455.80185 -455.80185 25.794777 28.845724 21.369215 27.169393 -455.80185 0 Loop time of 0.028111 on 1 procs for 11 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 = -455.801357762 -455.801848954 -455.801848954 Force two-norm initial, final = 0.446454 0.061436 Force max component initial, final = 0.334163 0.0354832 Final line search alpha, max atom move = 2.56236e-06 9.09207e-08 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019846 | 0.019846 | 0.019846 | 0.0 | 70.60 Neigh | 0.0054429 | 0.0054429 | 0.0054429 | 0.0 | 19.36 Comm | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.001855 | | | 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 = 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 : 34276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34276 -455.80208 -455.80208 -6.2061128 -154.02944 159.1188 -23.707695 -455.80208 0 34278 -455.80215 -455.80215 42.067947 43.369278 34.847223 47.987341 -455.80215 0 Loop time of 0.015044 on 1 procs for 2 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 = -455.802078109 -455.802149269 -455.802149269 Force two-norm initial, final = 0.275621 0.0953155 Force max component initial, final = 0.195699 0.0590197 Final line search alpha, max atom move = 1.04893e-06 6.19076e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012333 | 0.012333 | 0.012333 | 0.0 | 81.98 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 7.31 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00116 | | | 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: 15600 ave 15600 max 15600 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 : 34278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34278 -455.78447 -455.78447 95.213292 -101.84001 201.06314 186.41675 -455.78447 0 34287 -455.78469 -455.78469 53.69985 46.508498 41.602462 72.98859 -455.78469 0 Loop time of 0.032788 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 = -455.784466666 -455.784687819 -455.784687819 Force two-norm initial, final = 0.363515 0.119344 Force max component initial, final = 0.247279 0.0897598 Final line search alpha, max atom move = 5.26305e-07 4.7241e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023005 | 0.023005 | 0.023005 | 0.0 | 70.16 Neigh | 0.0061302 | 0.0061302 | 0.0061302 | 0.0 | 18.70 Comm | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002489 | | | 7.59 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 = 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 : 34287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34287 -455.75412 -455.75412 177.01658 -55.760856 223.1054 363.7052 -455.75412 0 34300 -455.7548 -455.7548 148.5385 157.70499 174.07356 113.83695 -455.7548 0 34304 -455.7548 -455.7548 20.547006 22.927988 27.757521 10.95551 -455.7548 0 Loop time of 0.04547 on 1 procs for 17 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 = -455.754117318 -455.754804407 -455.754804407 Force two-norm initial, final = 0.537424 0.051338 Force max component initial, final = 0.447318 0.0341381 Final line search alpha, max atom move = 3.59461e-06 1.22713e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031605 | 0.031605 | 0.031605 | 0.0 | 69.51 Neigh | 0.0089402 | 0.0089402 | 0.0089402 | 0.0 | 19.66 Comm | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 3.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003296 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34304 -455.71714 -455.71714 189.9014 -45.53859 213.14567 402.09713 -455.71714 0 34321 -455.71857 -455.71857 123.3228 69.722488 152.30797 147.93794 -455.71857 0 Loop time of 0.0405831 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 = -455.717135448 -455.718574949 -455.718574949 Force two-norm initial, final = 0.580391 0.276391 Force max component initial, final = 0.494585 0.187346 Final line search alpha, max atom move = 1.34118e-07 2.51264e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027196 | 0.027196 | 0.027196 | 0.0 | 67.01 Neigh | 0.009124 | 0.009124 | 0.009124 | 0.0 | 22.48 Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002745 | | | 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 = 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 : 34321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34321 -455.67936 -455.67936 307.34756 14.610176 328.90195 578.53054 -455.67936 0 34347 -455.6814 -455.6814 16.692326 12.433542 25.785377 11.858059 -455.6814 0 Loop time of 0.042244 on 1 procs for 26 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 = -455.679355086 -455.681403864 -455.681403864 Force two-norm initial, final = 0.833265 0.0469594 Force max component initial, final = 0.711635 0.031721 Final line search alpha, max atom move = 4.56106e-06 1.44681e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030007 | 0.030007 | 0.030007 | 0.0 | 71.03 Neigh | 0.0079174 | 0.0079174 | 0.0079174 | 0.0 | 18.74 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002813 | | | 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: 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 : 34347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34347 -455.64546 -455.64546 189.58297 -39.728202 182.53506 425.94206 -455.64546 0 34375 -455.64737 -455.64737 19.57255 -22.312836 68.210193 12.820291 -455.64737 0 Loop time of 0.05618 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 = -455.645460491 -455.647368248 -455.647368248 Force two-norm initial, final = 0.585995 0.0936828 Force max component initial, final = 0.524039 0.0839333 Final line search alpha, max atom move = 9.08983e-07 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037077 | 0.037077 | 0.037077 | 0.0 | 66.00 Neigh | 0.013179 | 0.013179 | 0.013179 | 0.0 | 23.46 Comm | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.003869 | | | 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: 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 = 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 : 34375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34375 -455.61776 -455.61776 166.60864 -69.725424 198.26503 371.28632 -455.61776 0 34394 -455.61869 -455.61869 23.31704 10.100744 19.782991 40.067386 -455.61869 0 Loop time of 0.042942 on 1 procs for 19 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 = -455.617755022 -455.618688239 -455.618688239 Force two-norm initial, final = 0.535955 0.0636115 Force max component initial, final = 0.456851 0.0492946 Final line search alpha, max atom move = 1.73273e-06 8.54145e-08 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028643 | 0.028643 | 0.028643 | 0.0 | 66.70 Neigh | 0.0097513 | 0.0097513 | 0.0097513 | 0.0 | 22.71 Comm | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.002971 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34394 -455.59688 -455.59688 137.12251 -27.891032 117.68492 321.57362 -455.59688 0 34400 -455.59732 -455.59732 -484.63409 -525.96651 -731.00712 -196.92864 -455.59732 0 34414 -455.59776 -455.59776 5.6661752 10.579439 -11.890934 18.310021 -455.59776 0 Loop time of 0.0397749 on 1 procs for 20 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.596875044 -455.59775879 -455.59775879 Force two-norm initial, final = 0.434159 0.0429113 Force max component initial, final = 0.39572 0.0225293 Final line search alpha, max atom move = 3.59883e-06 8.10792e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028343 | 0.028343 | 0.028343 | 0.0 | 71.26 Neigh | 0.0072854 | 0.0072854 | 0.0072854 | 0.0 | 18.32 Comm | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 3.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002777 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34414 -455.58541 -455.58541 81.881164 -8.0878206 48.566551 205.16476 -455.58541 0 34432 -455.58602 -455.58602 2.3109303 13.498229 10.802204 -17.367642 -455.58602 0 Loop time of 0.0411339 on 1 procs for 18 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 = -455.585411337 -455.586024551 -455.586024551 Force two-norm initial, final = 0.267937 0.0416795 Force max component initial, final = 0.252494 0.0213719 Final line search alpha, max atom move = 6.72305e-06 1.43684e-07 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029122 | 0.029122 | 0.029122 | 0.0 | 70.80 Neigh | 0.0076649 | 0.0076649 | 0.0076649 | 0.0 | 18.63 Comm | 0.00143 | 0.00143 | 0.00143 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.11 Other | | 0.002872 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34432 -455.58372 -455.58372 38.259716 17.425023 30.256937 67.097187 -455.58372 0 34442 -455.5841 -455.5841 55.933173 32.643797 48.431669 86.724053 -455.5841 0 Loop time of 0.029808 on 1 procs for 10 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 = -455.583720137 -455.584099847 -455.584099847 Force two-norm initial, final = 0.0994201 0.142867 Force max component initial, final = 0.0825805 0.10674 Final line search alpha, max atom move = 3.57382e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019875 | 0.019875 | 0.019875 | 0.0 | 66.68 Neigh | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 23.14 Comm | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.001936 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34442 -455.5915 -455.5915 50.726896 57.798154 27.540661 66.841871 -455.5915 0 34443 -455.5915 -455.5915 50.726896 57.798154 27.540661 66.841871 -455.5915 0 Loop time of 0.0160201 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 = -455.591499982 -455.591499982 -455.591499982 Force two-norm initial, final = 0.138103 0.138103 Force max component initial, final = 0.0822665 0.0822665 Final line search alpha, max atom move = 4.637e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013485 | 0.013485 | 0.013485 | 0.0 | 84.18 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 4.62 Comm | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.14 Other | | 0.001312 | | | 8.19 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: 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 : 34443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34443 -455.60764 -455.60764 6.3755224 99.55916 -30.092334 -50.340259 -455.60764 0 34458 -455.60861 -455.60861 40.863984 44.042837 43.183131 35.365982 -455.60861 0 Loop time of 0.0325491 on 1 procs for 15 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 = -455.607642734 -455.608609344 -455.608609344 Force two-norm initial, final = 0.187483 0.0899881 Force max component initial, final = 0.122534 0.054201 Final line search alpha, max atom move = 9.5342e-07 5.16764e-08 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023898 | 0.023898 | 0.023898 | 0.0 | 73.42 Neigh | 0.0051572 | 0.0051572 | 0.0051572 | 0.0 | 15.84 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002306 | | | 7.09 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: 15600 ave 15600 max 15600 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 : 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 -455.63279 -455.63279 -41.921388 96.723413 -49.005865 -173.48171 -455.63279 0 34474 -455.63329 -455.63329 43.261501 51.053538 5.8474269 72.883538 -455.63329 0 Loop time of 0.034888 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 = -455.632791369 -455.63329013 -455.63329013 Force two-norm initial, final = 0.266148 0.112266 Force max component initial, final = 0.213507 0.0897104 Final line search alpha, max atom move = 8.50447e-07 7.62939e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023707 | 0.023707 | 0.023707 | 0.0 | 67.95 Neigh | 0.0076146 | 0.0076146 | 0.0076146 | 0.0 | 21.83 Comm | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002245 | | | 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: 15600 ave 15600 max 15600 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 : 34474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34474 -455.66324 -455.66324 -72.310384 104.18181 -112.46904 -208.64392 -455.66324 0 34495 -455.66427 -455.66427 12.126089 8.7017511 5.9814249 21.695092 -455.66427 0 Loop time of 0.0395148 on 1 procs for 21 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 = -455.663244735 -455.66427308 -455.66427308 Force two-norm initial, final = 0.336483 0.0397309 Force max component initial, final = 0.256765 0.0267014 Final line search alpha, max atom move = 6.11144e-06 1.63184e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027043 | 0.027043 | 0.027043 | 0.0 | 68.44 Neigh | 0.0084519 | 0.0084519 | 0.0084519 | 0.0 | 21.39 Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.11 Other | | 0.00256 | | | 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: 15600 ave 15600 max 15600 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 : 34495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34495 -455.69786 -455.69786 -128.4286 56.299075 -132.95382 -308.63106 -455.69786 0 34500 -455.6982 -455.6982 -36.255293 -404.2193 289.89452 5.5589043 -455.6982 0 34558 -455.69927 -455.69927 13.250218 30.080166 -14.642019 24.312508 -455.69927 0 Loop time of 0.096611 on 1 procs for 63 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 = -455.697855323 -455.699273369 -455.699273369 Force two-norm initial, final = 0.438653 0.0514825 Force max component initial, final = 0.379789 0.0370068 Final line search alpha, max atom move = 3.83158e-06 1.41795e-07 Iterations, force evaluations = 63 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069404 | 0.069404 | 0.069404 | 0.0 | 71.84 Neigh | 0.01658 | 0.01658 | 0.01658 | 0.0 | 17.16 Comm | 0.0033829 | 0.0033829 | 0.0033829 | 0.0 | 3.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.11 Other | | 0.007125 | | | 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: 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 = 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 : 34558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34558 -455.7341 -455.7341 -136.82589 77.815297 -168.13346 -320.15949 -455.7341 0 34570 -455.735 -455.735 16.052484 -4.369092 0.80747487 51.71907 -455.735 0 Loop time of 0.0256279 on 1 procs for 12 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.734099483 -455.73499634 -455.73499634 Force two-norm initial, final = 0.469412 0.071159 Force max component initial, final = 0.393934 0.0636474 Final line search alpha, max atom move = 2.24177e-06 1.42683e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018907 | 0.018907 | 0.018907 | 0.0 | 73.77 Neigh | 0.0041156 | 0.0041156 | 0.0041156 | 0.0 | 16.06 Comm | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001713 | | | 6.68 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 = 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 : 34570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34570 -455.76658 -455.76658 -119.55753 55.474509 -157.49149 -256.65562 -455.76658 0 34598 -455.76807 -455.76807 22.260196 20.451933 45.317108 1.0115465 -455.76807 0 Loop time of 0.0562611 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 = -455.766581382 -455.768065428 -455.768065428 Force two-norm initial, final = 0.396449 0.0658447 Force max component initial, final = 0.315765 0.0557566 Final line search alpha, max atom move = 2.14674e-06 1.19695e-07 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038397 | 0.038397 | 0.038397 | 0.0 | 68.25 Neigh | 0.011773 | 0.011773 | 0.011773 | 0.0 | 20.93 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003996 | | | 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: 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 : 34598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34598 -455.7923 -455.7923 -73.11659 115.84465 -111.41124 -223.78318 -455.7923 0 34600 -455.79237 -455.79237 -41.250576 -53.475892 -60.291411 -9.984424 -455.79237 0 34627 -455.79327 -455.79327 21.237264 46.5153 10.776979 6.4195139 -455.79327 0 Loop time of 0.040756 on 1 procs for 29 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 = -455.792303936 -455.793271968 -455.793271968 Force two-norm initial, final = 0.351177 0.0629829 Force max component initial, final = 0.275295 0.0572076 Final line search alpha, max atom move = 2.40167e-06 1.37393e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028894 | 0.028894 | 0.028894 | 0.0 | 70.89 Neigh | 0.007642 | 0.007642 | 0.007642 | 0.0 | 18.75 Comm | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 3.50 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.11 Other | | 0.002734 | | | 6.71 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34627 -455.80438 -455.80438 -10.107756 186.30795 -131.77767 -84.853545 -455.80438 0 34629 -455.80441 -455.80441 61.483053 63.143747 43.973877 77.331534 -455.80441 0 Loop time of 0.0129871 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 = -455.804375906 -455.804412491 -455.804412491 Force two-norm initial, final = 0.30308 0.141965 Force max component initial, final = 0.229179 0.0951334 Final line search alpha, max atom move = 6.11275e-07 5.81527e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011556 | 0.011556 | 0.011556 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.15 Other | | 0.001037 | | | 7.98 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34629 -455.79721 -455.79721 108.37792 234.88284 -68.3302 158.58111 -455.79721 0 34640 -455.7973 -455.7973 14.541681 22.883219 9.7294415 11.012384 -455.7973 0 Loop time of 0.0239861 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.797211507 -455.797299539 -455.797299539 Force two-norm initial, final = 0.359307 0.039295 Force max component initial, final = 0.288918 0.0281432 Final line search alpha, max atom move = 4.46737e-06 1.25726e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018933 | 0.018933 | 0.018933 | 0.0 | 78.93 Neigh | 0.002362 | 0.002362 | 0.002362 | 0.0 | 9.85 Comm | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001905 | | | 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 = 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 : 34640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34640 -455.76819 -455.76819 142.32715 208.53736 -67.831122 286.27521 -455.76819 0 34675 -455.76903 -455.76903 10.674196 15.808581 6.5293884 9.6846179 -455.76903 0 Loop time of 0.0517631 on 1 procs for 35 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.768193412 -455.769028474 -455.769028474 Force two-norm initial, final = 0.456476 0.0254896 Force max component initial, final = 0.352153 0.0194457 Final line search alpha, max atom move = 1.56938e-05 3.05176e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035035 | 0.035035 | 0.035035 | 0.0 | 67.68 Neigh | 0.011261 | 0.011261 | 0.011261 | 0.0 | 21.76 Comm | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003473 | | | 6.71 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 = 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 : 34675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34675 -455.71846 -455.71846 208.15802 181.85219 -30.287641 472.90952 -455.71846 0 34694 -455.72015 -455.72015 -2.3103175 -10.474284 -10.828202 14.371534 -455.72015 0 Loop time of 0.0418198 on 1 procs for 19 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 = -455.718461759 -455.720153585 -455.720153585 Force two-norm initial, final = 0.644388 0.0333016 Force max component initial, final = 0.581785 0.0176773 Final line search alpha, max atom move = 8.63184e-06 1.52588e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027996 | 0.027996 | 0.027996 | 0.0 | 66.94 Neigh | 0.0093303 | 0.0093303 | 0.0093303 | 0.0 | 22.31 Comm | 0.001524 | 0.001524 | 0.001524 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.00293 | | | 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: 15600 ave 15600 max 15600 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 : 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 -455.65037 -455.65037 245.60824 109.03975 -13.082362 640.86734 -455.65037 0 34700 -455.65248 -455.65248 -994.42823 -1399.5586 -1332.0669 -251.65918 -455.65248 0 34718 -455.65431 -455.65431 96.030687 66.134384 125.50384 96.453841 -455.65431 0 Loop time of 0.044142 on 1 procs for 24 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.650365212 -455.654310373 -455.654310373 Force two-norm initial, final = 0.832134 0.213696 Force max component initial, final = 0.788518 0.154469 Final line search alpha, max atom move = 2.15018e-07 3.32135e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029479 | 0.029479 | 0.029479 | 0.0 | 66.78 Neigh | 0.0099397 | 0.0099397 | 0.0099397 | 0.0 | 22.52 Comm | 0.001601 | 0.001601 | 0.001601 | 0.0 | 3.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.25 Other | | 0.002981 | | | 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: 15600 ave 15600 max 15600 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 : 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 -455.5714 -455.5714 370.09265 123.53922 151.12713 835.61159 -455.5714 0 34780 -455.57752 -455.57752 13.761545 15.408121 20.742571 5.1339437 -455.57752 0 Loop time of 0.08832 on 1 procs for 62 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 = -455.57140179 -455.577521885 -455.577521885 Force two-norm initial, final = 1.0849 0.0419877 Force max component initial, final = 1.02825 0.0255311 Final line search alpha, max atom move = 5.31726e-06 1.35755e-07 Iterations, force evaluations = 62 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058676 | 0.058676 | 0.058676 | 0.0 | 66.44 Neigh | 0.020304 | 0.020304 | 0.020304 | 0.0 | 22.99 Comm | 0.0032833 | 0.0032833 | 0.0032833 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.09 Other | | 0.00598 | | | 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 = 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 : 34780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34780 -455.48812 -455.48812 297.91987 17.228481 69.282763 807.24836 -455.48812 0 34800 -455.49331 -455.49331 25.050607 96.661905 37.002992 -58.513077 -455.49331 0 34841 -455.49469 -455.49469 31.120517 34.768024 41.29397 17.299557 -455.49469 0 Loop time of 0.079596 on 1 procs for 61 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 = -455.488124905 -455.494691894 -455.494691894 Force two-norm initial, final = 1.03676 0.0748025 Force max component initial, final = 0.993588 0.0508382 Final line search alpha, max atom move = 1.09735e-06 5.57874e-08 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054604 | 0.054604 | 0.054604 | 0.0 | 68.60 Neigh | 0.016471 | 0.016471 | 0.016471 | 0.0 | 20.69 Comm | 0.0028918 | 0.0028918 | 0.0028918 | 0.0 | 3.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.08 Other | | 0.005528 | | | 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: 15624 ave 15624 max 15624 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 : 34841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34841 -455.40478 -455.40478 316.97965 3.9750593 106.54022 840.42369 -455.40478 0 34880 -455.41056 -455.41056 38.299744 30.014683 46.544305 38.340246 -455.41056 0 Loop time of 0.064626 on 1 procs for 39 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 = -455.40478454 -455.410562286 -455.410562286 Force two-norm initial, final = 1.08081 0.0867807 Force max component initial, final = 1.03464 0.0573143 Final line search alpha, max atom move = 1.39964e-06 8.02196e-08 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041226 | 0.041226 | 0.041226 | 0.0 | 63.79 Neigh | 0.016524 | 0.016524 | 0.016524 | 0.0 | 25.57 Comm | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004334 | | | 6.71 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 = 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 : 34880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34880 -455.32445 -455.32445 326.42551 0.90028833 122.6758 855.70043 -455.32445 0 34900 -455.32961 -455.32961 -119.52032 -156.35777 83.622208 -285.8254 -455.32961 0 34972 -455.33183 -455.33183 14.644771 14.314669 15.159728 14.459916 -455.33183 0 Loop time of 0.126918 on 1 procs for 92 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 = -455.324449276 -455.331825061 -455.331825061 Force two-norm initial, final = 1.10016 0.0346279 Force max component initial, final = 1.05368 0.0186717 Final line search alpha, max atom move = 6.31501e-06 1.17912e-07 Iterations, force evaluations = 92 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082254 | 0.082254 | 0.082254 | 0.0 | 64.81 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 24.57 Comm | 0.0047784 | 0.0047784 | 0.0047784 | 0.0 | 3.76 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.10 Other | | 0.008533 | | | 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: 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 = 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 : 34972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34972 -455.31564 -455.31564 86.914549 40.481107 24.311049 195.95149 -455.31564 0 34975 -455.31565 -455.31565 30.979234 33.642605 32.351733 26.943362 -455.31565 0 Loop time of 0.020231 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 = -455.315636683 -455.315647962 -455.315647962 Force two-norm initial, final = 0.256281 0.0911019 Force max component initial, final = 0.241352 0.0414405 Final line search alpha, max atom move = 9.43323e-07 3.90918e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01533 | 0.01533 | 0.01533 | 0.0 | 75.77 Neigh | 0.0025282 | 0.0025282 | 0.0025282 | 0.0 | 12.50 Comm | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.00158 | | | 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: 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 = 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 : 34975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34975 -455.23721 -455.23721 327.45109 36.770567 114.29008 831.29263 -455.23721 0 35000 -455.24414 -455.24414 -13.657932 -23.499649 -38.193517 20.719369 -455.24414 0 35023 -455.24481 -455.24481 13.55068 -19.2439 26.886683 33.009257 -455.24481 0 Loop time of 0.0772841 on 1 procs for 48 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 = -455.237210122 -455.244806836 -455.244806836 Force two-norm initial, final = 1.08201 0.0619651 Force max component initial, final = 1.02393 0.0406522 Final line search alpha, max atom move = 1.87675e-06 7.62939e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050775 | 0.050775 | 0.050775 | 0.0 | 65.70 Neigh | 0.018426 | 0.018426 | 0.018426 | 0.0 | 23.84 Comm | 0.0028243 | 0.0028243 | 0.0028243 | 0.0 | 3.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.09 Other | | 0.005157 | | | 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: 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 = 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 : 35023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35023 -455.18141 -455.18141 287.19897 9.4548911 105.58088 746.56114 -455.18141 0 35088 -455.18632 -455.18632 50.913114 7.4846808 82.713008 62.541653 -455.18632 0 Loop time of 0.089731 on 1 procs for 65 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 = -455.181413944 -455.186315533 -455.186315533 Force two-norm initial, final = 0.956815 0.128887 Force max component initial, final = 0.91983 0.101941 Final line search alpha, max atom move = 3.71336e-07 3.78542e-08 Iterations, force evaluations = 65 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060834 | 0.060834 | 0.060834 | 0.0 | 67.80 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 21.97 Comm | 0.0031283 | 0.0031283 | 0.0031283 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.09 Other | | 0.005968 | | | 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: 15624 ave 15624 max 15624 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 : 35088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35088 -455.13697 -455.13697 285.67333 36.164173 152.94384 667.91197 -455.13697 0 35100 -455.13914 -455.13914 63.094352 -72.540201 139.09343 122.72982 -455.13914 0 35158 -455.14062 -455.14062 0.31974027 -12.235634 -3.9255431 17.120398 -455.14062 0 Loop time of 0.0952461 on 1 procs for 70 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 = -455.136971874 -455.140617109 -455.140617109 Force two-norm initial, final = 0.865544 0.0312465 Force max component initial, final = 0.823119 0.0210965 Final line search alpha, max atom move = 8.50029e-06 1.79326e-07 Iterations, force evaluations = 70 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063127 | 0.063127 | 0.063127 | 0.0 | 66.28 Neigh | 0.022231 | 0.022231 | 0.022231 | 0.0 | 23.34 Comm | 0.0034068 | 0.0034068 | 0.0034068 | 0.0 | 3.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.09 Other | | 0.006364 | | | 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: 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 = 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 : 35158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35158 -455.10454 -455.10454 184.30342 5.8454113 51.880242 495.18461 -455.10454 0 35182 -455.10619 -455.10619 12.53265 12.623205 17.976994 6.9977519 -455.10619 0 Loop time of 0.0483639 on 1 procs for 24 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 = -455.104535575 -455.106186422 -455.106186422 Force two-norm initial, final = 0.631433 0.0344749 Force max component initial, final = 0.610409 0.0221649 Final line search alpha, max atom move = 5.79391e-06 1.28421e-07 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03259 | 0.03259 | 0.03259 | 0.0 | 67.38 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 21.88 Comm | 0.0017433 | 0.0017433 | 0.0017433 | 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 | | 0.003411 | | | 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: 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 : 35182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35182 -455.08098 -455.08098 146.39906 21.884137 57.544773 359.76826 -455.08098 0 35200 -455.08224 -455.08224 -126.69194 -78.193172 -75.290774 -226.59187 -455.08224 0 35227 -455.08248 -455.08248 19.872056 18.917316 21.864197 18.834654 -455.08248 0 Loop time of 0.0795798 on 1 procs for 45 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 = -455.080976923 -455.082479739 -455.082479739 Force two-norm initial, final = 0.463392 0.0475276 Force max component initial, final = 0.443556 0.02696 Final line search alpha, max atom move = 2.82989e-06 7.62939e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052717 | 0.052717 | 0.052717 | 0.0 | 66.24 Neigh | 0.01799 | 0.01799 | 0.01799 | 0.0 | 22.61 Comm | 0.0028799 | 0.0028799 | 0.0028799 | 0.0 | 3.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.09 Other | | 0.005891 | | | 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: 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 = 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 : 35227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35227 -455.06729 -455.06729 105.42995 25.974674 46.836081 243.47908 -455.06729 0 35280 -455.06835 -455.06835 7.3489637 -3.1090781 22.36182 2.7941491 -455.06835 0 Loop time of 0.0810459 on 1 procs for 53 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 = -455.067286316 -455.068352902 -455.068352902 Force two-norm initial, final = 0.316761 0.0318817 Force max component initial, final = 0.300221 0.0275764 Final line search alpha, max atom move = 6.21131e-06 1.71286e-07 Iterations, force evaluations = 53 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05387 | 0.05387 | 0.05387 | 0.0 | 66.47 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 22.76 Comm | 0.003057 | 0.003057 | 0.003057 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.08 Other | | 0.005608 | | | 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: 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 = 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 : 35280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35280 -455.06206 -455.06206 43.914081 1.6745162 31.471538 98.596188 -455.06206 0 35284 -455.06206 -455.06206 20.582064 22.139434 25.300809 14.305948 -455.06206 0 Loop time of 0.0250208 on 1 procs for 4 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 = -455.062059611 -455.062060524 -455.062060524 Force two-norm initial, final = 0.132515 0.0569812 Force max component initial, final = 0.121585 0.0312009 Final line search alpha, max atom move = 2.44525e-06 7.62939e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019921 | 0.019921 | 0.019921 | 0.0 | 79.62 Neigh | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 8.37 Comm | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.00218 | | | 8.71 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: 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 = 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 : 35284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35284 -455.06383 -455.06383 11.117555 25.359641 19.838553 -11.84553 -455.06383 0 35289 -455.06383 -455.06383 40.557826 40.74233 42.26208 38.669069 -455.06383 0 Loop time of 0.021153 on 1 procs for 5 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 = -455.063828451 -455.063834789 -455.063834789 Force two-norm initial, final = 0.0509959 0.0909639 Force max component initial, final = 0.0312731 0.0521159 Final line search alpha, max atom move = 7.66127e-07 3.99274e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016649 | 0.016649 | 0.016649 | 0.0 | 78.71 Neigh | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 10.40 Comm | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001617 | | | 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: 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 = 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 : 35289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35289 -455.07357 -455.07357 -14.409091 42.452564 22.37185 -108.05169 -455.07357 0 35300 -455.07361 -455.07361 -70.967479 -102.75254 -59.292505 -50.857393 -455.07361 0 35307 -455.07365 -455.07365 1.4548418 -10.450114 8.5422595 6.2723805 -455.07365 0 Loop time of 0.0364869 on 1 procs for 18 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 = -455.073573748 -455.07364716 -455.07364716 Force two-norm initial, final = 0.147582 0.0231671 Force max component initial, final = 0.133245 0.0128855 Final line search alpha, max atom move = 1.50647e-05 1.94116e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025055 | 0.025055 | 0.025055 | 0.0 | 68.67 Neigh | 0.0076134 | 0.0076134 | 0.0076134 | 0.0 | 20.87 Comm | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.002406 | | | 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: 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 = 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 : 35307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35307 -455.09141 -455.09141 -98.267606 -11.902062 -26.269418 -256.63134 -455.09141 0 35338 -455.09191 -455.09191 0.099732051 -4.2375541 -1.2673742 5.8041244 -455.09191 0 Loop time of 0.0506039 on 1 procs for 31 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 = -455.09140538 -455.091907137 -455.091907137 Force two-norm initial, final = 0.325977 0.0134076 Force max component initial, final = 0.316461 0.00715784 Final line search alpha, max atom move = 6.10352e-05 4.3688e-07 Iterations, force evaluations = 31 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033767 | 0.033767 | 0.033767 | 0.0 | 66.73 Neigh | 0.01168 | 0.01168 | 0.01168 | 0.0 | 23.08 Comm | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003262 | | | 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: 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 : 35338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35338 -455.11833 -455.11833 -144.72184 -12.875954 -51.001396 -370.28816 -455.11833 0 35363 -455.11938 -455.11938 26.024265 -3.9248539 31.318025 50.679624 -455.11938 0 Loop time of 0.0477381 on 1 procs for 25 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 = -455.118333761 -455.119382157 -455.119382157 Force two-norm initial, final = 0.473222 0.0771672 Force max component initial, final = 0.456571 0.0624972 Final line search alpha, max atom move = 1.10595e-06 6.91188e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032674 | 0.032674 | 0.032674 | 0.0 | 68.44 Neigh | 0.0099249 | 0.0099249 | 0.0099249 | 0.0 | 20.79 Comm | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003372 | | | 7.06 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: 15600 ave 15600 max 15600 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 : 35363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35363 -455.15489 -455.15489 -164.57087 -27.423275 -33.738142 -432.5512 -455.15489 0 35389 -455.15721 -455.15721 11.1835 34.016946 -4.2920908 3.8256456 -455.15721 0 Loop time of 0.043879 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 = -455.154893471 -455.157212152 -455.157212152 Force two-norm initial, final = 0.559182 0.051353 Force max component initial, final = 0.533262 0.0419279 Final line search alpha, max atom move = 2.56906e-06 1.07715e-07 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030593 | 0.030593 | 0.030593 | 0.0 | 69.72 Neigh | 0.0089791 | 0.0089791 | 0.0089791 | 0.0 | 20.46 Comm | 0.00158 | 0.00158 | 0.00158 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.002685 | | | 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: 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 : 35389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35389 -455.20307 -455.20307 -222.60313 -4.9202096 -80.806571 -582.0826 -455.20307 0 35400 -455.20532 -455.20532 151.74942 105.91726 179.05639 170.27461 -455.20532 0 35440 -455.20736 -455.20736 -2.0807431 -30.202739 -9.827351 33.787861 -455.20736 0 Loop time of 0.0844641 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 = -455.203067222 -455.207356031 -455.207356031 Force two-norm initial, final = 0.746251 0.0602743 Force max component initial, final = 0.717476 0.0416549 Final line search alpha, max atom move = 1.78768e-06 7.44657e-08 Iterations, force evaluations = 51 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054588 | 0.054588 | 0.054588 | 0.0 | 64.63 Neigh | 0.021333 | 0.021333 | 0.021333 | 0.0 | 25.26 Comm | 0.0031767 | 0.0031767 | 0.0031767 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.08 Other | | 0.00528 | | | 6.25 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: 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 = 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 : 35440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35440 -455.26496 -455.26496 -270.03307 -70.750312 -94.066312 -645.28259 -455.26496 0 35500 -455.26949 -455.26949 -31.161368 -141.36765 -4.9370373 52.820589 -455.26949 0 35538 -455.26992 -455.26992 20.328249 25.76429 27.142356 8.078101 -455.26992 0 Loop time of 0.146929 on 1 procs for 98 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 = -455.264963055 -455.269923682 -455.269923682 Force two-norm initial, final = 0.834616 0.0499324 Force max component initial, final = 0.795186 0.0334379 Final line search alpha, max atom move = 2.57111e-06 8.59727e-08 Iterations, force evaluations = 98 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093772 | 0.093772 | 0.093772 | 0.0 | 63.82 Neigh | 0.038081 | 0.038081 | 0.038081 | 0.0 | 25.92 Comm | 0.0054059 | 0.0054059 | 0.0054059 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.09 Other | | 0.009515 | | | 6.48 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 = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35538 -455.33755 -455.33755 -260.63678 6.8240427 -57.481674 -731.25272 -455.33755 0 35594 -455.34345 -455.34345 26.723378 20.523395 26.000955 33.645784 -455.34345 0 Loop time of 0.082202 on 1 procs for 56 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 = -455.33754839 -455.343449773 -455.343449773 Force two-norm initial, final = 0.933535 0.0640824 Force max component initial, final = 0.900876 0.0414616 Final line search alpha, max atom move = 2.05997e-06 8.54095e-08 Iterations, force evaluations = 56 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055696 | 0.055696 | 0.055696 | 0.0 | 67.75 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 21.91 Comm | 0.0028832 | 0.0028832 | 0.0028832 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.005539 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35594 -455.41846 -455.41846 -258.65806 22.575595 -55.14679 -743.40297 -455.41846 0 35600 -455.42164 -455.42164 594.87556 13.605953 717.74544 1053.2753 -455.42164 0 35687 -455.42582 -455.42582 31.808494 38.81134 27.089563 29.52458 -455.42582 0 Loop time of 0.132469 on 1 procs for 93 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 = -455.418464528 -455.425820744 -455.425820744 Force two-norm initial, final = 0.952911 0.0695973 Force max component initial, final = 0.91559 0.0477741 Final line search alpha, max atom move = 1.2945e-06 6.18436e-08 Iterations, force evaluations = 93 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083232 | 0.083232 | 0.083232 | 0.0 | 62.83 Neigh | 0.035704 | 0.035704 | 0.035704 | 0.0 | 26.95 Comm | 0.005023 | 0.005023 | 0.005023 | 0.0 | 3.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.09 Other | | 0.008371 | | | 6.32 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: 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 = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35687 -455.50478 -455.50478 -259.77178 32.871046 -44.095526 -768.09085 -455.50478 0 35700 -455.5093 -455.5093 -152.08347 -62.862823 133.59473 -526.98232 -455.5093 0 35713 -455.51026 -455.51026 16.639229 38.064193 -3.7780779 15.63157 -455.51026 0 Loop time of 0.05636 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 = -455.504779184 -455.510260551 -455.510260551 Force two-norm initial, final = 0.981083 0.0709559 Force max component initial, final = 0.945733 0.0468427 Final line search alpha, max atom move = 1.93837e-06 9.07984e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037647 | 0.037647 | 0.037647 | 0.0 | 66.80 Neigh | 0.012852 | 0.012852 | 0.012852 | 0.0 | 22.80 Comm | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 3.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003781 | | | 6.71 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 = 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 : 35713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35713 -455.58585 -455.58585 -273.91536 -9.7654254 -58.778355 -753.20231 -455.58585 0 35753 -455.59413 -455.59413 -39.533863 -45.387844 -36.796199 -36.417548 -455.59413 0 Loop time of 0.0662091 on 1 procs for 40 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 = -455.585850146 -455.594127376 -455.594127376 Force two-norm initial, final = 0.972581 0.106724 Force max component initial, final = 0.927183 0.0558401 Final line search alpha, max atom move = 6.93422e-07 3.87208e-08 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045361 | 0.045361 | 0.045361 | 0.0 | 68.51 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 21.48 Comm | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.10 Other | | 0.004276 | | | 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: 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 = 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 : 35753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35753 -455.66563 -455.66563 -330.59497 -152.83581 -68.216564 -770.73254 -455.66563 0 35800 -455.67186 -455.67186 52.582636 23.031833 68.966071 65.750004 -455.67186 0 35818 -455.67325 -455.67325 2.1412969 3.3331252 12.199651 -9.1088859 -455.67325 0 Loop time of 0.108314 on 1 procs for 65 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 = -455.66563488 -455.67325109 -455.67325109 Force two-norm initial, final = 0.995858 0.0332994 Force max component initial, final = 0.94855 0.0150089 Final line search alpha, max atom move = 1.01665e-05 1.52588e-07 Iterations, force evaluations = 65 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071864 | 0.071864 | 0.071864 | 0.0 | 66.35 Neigh | 0.024945 | 0.024945 | 0.024945 | 0.0 | 23.03 Comm | 0.0039005 | 0.0039005 | 0.0039005 | 0.0 | 3.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.09 Other | | 0.007463 | | | 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35818 -455.73523 -455.73523 -268.89675 -163.48012 15.357149 -658.56726 -455.73523 0 35849 -455.73878 -455.73878 42.083597 52.269539 42.843148 31.138105 -455.73878 0 Loop time of 0.048888 on 1 procs for 31 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 = -455.735227223 -455.738776698 -455.738776698 Force two-norm initial, final = 0.860085 0.0981433 Force max component initial, final = 0.810295 0.0642935 Final line search alpha, max atom move = 9.30315e-07 5.98132e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034303 | 0.034303 | 0.034303 | 0.0 | 70.17 Neigh | 0.0097094 | 0.0097094 | 0.0097094 | 0.0 | 19.86 Comm | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003146 | | | 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: 15600 ave 15600 max 15600 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 : 35849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35849 -455.78399 -455.78399 -181.28433 -158.7046 83.069011 -468.21741 -455.78399 0 35900 -455.78873 -455.78873 20.798121 103.68466 -9.0690636 -32.221228 -455.78873 0 35938 -455.78934 -455.78934 21.825011 33.179191 4.9460582 27.349783 -455.78934 0 Loop time of 0.123953 on 1 procs for 89 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.783991864 -455.789340172 -455.789340172 Force two-norm initial, final = 0.642299 0.0611836 Force max component initial, final = 0.575965 0.0408088 Final line search alpha, max atom move = 1.86955e-06 7.62939e-08 Iterations, force evaluations = 89 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078988 | 0.078988 | 0.078988 | 0.0 | 63.72 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 26.43 Comm | 0.0044794 | 0.0044794 | 0.0044794 | 0.0 | 3.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.08 Other | | 0.007584 | | | 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: 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 = 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 : 35938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35938 -455.8162 -455.8162 -130.00639 -193.60209 94.971309 -291.38838 -455.8162 0 35954 -455.81715 -455.81715 15.285547 16.056194 15.588547 14.211899 -455.81715 0 Loop time of 0.0356331 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 = -455.816203549 -455.817152744 -455.817152744 Force two-norm initial, final = 0.459246 0.0510234 Force max component initial, final = 0.35839 0.0197489 Final line search alpha, max atom move = 3.8632e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025952 | 0.025952 | 0.025952 | 0.0 | 72.83 Neigh | 0.0059912 | 0.0059912 | 0.0059912 | 0.0 | 16.81 Comm | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002478 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35954 -455.82323 -455.82323 -43.343268 -188.9317 151.45817 -92.55628 -455.82323 0 35967 -455.82367 -455.82367 52.781504 14.364601 92.772978 51.206932 -455.82367 0 Loop time of 0.0266719 on 1 procs for 13 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 = -455.823234919 -455.8236657 -455.8236657 Force two-norm initial, final = 0.322857 0.134168 Force max component initial, final = 0.232352 0.114064 Final line search alpha, max atom move = 6.68868e-07 7.62939e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022386 | 0.022386 | 0.022386 | 0.0 | 83.93 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 5.43 Comm | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002058 | | | 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: 15600 ave 15600 max 15600 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 : 35967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35967 -455.81126 -455.81126 89.200841 -144.70873 265.9926 146.31865 -455.81126 0 35971 -455.81136 -455.81136 8.6382786 21.15642 9.1678487 -4.4094333 -455.81136 0 Loop time of 0.0192292 on 1 procs for 4 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 = -455.811260863 -455.81136328 -455.81136328 Force two-norm initial, final = 0.416245 0.0546358 Force max component initial, final = 0.327103 0.0260272 Final line search alpha, max atom move = 3.96825e-06 1.03283e-07 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015742 | 0.015742 | 0.015742 | 0.0 | 81.86 Neigh | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 7.45 Comm | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001456 | | | 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: 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 : 35971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35971 -455.785 -455.785 126.53643 -86.419541 207.17502 258.85381 -455.785 0 35983 -455.786 -455.786 24.680963 29.518736 40.251721 4.2724314 -455.786 0 Loop time of 0.038322 on 1 procs for 12 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 = -455.785000683 -455.785998753 -455.785998753 Force two-norm initial, final = 0.440445 0.0699797 Force max component initial, final = 0.31834 0.0494984 Final line search alpha, max atom move = 1.48946e-06 7.37259e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027037 | 0.027037 | 0.027037 | 0.0 | 70.55 Neigh | 0.006928 | 0.006928 | 0.006928 | 0.0 | 18.08 Comm | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.002954 | | | 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: 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 : 35983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35983 -455.75224 -455.75224 192.28437 -38.728238 242.6809 372.90044 -455.75224 0 36000 -455.75324 -455.75324 46.545029 -13.192216 3.3065228 149.52078 -455.75324 0 36001 -455.75324 -455.75324 46.545029 -13.192216 3.3065228 149.52078 -455.75324 0 Loop time of 0.0481791 on 1 procs for 18 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 = -455.752244047 -455.753238241 -455.753238241 Force two-norm initial, final = 0.560977 0.189804 Force max component initial, final = 0.458625 0.183892 Final line search alpha, max atom move = 2.90693e-07 5.34561e-08 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032207 | 0.032207 | 0.032207 | 0.0 | 66.85 Neigh | 0.010888 | 0.010888 | 0.010888 | 0.0 | 22.60 Comm | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 3.58 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.003295 | | | 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: 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 : 36001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36001 -455.71726 -455.71726 231.01452 -68.096488 197.802 563.33806 -455.71726 0 36026 -455.7188 -455.7188 39.355308 39.290252 39.858398 38.917274 -455.7188 0 Loop time of 0.0415139 on 1 procs for 25 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 = -455.717259687 -455.718801046 -455.718801046 Force two-norm initial, final = 0.747792 0.0905898 Force max component initial, final = 0.692909 0.0490318 Final line search alpha, max atom move = 1.04039e-06 5.10122e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030276 | 0.030276 | 0.030276 | 0.0 | 72.93 Neigh | 0.0068448 | 0.0068448 | 0.0068448 | 0.0 | 16.49 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.002925 | | | 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: 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 : 36026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36026 -455.68511 -455.68511 214.85923 -13.164667 215.24839 442.49396 -455.68511 0 36053 -455.68649 -455.68649 23.75157 0.71767962 79.278877 -8.7418476 -455.68649 0 Loop time of 0.0514231 on 1 procs for 27 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 = -455.685110201 -455.686491777 -455.686491777 Force two-norm initial, final = 0.614874 0.103372 Force max component initial, final = 0.544339 0.0975428 Final line search alpha, max atom move = 9.08566e-07 8.86241e-08 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032714 | 0.032714 | 0.032714 | 0.0 | 63.62 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 26.29 Comm | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003233 | | | 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 = 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 : 36053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36053 -455.6584 -455.6584 173.78185 -47.398215 224.86305 343.88071 -455.6584 0 36069 -455.65914 -455.65914 72.49952 48.614303 73.67761 95.206647 -455.65914 0 Loop time of 0.0326469 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 = -455.658397905 -455.65914144 -455.65914144 Force two-norm initial, final = 0.516561 0.161793 Force max component initial, final = 0.423084 0.117122 Final line search alpha, max atom move = 4.14384e-07 4.85335e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022608 | 0.022608 | 0.022608 | 0.0 | 69.25 Neigh | 0.0067108 | 0.0067108 | 0.0067108 | 0.0 | 20.56 Comm | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002158 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36069 -455.6383 -455.6383 189.55302 10.718844 183.54597 374.39425 -455.6383 0 36097 -455.63943 -455.63943 14.593308 -6.3226751 30.145501 19.957098 -455.63943 0 Loop time of 0.0600889 on 1 procs for 28 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 = -455.638295156 -455.639428915 -455.639428915 Force two-norm initial, final = 0.521659 0.0551477 Force max component initial, final = 0.460657 0.0370962 Final line search alpha, max atom move = 2.05665e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036828 | 0.036828 | 0.036828 | 0.0 | 61.29 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 28.37 Comm | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003865 | | | 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: 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 = 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 : 36097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36097 -455.62804 -455.62804 91.413988 -24.017748 95.166389 203.09332 -455.62804 0 36098 -455.62804 -455.62804 91.413988 -24.017748 95.166389 203.09332 -455.62804 0 Loop time of 0.0141962 on 1 procs for 1 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 = -455.628041836 -455.628041836 -455.628041836 Force two-norm initial, final = 0.280905 0.280905 Force max component initial, final = 0.249918 0.249918 Final line search alpha, max atom move = 1.52638e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011833 | 0.011833 | 0.011833 | 0.0 | 83.35 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 5.85 Comm | 0.00041533 | 0.00041533 | 0.00041533 | 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 | | 0.001105 | | | 7.78 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: 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 : 36098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36098 -455.62607 -455.62607 128.12933 -19.545532 114.80517 289.12836 -455.62607 0 36100 -455.6261 -455.6261 -28.941621 -31.079805 -15.790776 -39.954283 -455.6261 0 36127 -455.6266 -455.6266 38.904216 9.9705605 39.905005 66.837083 -455.6266 0 Loop time of 0.0498919 on 1 procs for 29 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 = -455.626070473 -455.626598031 -455.626598031 Force two-norm initial, final = 0.387611 0.0984505 Force max component initial, final = 0.355789 0.0822391 Final line search alpha, max atom move = 6.77332e-07 5.57032e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035372 | 0.035372 | 0.035372 | 0.0 | 70.90 Neigh | 0.0089469 | 0.0089469 | 0.0089469 | 0.0 | 17.93 Comm | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 3.50 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.14 Other | | 0.00374 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36127 -455.63422 -455.63422 33.039132 36.841245 13.258985 49.017168 -455.63422 0 36128 -455.63422 -455.63422 33.039132 36.841245 13.258985 49.017168 -455.63422 0 Loop time of 0.01508 on 1 procs for 1 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 = -455.634219509 -455.634219509 -455.634219509 Force two-norm initial, final = 0.0828158 0.0828158 Force max component initial, final = 0.0603222 0.0603222 Final line search alpha, max atom move = 1.26477e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01266 | 0.01266 | 0.01266 | 0.0 | 83.95 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 4.74 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001242 | | | 8.24 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36128 -455.65044 -455.65044 -13.366159 81.152194 -56.255205 -64.995466 -455.65044 0 36130 -455.65047 -455.65047 75.050618 77.674447 63.982092 83.495315 -455.65047 0 Loop time of 0.0168371 on 1 procs for 2 steps with 116 atoms 118.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.650438283 -455.650469336 -455.650469336 Force two-norm initial, final = 0.162322 0.175821 Force max component initial, final = 0.0998686 0.102756 Final line search alpha, max atom move = 3.64966e-07 3.75023e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014137 | 0.014137 | 0.014137 | 0.0 | 83.96 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.35 Comm | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001427 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36130 -455.67349 -455.67349 -9.4264897 129.40252 -41.454259 -116.22773 -455.67349 0 36142 -455.6747 -455.6747 42.054979 65.167573 55.586724 5.4106411 -455.6747 0 Loop time of 0.0390239 on 1 procs for 12 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 = -455.673489303 -455.674695762 -455.674695762 Force two-norm initial, final = 0.261577 0.111066 Force max component initial, final = 0.159239 0.0801819 Final line search alpha, max atom move = 4.7869e-07 3.83822e-08 Iterations, force evaluations = 12 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028505 | 0.028505 | 0.028505 | 0.0 | 73.05 Neigh | 0.0062141 | 0.0062141 | 0.0062141 | 0.0 | 15.92 Comm | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002886 | | | 7.40 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 = 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 : 36142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36142 -455.70321 -455.70321 -76.672392 117.42994 -81.241641 -266.20547 -455.70321 0 36155 -455.70427 -455.70427 0.0569064 -18.518383 32.19765 -13.508548 -455.70427 0 Loop time of 0.0279391 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 = -455.703213884 -455.70427303 -455.70427303 Force two-norm initial, final = 0.390005 0.0620769 Force max component initial, final = 0.327569 0.0396202 Final line search alpha, max atom move = 1.92563e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021946 | 0.021946 | 0.021946 | 0.0 | 78.55 Neigh | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 11.01 Comm | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002004 | | | 7.17 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 = 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 : 36155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36155 -455.73576 -455.73576 -142.14625 28.794818 -126.39429 -328.83927 -455.73576 0 36170 -455.73685 -455.73685 32.496534 61.67971 -19.741349 55.551241 -455.73685 0 Loop time of 0.0281219 on 1 procs for 15 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 = -455.735757313 -455.736854087 -455.736854087 Force two-norm initial, final = 0.449425 0.113793 Force max component initial, final = 0.404616 0.0758768 Final line search alpha, max atom move = 5.59978e-07 4.24893e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021557 | 0.021557 | 0.021557 | 0.0 | 76.66 Neigh | 0.0037036 | 0.0037036 | 0.0037036 | 0.0 | 13.17 Comm | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.001909 | | | 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: 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 = 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 : 36170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36170 -455.76809 -455.76809 -115.36646 107.28045 -189.99721 -263.38262 -455.76809 0 36187 -455.76972 -455.76972 25.163758 -9.7964626 21.600712 63.687025 -455.76972 0 Loop time of 0.0405381 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 = -455.768088126 -455.769716564 -455.769716564 Force two-norm initial, final = 0.437103 0.0922901 Force max component initial, final = 0.324038 0.0783628 Final line search alpha, max atom move = 8.5064e-07 6.66585e-08 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028237 | 0.028237 | 0.028237 | 0.0 | 69.66 Neigh | 0.0078995 | 0.0078995 | 0.0078995 | 0.0 | 19.49 Comm | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002923 | | | 7.21 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: 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 : 36187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36187 -455.79765 -455.79765 -104.00766 55.921255 -154.20988 -213.73434 -455.79765 0 36200 -455.79828 -455.79828 -113.3956 -13.648718 -258.8251 -67.712976 -455.79828 0 36223 -455.79865 -455.79865 6.4677246 -2.6443634 3.1569342 18.890603 -455.79865 0 Loop time of 0.05621 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 = -455.797649424 -455.798653273 -455.798653273 Force two-norm initial, final = 0.340514 0.0295449 Force max component initial, final = 0.26293 0.0232404 Final line search alpha, max atom move = 7.0613e-06 1.64108e-07 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040943 | 0.040943 | 0.040943 | 0.0 | 72.84 Neigh | 0.0092871 | 0.0092871 | 0.0092871 | 0.0 | 16.52 Comm | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 3.32 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 | | 0.00404 | | | 7.19 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: 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 = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -455.81759 -455.81759 -71.257512 106.00733 -162.26582 -157.51404 -455.81759 0 36234 -455.81796 -455.81796 16.493286 19.047183 28.298682 2.1339922 -455.81796 0 Loop time of 0.0227849 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 = -455.817592522 -455.817961864 -455.817961864 Force two-norm initial, final = 0.315378 0.0481529 Force max component initial, final = 0.1996 0.0348143 Final line search alpha, max atom move = 4.38291e-06 1.52588e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017584 | 0.017584 | 0.017584 | 0.0 | 77.17 Neigh | 0.0027728 | 0.0027728 | 0.0027728 | 0.0 | 12.17 Comm | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001649 | | | 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: 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 : 36234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36234 -455.82239 -455.82239 14.354756 181.10063 -114.21911 -23.81725 -455.82239 0 36246 -455.82254 -455.82254 18.969258 15.369778 18.281024 23.256973 -455.82254 0 Loop time of 0.024241 on 1 procs for 12 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 = -455.822393953 -455.822540549 -455.822540549 Force two-norm initial, final = 0.266332 0.0454871 Force max component initial, final = 0.222756 0.0286075 Final line search alpha, max atom move = 2.96611e-06 8.48532e-08 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018793 | 0.018793 | 0.018793 | 0.0 | 77.53 Neigh | 0.0027831 | 0.0027831 | 0.0027831 | 0.0 | 11.48 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001844 | | | 7.61 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: 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 = 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 : 36246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36246 -455.80746 -455.80746 103.32786 218.77738 -91.082331 182.28853 -455.80746 0 36262 -455.80776 -455.80776 29.073185 -12.147722 48.543181 50.824095 -455.80776 0 Loop time of 0.034055 on 1 procs for 16 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 = -455.807460773 -455.807761136 -455.807761136 Force two-norm initial, final = 0.373072 0.088404 Force max component initial, final = 0.269097 0.0625123 Final line search alpha, max atom move = 9.88096e-07 6.17681e-08 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023731 | 0.023731 | 0.023731 | 0.0 | 69.68 Neigh | 0.0066545 | 0.0066545 | 0.0066545 | 0.0 | 19.54 Comm | 0.001174 | 0.001174 | 0.001174 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002462 | | | 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: 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 = 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 : 36262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36262 -455.7706 -455.7706 195.29454 199.04025 -20.578065 407.42144 -455.7706 0 36274 -455.77163 -455.77163 22.185503 16.203759 8.0264504 42.326299 -455.77163 0 Loop time of 0.025492 on 1 procs for 12 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 = -455.77059868 -455.771626855 -455.771626855 Force two-norm initial, final = 0.572875 0.0707631 Force max component initial, final = 0.501153 0.0520574 Final line search alpha, max atom move = 1.77039e-06 9.21621e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017748 | 0.017748 | 0.017748 | 0.0 | 69.62 Neigh | 0.0050509 | 0.0050509 | 0.0050509 | 0.0 | 19.81 Comm | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.00172 | | | 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: 15600 ave 15600 max 15600 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 : 36274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36274 -455.71329 -455.71329 251.94815 197.34491 -22.561096 581.06062 -455.71329 0 36298 -455.71596 -455.71596 49.149663 70.648041 49.338098 27.462851 -455.71596 0 Loop time of 0.0455179 on 1 procs for 24 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 = -455.713292495 -455.715955259 -455.715955259 Force two-norm initial, final = 0.774867 0.114632 Force max component initial, final = 0.714819 0.0869271 Final line search alpha, max atom move = 8.77677e-07 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032004 | 0.032004 | 0.032004 | 0.0 | 70.31 Neigh | 0.0084996 | 0.0084996 | 0.0084996 | 0.0 | 18.67 Comm | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003371 | | | 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36298 -455.64014 -455.64014 322.09559 196.82389 53.54374 715.91915 -455.64014 0 36300 -455.64038 -455.64038 -63.121216 -30.048649 -32.110007 -127.20499 -455.64038 0 36346 -455.64481 -455.64481 14.078552 28.887802 0.31896842 13.028884 -455.64481 0 Loop time of 0.0712941 on 1 procs for 48 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 = -455.64013859 -455.644805902 -455.644805902 Force two-norm initial, final = 0.943896 0.0424758 Force max component initial, final = 0.880841 0.0355541 Final line search alpha, max atom move = 4.29171e-06 1.52588e-07 Iterations, force evaluations = 48 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046926 | 0.046926 | 0.046926 | 0.0 | 65.82 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 23.59 Comm | 0.0026958 | 0.0026958 | 0.0026958 | 0.0 | 3.78 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.004772 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 36346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36346 -455.55741 -455.55741 309.85481 91.206179 33.60018 804.75809 -455.55741 0 36392 -455.56335 -455.56335 11.45888 4.8847043 25.815294 3.6766422 -455.56335 0 Loop time of 0.0716629 on 1 procs for 46 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 = -455.557405305 -455.563345613 -455.563345613 Force two-norm initial, final = 1.03466 0.0495539 Force max component initial, final = 0.990352 0.0317793 Final line search alpha, max atom move = 3.82955e-06 1.21701e-07 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04605 | 0.04605 | 0.04605 | 0.0 | 64.26 Neigh | 0.018225 | 0.018225 | 0.018225 | 0.0 | 25.43 Comm | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004638 | | | 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: 15600 ave 15600 max 15600 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 : 36392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36392 -455.47025 -455.47025 313.04825 9.5303611 79.967401 849.64698 -455.47025 0 36400 -455.4751 -455.4751 368.10806 230.77088 44.14443 829.40888 -455.4751 0 36434 -455.47706 -455.47706 49.373094 54.837948 50.649049 42.632284 -455.47706 0 Loop time of 0.071173 on 1 procs for 42 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 = -455.470249583 -455.477058549 -455.477058549 Force two-norm initial, final = 1.09347 0.109417 Force max component initial, final = 1.04581 0.0675347 Final line search alpha, max atom move = 1.03911e-06 7.01761e-08 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046845 | 0.046845 | 0.046845 | 0.0 | 65.82 Neigh | 0.016503 | 0.016503 | 0.016503 | 0.0 | 23.19 Comm | 0.0027299 | 0.0027299 | 0.0027299 | 0.0 | 3.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.005015 | | | 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: 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 = 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 : 36434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36434 -455.38448 -455.38448 349.1351 27.331422 120.62773 899.44616 -455.38448 0 36499 -455.39208 -455.39208 1.2136959 -4.4840711 -15.644208 23.769367 -455.39208 0 Loop time of 0.088623 on 1 procs for 65 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.384479379 -455.392075415 -455.392075415 Force two-norm initial, final = 1.15419 0.0467265 Force max component initial, final = 1.10734 0.0292565 Final line search alpha, max atom move = 5.21552e-06 1.52588e-07 Iterations, force evaluations = 65 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058181 | 0.058181 | 0.058181 | 0.0 | 65.65 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 23.86 Comm | 0.0033717 | 0.0033717 | 0.0033717 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.08 Other | | 0.005857 | | | 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: 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 = 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 : 36499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36499 -455.30632 -455.30632 297.20102 -26.198825 62.787308 855.01457 -455.30632 0 36500 -455.30651 -455.30651 -406.57386 -602.20152 -538.99553 -78.52451 -455.30651 0 36530 -455.31146 -455.31146 34.258916 36.17789 2.3642626 64.234594 -455.31146 0 Loop time of 0.05866 on 1 procs for 31 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 = -455.306319663 -455.311458139 -455.311458139 Force two-norm initial, final = 1.08705 0.0965669 Force max component initial, final = 1.05293 0.0790789 Final line search alpha, max atom move = 9.64782e-07 7.62939e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036683 | 0.036683 | 0.036683 | 0.0 | 62.54 Neigh | 0.015783 | 0.015783 | 0.015783 | 0.0 | 26.91 Comm | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 3.88 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.003854 | | | 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: 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 : 36530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36530 -455.29856 -455.29856 94.510121 57.927454 13.434567 212.16834 -455.29856 0 36599 -455.30038 -455.30038 5.0606453 0.66075847 3.7462726 10.774905 -455.30038 0 Loop time of 0.0953009 on 1 procs for 69 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 = -455.298557222 -455.30037529 -455.30037529 Force two-norm initial, final = 0.279176 0.0182794 Force max component initial, final = 0.26134 0.0132718 Final line search alpha, max atom move = 2.29943e-05 3.05176e-07 Iterations, force evaluations = 69 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061103 | 0.061103 | 0.061103 | 0.0 | 64.12 Neigh | 0.024414 | 0.024414 | 0.024414 | 0.0 | 25.62 Comm | 0.0035775 | 0.0035775 | 0.0035775 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.09 Other | | 0.006118 | | | 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: 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 = 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 : 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 -455.22446 -455.22446 303.06897 12.787071 84.751586 811.66825 -455.22446 0 36600 -455.22462 -455.22462 -355.38208 -540.20683 -487.81973 -38.119698 -455.22462 0 36649 -455.22972 -455.22972 6.8124516 2.7165984 4.0948079 13.625949 -455.22972 0 Loop time of 0.072022 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 = -455.224464206 -455.229715068 -455.229715068 Force two-norm initial, final = 1.03741 0.0264335 Force max component initial, final = 0.999856 0.0167812 Final line search alpha, max atom move = 1.16387e-05 1.9531e-07 Iterations, force evaluations = 50 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04894 | 0.04894 | 0.04894 | 0.0 | 67.95 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 21.57 Comm | 0.0025468 | 0.0025468 | 0.0025468 | 0.0 | 3.54 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.004931 | | | 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: 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 = 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 : 36649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36649 -455.16692 -455.16692 282.47599 34.214398 80.138099 733.07548 -455.16692 0 36696 -455.17134 -455.17134 19.302553 11.654055 20.916857 25.336745 -455.17134 0 Loop time of 0.07848 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 = -455.166916896 -455.171342061 -455.171342061 Force two-norm initial, final = 0.938708 0.0495748 Force max component initial, final = 0.903279 0.0312131 Final line search alpha, max atom move = 3.93533e-06 1.22834e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048329 | 0.048329 | 0.048329 | 0.0 | 61.58 Neigh | 0.022133 | 0.022133 | 0.022133 | 0.0 | 28.20 Comm | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.09 Other | | 0.004969 | | | 6.33 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 = 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 : 36696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36696 -455.12227 -455.12227 255.82337 41.489184 88.331929 637.649 -455.12227 0 36700 -455.12267 -455.12267 -133.29585 -292.42987 -325.82887 218.37118 -455.12267 0 36800 -455.12734 -455.12734 6.3979483 7.6026537 6.8868449 4.7043462 -455.12734 0 36817 -455.12738 -455.12738 1.0578028 -13.089028 -6.0679712 22.330407 -455.12738 0 Loop time of 0.189389 on 1 procs for 121 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 = -455.122273487 -455.127377642 -455.127377642 Force two-norm initial, final = 0.818753 0.0342155 Force max component initial, final = 0.785889 0.0275197 Final line search alpha, max atom move = 8.1763e-06 2.25009e-07 Iterations, force evaluations = 121 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11585 | 0.11585 | 0.11585 | 0.0 | 61.17 Neigh | 0.053295 | 0.053295 | 0.053295 | 0.0 | 28.14 Comm | 0.0073457 | 0.0073457 | 0.0073457 | 0.0 | 3.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.08 Other | | 0.0127 | | | 6.71 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: 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 = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36817 -455.0926 -455.0926 182.17213 4.7841912 46.134009 495.59819 -455.0926 0 36885 -455.09427 -455.09427 8.4803545 3.0991248 -1.8403939 24.182333 -455.09427 0 Loop time of 0.0986559 on 1 procs for 68 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 = -455.092600966 -455.094273421 -455.094273421 Force two-norm initial, final = 0.629475 0.0327561 Force max component initial, final = 0.610965 0.0298078 Final line search alpha, max atom move = 1.02381e-05 3.05176e-07 Iterations, force evaluations = 68 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058107 | 0.058107 | 0.058107 | 0.0 | 58.90 Neigh | 0.030847 | 0.030847 | 0.030847 | 0.0 | 31.27 Comm | 0.0038569 | 0.0038569 | 0.0038569 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.005764 | | | 5.84 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: 15600 ave 15600 max 15600 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 = 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 : 36885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36885 -455.07059 -455.07059 138.7716 12.807652 36.313875 367.19328 -455.07059 0 36900 -455.07133 -455.07133 47.104169 54.387859 25.235762 61.688887 -455.07133 0 36939 -455.0716 -455.0716 14.900681 44.593942 9.0921902 -8.9840904 -455.0716 0 Loop time of 0.07727 on 1 procs for 54 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 = -455.070594951 -455.071595635 -455.071595635 Force two-norm initial, final = 0.464896 0.0576771 Force max component initial, final = 0.452747 0.0549967 Final line search alpha, max atom move = 2.72213e-06 1.49708e-07 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048935 | 0.048935 | 0.048935 | 0.0 | 63.33 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 26.59 Comm | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.10 Other | | 0.00482 | | | 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: 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 = 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 : 36939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36939 -455.05751 -455.05751 94.740447 48.83147 30.741099 204.64877 -455.05751 0 36957 -455.05781 -455.05781 -6.1084029 0.3573541 -16.700308 -1.9822549 -455.05781 0 Loop time of 0.039227 on 1 procs for 18 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 = -455.057510491 -455.05781009 -455.05781009 Force two-norm initial, final = 0.269337 0.0259284 Force max component initial, final = 0.252361 0.0205959 Final line search alpha, max atom move = 1.84338e-05 3.79662e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026622 | 0.026622 | 0.026622 | 0.0 | 67.87 Neigh | 0.0082471 | 0.0082471 | 0.0082471 | 0.0 | 21.02 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.32 Other | | 0.002765 | | | 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: 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 = 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 : 36957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36957 -455.052 -455.052 27.379916 3.678642 -9.2006675 87.661774 -455.052 0 36978 -455.05215 -455.05215 11.207503 11.714468 12.004744 9.9032978 -455.05215 0 Loop time of 0.0494709 on 1 procs for 21 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 = -455.05200284 -455.052151712 -455.052151712 Force two-norm initial, final = 0.114968 0.028994 Force max component initial, final = 0.108109 0.0148056 Final line search alpha, max atom move = 1.03061e-05 1.52588e-07 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033502 | 0.033502 | 0.033502 | 0.0 | 67.72 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 20.91 Comm | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003739 | | | 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: 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 = 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 : 36978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36978 -455.0541 -455.0541 0.28110325 15.037124 6.0574032 -20.251217 -455.0541 0 36993 -455.05417 -455.05417 -1.8593262 -15.699116 -5.5063863 15.627524 -455.05417 0 Loop time of 0.0319011 on 1 procs for 15 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 = -455.054097626 -455.054167562 -455.054167562 Force two-norm initial, final = 0.0346249 0.0300626 Force max component initial, final = 0.0249753 0.0193606 Final line search alpha, max atom move = 8.44727e-06 1.63544e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024441 | 0.024441 | 0.024441 | 0.0 | 76.61 Neigh | 0.0039356 | 0.0039356 | 0.0039356 | 0.0 | 12.34 Comm | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.12 Other | | 0.002467 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36993 -455.06368 -455.06368 -56.4856 -12.682035 -25.071296 -131.70347 -455.06368 0 37000 -455.06377 -455.06377 -18.985276 -15.649314 -1.7010282 -39.605485 -455.06377 0 37024 -455.06383 -455.06383 37.12672 28.975496 51.094618 31.310047 -455.06383 0 Loop time of 0.0543311 on 1 procs for 31 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 = -455.063682332 -455.063826865 -455.063826865 Force two-norm initial, final = 0.170884 0.0823406 Force max component initial, final = 0.162427 0.0630104 Final line search alpha, max atom move = 9.42061e-07 5.93597e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037348 | 0.037348 | 0.037348 | 0.0 | 68.74 Neigh | 0.0111 | 0.0111 | 0.0111 | 0.0 | 20.43 Comm | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003812 | | | 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: 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 : 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 -455.0812 -455.0812 -62.377042 28.387531 16.969745 -232.4884 -455.0812 0 37100 -455.08175 -455.08175 -5.4329201 -3.9485927 -7.6803472 -4.6698203 -455.08175 0 37200 -455.08178 -455.08178 -0.43802715 -1.8139906 1.9406931 -1.440784 -455.08178 0 37300 -455.08178 -455.08178 0.81590216 0.48869255 1.3533374 0.60567649 -455.08178 0 37339 -455.08178 -455.08178 0.95508012 1.1858865 -1.6552154 3.3345693 -455.08178 0 Loop time of 0.339912 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.081203793 -455.081780201 -455.081780201 Force two-norm initial, final = 0.299616 0.00483125 Force max component initial, final = 0.286701 0.00411253 Final line search alpha, max atom move = 0.000488281 2.00807e-06 Iterations, force evaluations = 315 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25464 | 0.25464 | 0.25464 | 0.0 | 74.91 Neigh | 0.046922 | 0.046922 | 0.046922 | 0.0 | 13.80 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 3.50 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.10 Other | | 0.02607 | | | 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: 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 = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37339 -455.10785 -455.10785 -145.04295 -8.1040245 -50.503491 -376.52134 -455.10785 0 37357 -455.10881 -455.10881 42.352364 66.909562 12.296797 47.850732 -455.10881 0 Loop time of 0.0362899 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 = -455.107848061 -455.108807096 -455.108807096 Force two-norm initial, final = 0.481145 0.106193 Force max component initial, final = 0.464284 0.0824877 Final line search alpha, max atom move = 7.09806e-07 5.85503e-08 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025809 | 0.025809 | 0.025809 | 0.0 | 71.12 Neigh | 0.0066805 | 0.0066805 | 0.0066805 | 0.0 | 18.41 Comm | 0.001302 | 0.001302 | 0.001302 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002464 | | | 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: 15600 ave 15600 max 15600 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 : 37357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37357 -455.14424 -455.14424 -150.48281 42.018052 -50.611602 -442.85489 -455.14424 0 37367 -455.14559 -455.14559 44.805565 31.184681 78.370455 24.861557 -455.14559 0 Loop time of 0.030812 on 1 procs for 10 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 = -455.144243283 -455.145587083 -455.145587083 Force two-norm initial, final = 0.568795 0.128763 Force max component initial, final = 0.545986 0.0966078 Final line search alpha, max atom move = 4.51219e-07 4.35912e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024007 | 0.024007 | 0.024007 | 0.0 | 77.92 Neigh | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 10.64 Comm | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002492 | | | 8.09 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37367 -455.18931 -455.18931 -186.03107 -11.913114 5.2683764 -551.44848 -455.18931 0 37386 -455.19534 -455.19534 46.40498 31.244537 81.536319 26.434084 -455.19534 0 Loop time of 0.0448101 on 1 procs for 19 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 = -455.189311936 -455.195338172 -455.195338172 Force two-norm initial, final = 0.716708 0.126271 Force max component initial, final = 0.679758 0.100481 Final line search alpha, max atom move = 4.63333e-07 4.65561e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032115 | 0.032115 | 0.032115 | 0.0 | 71.67 Neigh | 0.0079203 | 0.0079203 | 0.0079203 | 0.0 | 17.68 Comm | 0.001523 | 0.001523 | 0.001523 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.11 Other | | 0.003202 | | | 7.15 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 = 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 : 37386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37386 -455.25167 -455.25167 -221.49725 -13.203663 0.23648571 -651.52456 -455.25167 0 37400 -455.2564 -455.2564 74.149972 -12.249859 121.29635 113.40343 -455.2564 0 37481 -455.25943 -455.25943 19.020258 19.927336 16.325378 20.808059 -455.25943 0 Loop time of 0.140231 on 1 procs for 95 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.25167014 -455.259428121 -455.259428121 Force two-norm initial, final = 0.832777 0.0522696 Force max component initial, final = 0.802907 0.025648 Final line search alpha, max atom move = 2.97466e-06 7.62939e-08 Iterations, force evaluations = 95 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089649 | 0.089649 | 0.089649 | 0.0 | 63.93 Neigh | 0.036011 | 0.036011 | 0.036011 | 0.0 | 25.68 Comm | 0.0052519 | 0.0052519 | 0.0052519 | 0.0 | 3.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.09 Other | | 0.00918 | | | 6.55 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 = 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 : 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 -455.32767 -455.32767 -267.96665 -1.817442 -68.769132 -733.31339 -455.32767 0 37500 -455.33201 -455.33201 -28.757268 -9.8264961 -44.03658 -32.408728 -455.33201 0 37557 -455.33408 -455.33408 32.161467 36.757817 26.118555 33.608028 -455.33408 0 Loop time of 0.106332 on 1 procs for 76 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 = -455.327665141 -455.334084695 -455.334084695 Force two-norm initial, final = 0.936051 0.0762438 Force max component initial, final = 0.903451 0.0452623 Final line search alpha, max atom move = 1.22623e-06 5.5502e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074546 | 0.074546 | 0.074546 | 0.0 | 70.11 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 19.18 Comm | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.11 Other | | 0.007529 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 37557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37557 -455.41081 -455.41081 -263.06025 35.91016 -57.803603 -767.2873 -455.41081 0 37600 -455.41633 -455.41633 49.290875 28.437347 60.687898 58.747378 -455.41633 0 Loop time of 0.0649259 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 = -455.410811564 -455.416327203 -455.416327203 Force two-norm initial, final = 0.977421 0.113281 Force max component initial, final = 0.945028 0.0747261 Final line search alpha, max atom move = 6.12686e-07 4.57837e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044035 | 0.044035 | 0.044035 | 0.0 | 67.82 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 21.96 Comm | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.09 Other | | 0.0042 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 37600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37600 -455.49631 -455.49631 -252.47897 16.75952 -15.164647 -759.03179 -455.49631 0 37630 -455.50249 -455.50249 23.086502 40.059082 7.2035372 21.996885 -455.50249 0 Loop time of 0.0492411 on 1 procs for 30 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 = -455.496314136 -455.50249273 -455.50249273 Force two-norm initial, final = 0.966526 0.0694534 Force max component initial, final = 0.934595 0.0492991 Final line search alpha, max atom move = 1.54757e-06 7.62939e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033316 | 0.033316 | 0.033316 | 0.0 | 67.66 Neigh | 0.011172 | 0.011172 | 0.011172 | 0.0 | 22.69 Comm | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.002977 | | | 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 = 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 : 37630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37630 -455.58062 -455.58062 -282.54447 -14.514884 -53.870096 -779.24843 -455.58062 0 37695 -455.59029 -455.59029 -43.39782 -30.069262 -61.821482 -38.302714 -455.59029 0 Loop time of 0.085115 on 1 procs for 65 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 = -455.580619817 -455.59028648 -455.59028648 Force two-norm initial, final = 0.9972 0.102617 Force max component initial, final = 0.959253 0.0760806 Final line search alpha, max atom move = 1.34833e-06 1.02581e-07 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058289 | 0.058289 | 0.058289 | 0.0 | 68.48 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 21.79 Comm | 0.0029392 | 0.0029392 | 0.0029392 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.09 Other | | 0.005259 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 37695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37695 -455.66599 -455.66599 -353.84018 -145.23459 -97.965934 -818.32 -455.66599 0 37700 -455.66811 -455.66811 -219.34689 -621.92303 -836.76274 800.6451 -455.66811 0 37800 -455.67271 -455.67271 -3.6187889 -6.2092063 -7.8638694 3.216709 -455.67271 0 37805 -455.67273 -455.67273 66.166009 112.66719 23.308334 62.522501 -455.67273 0 Loop time of 0.175812 on 1 procs for 110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.665994995 -455.67272811 -455.67272811 Force two-norm initial, final = 1.05977 0.161779 Force max component initial, final = 1.00711 0.138595 Final line search alpha, max atom move = 2.92365e-07 4.05205e-08 Iterations, force evaluations = 110 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11369 | 0.11369 | 0.11369 | 0.0 | 64.67 Neigh | 0.043839 | 0.043839 | 0.043839 | 0.0 | 24.94 Comm | 0.0064173 | 0.0064173 | 0.0064173 | 0.0 | 3.65 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.02 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.08 Other | | 0.01169 | | | 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 = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37805 -455.73831 -455.73831 -225.3679 -66.102825 19.511112 -629.512 -455.73831 0 37887 -455.74354 -455.74354 32.753879 14.061965 35.548348 48.651325 -455.74354 0 Loop time of 0.106716 on 1 procs for 82 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 = -455.738308306 -455.743537665 -455.743537665 Force two-norm initial, final = 0.811472 0.0781583 Force max component initial, final = 0.774506 0.0598782 Final line search alpha, max atom move = 1.18138e-06 7.0739e-08 Iterations, force evaluations = 82 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072788 | 0.072788 | 0.072788 | 0.0 | 68.21 Neigh | 0.023231 | 0.023231 | 0.023231 | 0.0 | 21.77 Comm | 0.0037713 | 0.0037713 | 0.0037713 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.09 Other | | 0.006826 | | | 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: 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 = 57 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 : 37887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37887 -455.79495 -455.79495 -218.62704 -217.22783 73.038202 -511.69148 -455.79495 0 37900 -455.79692 -455.79692 2.0167075 15.0161 14.750543 -23.716521 -455.79692 0 37925 -455.79743 -455.79743 39.246961 28.514638 46.339888 42.886357 -455.79743 0 Loop time of 0.059978 on 1 procs for 38 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.794945392 -455.797432025 -455.797432025 Force two-norm initial, final = 0.710527 0.0880521 Force max component initial, final = 0.629423 0.0569766 Final line search alpha, max atom move = 7.70375e-07 4.38934e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043949 | 0.043949 | 0.043949 | 0.0 | 73.28 Neigh | 0.0095582 | 0.0095582 | 0.0095582 | 0.0 | 15.94 Comm | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 3.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.10 Other | | 0.004401 | | | 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37925 -455.82915 -455.82915 -137.72069 -219.31604 131.39801 -325.24405 -455.82915 0 38000 -455.83131 -455.83131 -161.06132 -207.51601 -127.51247 -148.15547 -455.83131 0 38019 -455.83146 -455.83146 23.670728 27.899544 -1.6093236 44.721962 -455.83146 0 Loop time of 0.134305 on 1 procs for 94 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 = -455.829153319 -455.831456163 -455.831456163 Force two-norm initial, final = 0.524504 0.0657632 Force max component initial, final = 0.400008 0.0550121 Final line search alpha, max atom move = 2.38354e-06 1.31124e-07 Iterations, force evaluations = 94 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08864 | 0.08864 | 0.08864 | 0.0 | 66.00 Neigh | 0.031804 | 0.031804 | 0.031804 | 0.0 | 23.68 Comm | 0.0048225 | 0.0048225 | 0.0048225 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.09 Other | | 0.008902 | | | 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: 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 = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38019 -455.84287 -455.84287 -58.866144 -201.54006 135.641 -110.69937 -455.84287 0 38024 -455.84294 -455.84294 41.297534 45.107413 36.670386 42.114803 -455.84294 0 Loop time of 0.0199211 on 1 procs for 5 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 = -455.842872283 -455.842939794 -455.842939794 Force two-norm initial, final = 0.330999 0.0974179 Force max component initial, final = 0.247841 0.0554808 Final line search alpha, max atom move = 1.08702e-06 6.03089e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016762 | 0.016762 | 0.016762 | 0.0 | 84.14 Neigh | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 4.46 Comm | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001675 | | | 8.41 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: 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 : 38024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38024 -455.83526 -455.83526 63.05229 -124.31068 213.49916 99.968384 -455.83526 0 38028 -455.83532 -455.83532 1.8332195 11.220837 1.1064816 -6.8276603 -455.83532 0 Loop time of 0.024085 on 1 procs for 4 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 = -455.835256188 -455.835323223 -455.835323223 Force two-norm initial, final = 0.328406 0.0266372 Force max component initial, final = 0.262532 0.0138022 Final line search alpha, max atom move = 1.22382e-05 1.68914e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018978 | 0.018978 | 0.018978 | 0.0 | 78.80 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 9.11 Comm | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002153 | | | 8.94 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: 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 : 38028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38028 -455.81326 -455.81326 113.38259 -96.95849 209.24792 227.85835 -455.81326 0 38041 -455.81349 -455.81349 10.067617 15.564949 10.318769 4.3191339 -455.81349 0 Loop time of 0.0353868 on 1 procs for 13 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 = -455.813261757 -455.813493991 -455.813493991 Force two-norm initial, final = 0.403122 0.0293292 Force max component initial, final = 0.280199 0.0191468 Final line search alpha, max atom move = 8.38945e-06 1.60631e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023918 | 0.023918 | 0.023918 | 0.0 | 67.59 Neigh | 0.0076585 | 0.0076585 | 0.0076585 | 0.0 | 21.64 Comm | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.002498 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38041 -455.78254 -455.78254 179.10777 -53.229411 232.17578 358.37693 -455.78254 0 38068 -455.78354 -455.78354 39.226968 19.472279 67.235493 30.973132 -455.78354 0 Loop time of 0.0487099 on 1 procs for 27 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 = -455.782544073 -455.783536998 -455.783536998 Force two-norm initial, final = 0.540156 0.0964949 Force max component initial, final = 0.440727 0.0826865 Final line search alpha, max atom move = 1.27257e-06 1.05224e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033087 | 0.033087 | 0.033087 | 0.0 | 67.93 Neigh | 0.010578 | 0.010578 | 0.010578 | 0.0 | 21.72 Comm | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003253 | | | 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: 15600 ave 15600 max 15600 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 : 38068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38068 -455.74923 -455.74923 229.79752 -36.05307 285.72249 439.72314 -455.74923 0 38097 -455.75087 -455.75087 31.676608 3.0545749 58.051994 33.923256 -455.75087 0 Loop time of 0.0521441 on 1 procs for 29 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.74922682 -455.750867582 -455.750867582 Force two-norm initial, final = 0.66147 0.0862731 Force max component initial, final = 0.540813 0.0714015 Final line search alpha, max atom move = 1.04058e-06 7.4299e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03651 | 0.03651 | 0.03651 | 0.0 | 70.02 Neigh | 0.010139 | 0.010139 | 0.010139 | 0.0 | 19.44 Comm | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003625 | | | 6.95 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 = 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 : 38097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38097 -455.71824 -455.71824 210.16566 -53.933728 251.35699 433.07372 -455.71824 0 38100 -455.71837 -455.71837 57.294293 62.029167 75.175887 34.677826 -455.71837 0 38133 -455.72008 -455.72008 51.882967 55.34416 11.675693 88.629049 -455.72008 0 Loop time of 0.0598061 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.718240848 -455.720078486 -455.720078486 Force two-norm initial, final = 0.630713 0.130162 Force max component initial, final = 0.532703 0.109005 Final line search alpha, max atom move = 5.08774e-07 5.54589e-08 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041955 | 0.041955 | 0.041955 | 0.0 | 70.15 Neigh | 0.011534 | 0.011534 | 0.011534 | 0.0 | 19.29 Comm | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004196 | | | 7.02 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: 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 = 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 : 38133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38133 -455.69277 -455.69277 204.80726 3.8721077 171.46192 439.08776 -455.69277 0 38152 -455.69361 -455.69361 30.711368 26.279279 28.189033 37.665793 -455.69361 0 Loop time of 0.0389972 on 1 procs for 19 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 = -455.692771685 -455.693611033 -455.693611033 Force two-norm initial, final = 0.588263 0.0733394 Force max component initial, final = 0.540159 0.0463277 Final line search alpha, max atom move = 2.08841e-06 9.67515e-08 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02738 | 0.02738 | 0.02738 | 0.0 | 70.21 Neigh | 0.0075316 | 0.0075316 | 0.0075316 | 0.0 | 19.31 Comm | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002725 | | | 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: 15624 ave 15624 max 15624 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 : 38152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38152 -455.67341 -455.67341 148.97345 -13.936558 146.14352 314.71337 -455.67341 0 38194 -455.67465 -455.67465 -18.603934 -6.6222445 -14.540804 -34.648755 -455.67465 0 Loop time of 0.0662079 on 1 procs for 42 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 = -455.673411165 -455.674654117 -455.674654117 Force two-norm initial, final = 0.438197 0.0617187 Force max component initial, final = 0.3872 0.0426242 Final line search alpha, max atom move = 3.71669e-06 1.58421e-07 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04678 | 0.04678 | 0.04678 | 0.0 | 70.66 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 18.81 Comm | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.09 Other | | 0.004661 | | | 7.04 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: 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 = 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 : 38194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38194 -455.66358 -455.66358 60.000829 -25.062422 55.239871 149.82504 -455.66358 0 38195 -455.66358 -455.66358 60.000829 -25.062422 55.239871 149.82504 -455.66358 0 Loop time of 0.019861 on 1 procs for 1 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 = -455.663580166 -455.663580166 -455.663580166 Force two-norm initial, final = 0.212236 0.212236 Force max component initial, final = 0.184354 0.184354 Final line search alpha, max atom move = 2.06922e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016869 | 0.016869 | 0.016869 | 0.0 | 84.93 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 3.48 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001722 | | | 8.67 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: 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 : 38195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38195 -455.66188 -455.66188 97.362627 -19.79646 74.576629 237.30771 -455.66188 0 38200 -455.662 -455.662 220.18195 114.94576 102.06932 443.53078 -455.662 0 38234 -455.66287 -455.66287 36.788881 24.092667 55.465375 30.808601 -455.66287 0 Loop time of 0.0591512 on 1 procs for 39 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 = -455.661884039 -455.662870492 -455.662870492 Force two-norm initial, final = 0.318794 0.0862152 Force max component initial, final = 0.291998 0.068256 Final line search alpha, max atom move = 9.12895e-07 6.23106e-08 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038342 | 0.038342 | 0.038342 | 0.0 | 64.82 Neigh | 0.014821 | 0.014821 | 0.014821 | 0.0 | 25.06 Comm | 0.002207 | 0.002207 | 0.002207 | 0.0 | 3.73 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 | 0.10 Other | | 0.003704 | | | 6.26 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 = 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 : 38234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38234 -455.67061 -455.67061 31.228369 53.024187 24.838222 15.822699 -455.67061 0 38235 -455.67061 -455.67061 31.228369 53.024187 24.838222 15.822699 -455.67061 0 Loop time of 0.0146179 on 1 procs for 1 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.670605833 -455.670605833 -455.670605833 Force two-norm initial, final = 0.0820223 0.0820223 Force max component initial, final = 0.0652474 0.0652474 Final line search alpha, max atom move = 1.1693e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012922 | 0.012922 | 0.012922 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001278 | | | 8.75 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: 15624 ave 15624 max 15624 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 : 38235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38235 -455.68664 -455.68664 -15.294033 99.930294 -52.378807 -93.433587 -455.68664 0 38246 -455.68698 -455.68698 4.1102473 4.19103 -4.4968609 12.636573 -455.68698 0 Loop time of 0.025141 on 1 procs for 11 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 = -455.686636072 -455.686981431 -455.686981431 Force two-norm initial, final = 0.195552 0.0259888 Force max component initial, final = 0.122966 0.0155508 Final line search alpha, max atom move = 9.81225e-06 1.52588e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018224 | 0.018224 | 0.018224 | 0.0 | 72.49 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 17.33 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.15 Other | | 0.001655 | | | 6.58 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: 15600 ave 15600 max 15600 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 : 38246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38246 -455.70996 -455.70996 -82.098177 60.683262 -123.93905 -183.03874 -455.70996 0 38256 -455.7104 -455.7104 32.946628 53.348794 55.72008 -10.228991 -455.7104 0 Loop time of 0.022444 on 1 procs for 10 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.709963404 -455.710399317 -455.710399317 Force two-norm initial, final = 0.292591 0.0992009 Force max component initial, final = 0.225228 0.0685657 Final line search alpha, max atom move = 9.14418e-07 6.26977e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01707 | 0.01707 | 0.01707 | 0.0 | 76.06 Neigh | 0.0030169 | 0.0030169 | 0.0030169 | 0.0 | 13.44 Comm | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001574 | | | 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: 15600 ave 15600 max 15600 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 : 38256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38256 -455.73796 -455.73796 -87.608365 107.84291 -97.483596 -273.18441 -455.73796 0 38268 -455.7388 -455.7388 23.643205 41.986558 83.534675 -54.591619 -455.7388 0 Loop time of 0.032299 on 1 procs for 12 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.737964867 -455.738804409 -455.738804409 Force two-norm initial, final = 0.394435 0.138066 Force max component initial, final = 0.336126 0.102786 Final line search alpha, max atom move = 3.7041e-07 3.80729e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023015 | 0.023015 | 0.023015 | 0.0 | 71.26 Neigh | 0.0058539 | 0.0058539 | 0.0058539 | 0.0 | 18.12 Comm | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002259 | | | 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: 15600 ave 15600 max 15600 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 : 38268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38268 -455.76837 -455.76837 -121.00128 87.909741 -93.994995 -356.91858 -455.76837 0 38281 -455.76947 -455.76947 2.9165465 -10.443117 19.835185 -0.64242878 -455.76947 0 Loop time of 0.036762 on 1 procs for 13 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 = -455.768372629 -455.769472902 -455.769472902 Force two-norm initial, final = 0.480005 0.0534198 Force max component initial, final = 0.439119 0.024402 Final line search alpha, max atom move = 3.12655e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029252 | 0.029252 | 0.029252 | 0.0 | 79.57 Neigh | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 8.49 Comm | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.00319 | | | 8.68 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: 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 = 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 : 38281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38281 -455.79803 -455.79803 -146.08875 33.717691 -170.34504 -301.63891 -455.79803 0 38292 -455.79908 -455.79908 32.833125 24.41017 65.83393 8.2552744 -455.79908 0 Loop time of 0.025758 on 1 procs for 11 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 = -455.798025865 -455.799080142 -455.799080142 Force two-norm initial, final = 0.440959 0.100244 Force max component initial, final = 0.371077 0.0809905 Final line search alpha, max atom move = 9.4201e-07 7.62939e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020081 | 0.020081 | 0.020081 | 0.0 | 77.96 Neigh | 0.0029185 | 0.0029185 | 0.0029185 | 0.0 | 11.33 Comm | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.001904 | | | 7.39 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 = 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 : 38292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38292 -455.82268 -455.82268 -89.447785 89.940135 -121.55575 -236.72774 -455.82268 0 38300 -455.82317 -455.82317 70.690959 297.35938 -283.31799 198.03149 -455.82317 0 38318 -455.82396 -455.82396 13.025552 9.6931792 17.48127 11.902206 -455.82396 0 Loop time of 0.0507071 on 1 procs for 26 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 = -455.822677314 -455.823964389 -455.823964389 Force two-norm initial, final = 0.357282 0.0554951 Force max component initial, final = 0.29119 0.0215038 Final line search alpha, max atom move = 3.54793e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033669 | 0.033669 | 0.033669 | 0.0 | 66.40 Neigh | 0.011685 | 0.011685 | 0.011685 | 0.0 | 23.04 Comm | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003408 | | | 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: 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 : 38318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38318 -455.83762 -455.83762 -48.019514 126.63497 -151.89763 -118.79588 -455.83762 0 38353 -455.83847 -455.83847 44.945801 28.476913 34.910921 71.449568 -455.83847 0 Loop time of 0.068491 on 1 procs for 35 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.837620832 -455.838471757 -455.838471757 Force two-norm initial, final = 0.297154 0.105142 Force max component initial, final = 0.186831 0.0878868 Final line search alpha, max atom move = 8.68093e-07 7.62939e-08 Iterations, force evaluations = 35 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042746 | 0.042746 | 0.042746 | 0.0 | 62.41 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 26.84 Comm | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004662 | | | 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: 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 = 44 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 : 38353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38353 -455.83679 -455.83679 70.021233 213.46075 -107.18788 103.79084 -455.83679 0 38357 -455.83682 -455.83682 0.79640922 6.6440103 1.9723911 -6.2271737 -455.83682 0 Loop time of 0.0186069 on 1 procs for 4 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 = -455.836790452 -455.836820509 -455.836820509 Force two-norm initial, final = 0.320737 0.0198942 Force max component initial, final = 0.262536 0.00816996 Final line search alpha, max atom move = 3.05176e-05 2.49327e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015012 | 0.015012 | 0.015012 | 0.0 | 80.68 Neigh | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 7.48 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.22 Other | | 0.001574 | | | 8.46 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38357 -455.81481 -455.81481 118.42442 235.73963 -101.2596 220.79322 -455.81481 0 38369 -455.81531 -455.81531 24.344641 17.84854 4.3673164 50.818067 -455.81531 0 Loop time of 0.0287211 on 1 procs for 12 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 = -455.814813286 -455.815306219 -455.815306219 Force two-norm initial, final = 0.425225 0.0730725 Force max component initial, final = 0.289949 0.0625017 Final line search alpha, max atom move = 1.68826e-06 1.05519e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021147 | 0.021147 | 0.021147 | 0.0 | 73.63 Neigh | 0.0043871 | 0.0043871 | 0.0043871 | 0.0 | 15.27 Comm | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.14 Other | | 0.002172 | | | 7.56 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38369 -455.7713 -455.7713 223.16872 248.92586 -55.314296 475.8946 -455.7713 0 38388 -455.77277 -455.77277 16.140871 19.471869 8.7034955 20.247247 -455.77277 0 Loop time of 0.0338962 on 1 procs for 19 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 = -455.771297472 -455.772767719 -455.772767719 Force two-norm initial, final = 0.67747 0.0427404 Force max component initial, final = 0.585363 0.0249003 Final line search alpha, max atom move = 5.77747e-06 1.43861e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023151 | 0.023151 | 0.023151 | 0.0 | 68.30 Neigh | 0.0072882 | 0.0072882 | 0.0072882 | 0.0 | 21.50 Comm | 0.001184 | 0.001184 | 0.001184 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 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 = 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 : 38388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38388 -455.70736 -455.70736 276.25859 213.72347 -12.982173 628.03447 -455.70736 0 38400 -455.71041 -455.71041 -45.002581 -70.691511 -112.86421 48.547976 -455.71041 0 38424 -455.71138 -455.71138 2.8994599 14.510611 -5.418277 -0.39395393 -455.71138 0 Loop time of 0.0532131 on 1 procs for 36 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 = -455.707359485 -455.71137525 -455.71137525 Force two-norm initial, final = 0.846106 0.029086 Force max component initial, final = 0.772599 0.0178547 Final line search alpha, max atom move = 7.62939e-06 1.3622e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034144 | 0.034144 | 0.034144 | 0.0 | 64.17 Neigh | 0.013665 | 0.013665 | 0.013665 | 0.0 | 25.68 Comm | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 3.74 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003349 | | | 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 = 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 : 38424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38424 -455.63018 -455.63018 299.7691 146.31702 8.0978282 744.89246 -455.63018 0 38471 -455.63549 -455.63549 26.677508 32.252617 21.956553 25.823353 -455.63549 0 Loop time of 0.072629 on 1 procs for 47 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 = -455.630178323 -455.635489424 -455.635489424 Force two-norm initial, final = 0.97048 0.0628665 Force max component initial, final = 0.91652 0.0396974 Final line search alpha, max atom move = 1.92189e-06 7.62939e-08 Iterations, force evaluations = 47 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04647 | 0.04647 | 0.04647 | 0.0 | 63.98 Neigh | 0.018598 | 0.018598 | 0.018598 | 0.0 | 25.61 Comm | 0.0027421 | 0.0027421 | 0.0027421 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.004756 | | | 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 = 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 : 38471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38471 -455.54449 -455.54449 339.94565 96.886559 63.43966 859.51073 -455.54449 0 38490 -455.54955 -455.54955 37.214893 38.955988 44.347926 28.340764 -455.54955 0 Loop time of 0.035795 on 1 procs for 19 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 = -455.544490304 -455.549547649 -455.549547649 Force two-norm initial, final = 1.10125 0.0936804 Force max component initial, final = 1.05775 0.054595 Final line search alpha, max atom move = 1.39745e-06 7.62939e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024201 | 0.024201 | 0.024201 | 0.0 | 67.61 Neigh | 0.007894 | 0.007894 | 0.007894 | 0.0 | 22.05 Comm | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002363 | | | 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: 15600 ave 15600 max 15600 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 : 38490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38490 -455.45162 -455.45162 357.82017 45.162667 105.12227 923.17558 -455.45162 0 38500 -455.45782 -455.45782 -12.429103 25.907088 7.5229143 -70.717312 -455.45782 0 38559 -455.46314 -455.46314 55.423345 63.434232 76.141148 26.694655 -455.46314 0 Loop time of 0.100897 on 1 procs for 69 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.451616894 -455.463143953 -455.463143953 Force two-norm initial, final = 1.19056 0.130026 Force max component initial, final = 1.13634 0.0937438 Final line search alpha, max atom move = 3.54092e-07 3.31939e-08 Iterations, force evaluations = 69 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063937 | 0.063937 | 0.063937 | 0.0 | 63.37 Neigh | 0.026124 | 0.026124 | 0.026124 | 0.0 | 25.89 Comm | 0.0039561 | 0.0039561 | 0.0039561 | 0.0 | 3.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.09 Other | | 0.006776 | | | 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: 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 = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38559 -455.37008 -455.37008 364.59818 40.422301 150.76525 902.607 -455.37008 0 38584 -455.37561 -455.37561 19.001292 20.821379 5.4896122 30.692886 -455.37561 0 Loop time of 0.045881 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 = -455.370081355 -455.375613732 -455.375613732 Force two-norm initial, final = 1.16158 0.06219 Force max component initial, final = 1.11129 0.0377783 Final line search alpha, max atom move = 2.01952e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029918 | 0.029918 | 0.029918 | 0.0 | 65.21 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 24.13 Comm | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003093 | | | 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: 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 = 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 : 38584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38584 -455.28736 -455.28736 325.98549 1.003579 85.939692 891.01319 -455.28736 0 38600 -455.29321 -455.29321 -58.570098 -66.550088 -80.093743 -29.066464 -455.29321 0 38654 -455.2966 -455.2966 23.329529 7.8467638 38.987043 23.154781 -455.2966 0 Loop time of 0.083715 on 1 procs for 70 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.28735812 -455.296596012 -455.296596012 Force two-norm initial, final = 1.13569 0.0630097 Force max component initial, final = 1.09731 0.0480278 Final line search alpha, max atom move = 2.64027e-06 1.26806e-07 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059828 | 0.059828 | 0.059828 | 0.0 | 71.47 Neigh | 0.015027 | 0.015027 | 0.015027 | 0.0 | 17.95 Comm | 0.0029073 | 0.0029073 | 0.0029073 | 0.0 | 3.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.12 Other | | 0.005832 | | | 6.97 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: 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 = 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 : 38654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38654 -455.28725 -455.28725 69.039185 24.5614 49.143049 133.41311 -455.28725 0 38655 -455.28725 -455.28725 69.039185 24.5614 49.143049 133.41311 -455.28725 0 Loop time of 0.013871 on 1 procs for 1 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 = -455.287254019 -455.287254019 -455.287254019 Force two-norm initial, final = 0.183992 0.183992 Force max component initial, final = 0.164345 0.164345 Final line search alpha, max atom move = 2.32116e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01168 | 0.01168 | 0.01168 | 0.0 | 84.21 Neigh | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 4.91 Comm | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.12 Other | | 0.001086 | | | 7.83 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38655 -455.20932 -455.20932 373.99725 36.421699 129.05426 956.5158 -455.20932 0 38700 -455.21736 -455.21736 138.67701 36.34269 336.06156 43.626771 -455.21736 0 38727 -455.21784 -455.21784 12.824712 -1.1433285 24.631293 14.986171 -455.21784 0 Loop time of 0.108493 on 1 procs for 72 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 = -455.20932412 -455.217842774 -455.217842774 Force two-norm initial, final = 1.22691 0.0413661 Force max component initial, final = 1.17828 0.0303526 Final line search alpha, max atom move = 5.02717e-06 1.52588e-07 Iterations, force evaluations = 72 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068482 | 0.068482 | 0.068482 | 0.0 | 63.12 Neigh | 0.029059 | 0.029059 | 0.029059 | 0.0 | 26.78 Comm | 0.0041518 | 0.0041518 | 0.0041518 | 0.0 | 3.83 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.09 Other | | 0.006692 | | | 6.17 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: 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 = 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 : 38727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38727 -455.15588 -455.15588 289.39879 32.740068 98.614391 736.8419 -455.15588 0 38759 -455.15997 -455.15997 -4.2248546 -7.9883427 -35.157025 30.470804 -455.15997 0 Loop time of 0.0650611 on 1 procs for 32 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 = -455.155883706 -455.159970945 -455.159970945 Force two-norm initial, final = 0.945204 0.0680058 Force max component initial, final = 0.907966 0.0433332 Final line search alpha, max atom move = 1.76064e-06 7.62939e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042692 | 0.042692 | 0.042692 | 0.0 | 65.62 Neigh | 0.015522 | 0.015522 | 0.015522 | 0.0 | 23.86 Comm | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.13 Other | | 0.004406 | | | 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: 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 = 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 : 38759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38759 -455.11136 -455.11136 232.85187 22.584839 30.27825 645.69252 -455.11136 0 38800 -455.11611 -455.11611 12.771926 -21.998995 -9.738524 70.053296 -455.11611 0 38818 -455.11641 -455.11641 37.119784 47.13828 36.80089 27.420183 -455.11641 0 Loop time of 0.086689 on 1 procs for 59 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 = -455.111355929 -455.116413213 -455.116413213 Force two-norm initial, final = 0.823527 0.0918031 Force max component initial, final = 0.795853 0.0581191 Final line search alpha, max atom move = 1.31272e-06 7.62939e-08 Iterations, force evaluations = 59 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057557 | 0.057557 | 0.057557 | 0.0 | 66.39 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 23.43 Comm | 0.0031109 | 0.0031109 | 0.0031109 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.11 Other | | 0.005596 | | | 6.46 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 = 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 : 38818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38818 -455.08206 -455.08206 217.62139 64.661676 87.04263 501.15987 -455.08206 0 38900 -455.08484 -455.08484 36.92175 54.649607 -7.2525458 63.368188 -455.08484 0 38905 -455.08487 -455.08487 18.769119 7.9737119 9.5603415 38.773304 -455.08487 0 Loop time of 0.132627 on 1 procs for 87 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 = -455.082058573 -455.084871205 -455.084871205 Force two-norm initial, final = 0.6455 0.0515471 Force max component initial, final = 0.61784 0.0477976 Final line search alpha, max atom move = 3.82348e-06 1.82753e-07 Iterations, force evaluations = 87 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076033 | 0.076033 | 0.076033 | 0.0 | 57.33 Neigh | 0.043553 | 0.043553 | 0.043553 | 0.0 | 32.84 Comm | 0.0052583 | 0.0052583 | 0.0052583 | 0.0 | 3.96 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.08 Other | | 0.007655 | | | 5.77 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: 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 = 107 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38905 -455.06199 -455.06199 145.95446 16.115424 45.35646 376.39149 -455.06199 0 38936 -455.06287 -455.06287 4.9699838 -0.4005789 3.3654685 11.945062 -455.06287 0 Loop time of 0.051362 on 1 procs for 31 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 = -455.061987273 -455.062874464 -455.062874464 Force two-norm initial, final = 0.478626 0.0221538 Force max component initial, final = 0.464108 0.0147273 Final line search alpha, max atom move = 2.07218e-05 3.05176e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03421 | 0.03421 | 0.03421 | 0.0 | 66.61 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 23.20 Comm | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003357 | | | 6.54 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: 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 = 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 : 38936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38936 -455.04932 -455.04932 82.015267 2.1834334 23.396208 220.46616 -455.04932 0 39000 -455.0502 -455.0502 11.488644 -11.466582 14.35256 31.579956 -455.0502 0 39005 -455.05022 -455.05022 39.152963 50.835873 24.84654 41.776475 -455.05022 0 Loop time of 0.109573 on 1 procs for 69 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 = -455.049322777 -455.050216557 -455.050216557 Force two-norm initial, final = 0.281796 0.0872498 Force max component initial, final = 0.27188 0.0626984 Final line search alpha, max atom move = 1.47853e-06 9.27018e-08 Iterations, force evaluations = 69 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069311 | 0.069311 | 0.069311 | 0.0 | 63.26 Neigh | 0.028907 | 0.028907 | 0.028907 | 0.0 | 26.38 Comm | 0.0041082 | 0.0041082 | 0.0041082 | 0.0 | 3.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.09 Other | | 0.007134 | | | 6.51 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 = 68 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 : 39005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39005 -455.04496 -455.04496 69.790698 52.696196 31.233993 125.4419 -455.04496 0 39006 -455.04496 -455.04496 69.790698 52.696196 31.233993 125.4419 -455.04496 0 Loop time of 0.0136611 on 1 procs for 1 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 = -455.044961158 -455.044961158 -455.044961158 Force two-norm initial, final = 0.174362 0.174362 Force max component initial, final = 0.154705 0.154705 Final line search alpha, max atom move = 2.46579e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011518 | 0.011518 | 0.011518 | 0.0 | 84.32 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 5.10 Comm | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.13 Other | | 0.001037 | | | 7.59 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: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39006 -455.04712 -455.04712 57.51242 56.461418 24.693507 91.382334 -455.04712 0 39008 -455.04712 -455.04712 25.923753 25.176368 -4.1627145 56.757607 -455.04712 0 Loop time of 0.0172021 on 1 procs for 2 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 = -455.047118859 -455.047119208 -455.047119208 Force two-norm initial, final = 0.137241 0.0790628 Force max component initial, final = 0.1127 0.0699985 Final line search alpha, max atom move = 1.08994e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013912 | 0.013912 | 0.013912 | 0.0 | 80.87 Neigh | 0.001477 | 0.001477 | 0.001477 | 0.0 | 8.59 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001278 | | | 7.43 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39008 -455.05666 -455.05666 -29.310075 29.358455 -23.801027 -93.487652 -455.05666 0 39018 -455.05673 -455.05673 6.2599971 -6.4030057 15.005888 10.177109 -455.05673 0 Loop time of 0.025655 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 = -455.056660513 -455.056726501 -455.056726501 Force two-norm initial, final = 0.127314 0.0263534 Force max component initial, final = 0.115298 0.0185068 Final line search alpha, max atom move = 8.34107e-06 1.54367e-07 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018744 | 0.018744 | 0.018744 | 0.0 | 73.06 Neigh | 0.0044138 | 0.0044138 | 0.0044138 | 0.0 | 17.20 Comm | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001612 | | | 6.28 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: 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 : 39018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39018 -455.07389 -455.07389 -92.903539 -5.8644426 -18.245342 -254.60083 -455.07389 0 39033 -455.07441 -455.07441 -22.427066 -28.577665 -7.996656 -30.706876 -455.07441 0 Loop time of 0.0338352 on 1 procs for 15 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 = -455.073891608 -455.074413396 -455.074413396 Force two-norm initial, final = 0.323829 0.055637 Force max component initial, final = 0.313989 0.0378726 Final line search alpha, max atom move = 4.20635e-06 1.59305e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024763 | 0.024763 | 0.024763 | 0.0 | 73.19 Neigh | 0.0054667 | 0.0054667 | 0.0054667 | 0.0 | 16.16 Comm | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002384 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39033 -455.10002 -455.10002 -169.13274 -38.969654 -56.48841 -411.94017 -455.10002 0 39052 -455.1012 -455.1012 8.3459439 -3.9940026 33.555225 -4.5233905 -455.1012 0 Loop time of 0.0353839 on 1 procs for 19 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 = -455.100020202 -455.101195208 -455.101195208 Force two-norm initial, final = 0.527213 0.0552599 Force max component initial, final = 0.507989 0.0413721 Final line search alpha, max atom move = 3.68819e-06 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02458 | 0.02458 | 0.02458 | 0.0 | 69.47 Neigh | 0.0073597 | 0.0073597 | 0.0073597 | 0.0 | 20.80 Comm | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002159 | | | 6.10 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 = 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 : 39052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39052 -455.13607 -455.13607 -185.95464 -31.596069 -28.685378 -497.58247 -455.13607 0 39092 -455.13922 -455.13922 8.329713 5.8012284 9.5725377 9.6153729 -455.13922 0 Loop time of 0.0663559 on 1 procs for 40 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 = -455.13606692 -455.139218972 -455.139218972 Force two-norm initial, final = 0.633668 0.03615 Force max component initial, final = 0.6135 0.0118568 Final line search alpha, max atom move = 6.43461e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04534 | 0.04534 | 0.04534 | 0.0 | 68.33 Neigh | 0.01417 | 0.01417 | 0.01417 | 0.0 | 21.35 Comm | 0.002418 | 0.002418 | 0.002418 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.10 Other | | 0.004363 | | | 6.58 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: 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 = 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 : 39092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39092 -455.18554 -455.18554 -234.66646 -39.83675 -65.703986 -598.45863 -455.18554 0 39100 -455.18747 -455.18747 27.754485 79.168853 85.879032 -81.78443 -455.18747 0 39157 -455.18987 -455.18987 -16.727102 -20.239054 -7.0780042 -22.864248 -455.18987 0 Loop time of 0.095741 on 1 procs for 65 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 = -455.185536381 -455.189870035 -455.189870035 Force two-norm initial, final = 0.763081 0.0445406 Force max component initial, final = 0.737721 0.0281891 Final line search alpha, max atom move = 5.6609e-06 1.59576e-07 Iterations, force evaluations = 65 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066747 | 0.066747 | 0.066747 | 0.0 | 69.72 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 19.67 Comm | 0.0033665 | 0.0033665 | 0.0033665 | 0.0 | 3.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.08 Other | | 0.0067 | | | 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: 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 = 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 : 39157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39157 -455.24802 -455.24802 -292.0784 -65.373425 -88.5865 -722.27528 -455.24802 0 39197 -455.25255 -455.25255 6.8737035 8.4050853 31.642619 -19.426593 -455.25255 0 Loop time of 0.06162 on 1 procs for 40 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 = -455.248018052 -455.252552278 -455.252552278 Force two-norm initial, final = 0.927284 0.0536896 Force max component initial, final = 0.890142 0.038985 Final line search alpha, max atom move = 2.39331e-06 9.33031e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041695 | 0.041695 | 0.041695 | 0.0 | 67.66 Neigh | 0.013868 | 0.013868 | 0.013868 | 0.0 | 22.51 Comm | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.08 Other | | 0.003849 | | | 6.25 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: 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 : 39197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39197 -455.321 -455.321 -284.09253 -15.854928 -53.022794 -783.39986 -455.321 0 39200 -455.32142 -455.32142 103.2221 32.410211 31.850593 245.4055 -455.32142 0 39223 -455.32602 -455.32602 25.369314 20.571556 40.456783 15.079605 -455.32602 0 Loop time of 0.0420711 on 1 procs for 26 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 = -455.321001887 -455.326023194 -455.326023194 Force two-norm initial, final = 0.994455 0.0803709 Force max component initial, final = 0.965194 0.0498282 Final line search alpha, max atom move = 1.53114e-06 7.62939e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030756 | 0.030756 | 0.030756 | 0.0 | 73.11 Neigh | 0.0072076 | 0.0072076 | 0.0072076 | 0.0 | 17.13 Comm | 0.001394 | 0.001394 | 0.001394 | 0.0 | 3.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002662 | | | 6.33 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: 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 = 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 : 39223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39223 -455.39975 -455.39975 -267.37443 12.900219 -43.593951 -771.42955 -455.39975 0 39300 -455.41115 -455.41115 -23.759898 -46.592201 -32.594508 7.9070151 -455.41115 0 39340 -455.41173 -455.41173 7.4355564 9.7340082 0.87839994 11.694261 -455.41173 0 Loop time of 0.151456 on 1 procs for 117 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 = -455.399750951 -455.411726767 -455.411726767 Force two-norm initial, final = 0.993329 0.0235205 Force max component initial, final = 0.950186 0.0144084 Final line search alpha, max atom move = 1.52588e-05 2.19855e-07 Iterations, force evaluations = 117 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10112 | 0.10112 | 0.10112 | 0.0 | 66.77 Neigh | 0.035069 | 0.035069 | 0.035069 | 0.0 | 23.15 Comm | 0.0053847 | 0.0053847 | 0.0053847 | 0.0 | 3.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.10 Other | | 0.00971 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39340 -455.49241 -455.49241 -302.13179 -6.7459201 -78.164787 -821.48465 -455.49241 0 39378 -455.4994 -455.4994 11.123536 33.311128 -27.313594 27.373074 -455.4994 0 Loop time of 0.0711298 on 1 procs for 38 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 = -455.492408965 -455.499399995 -455.499399995 Force two-norm initial, final = 1.05095 0.0711114 Force max component initial, final = 1.01154 0.040994 Final line search alpha, max atom move = 1.49541e-06 6.1303e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046443 | 0.046443 | 0.046443 | 0.0 | 65.29 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 24.66 Comm | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.004572 | | | 6.43 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 = 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 : 39378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39378 -455.57977 -455.57977 -307.73551 -27.129022 -93.738005 -802.3395 -455.57977 0 39400 -455.58583 -455.58583 -268.03417 -349.021 -156.99095 -298.09055 -455.58583 0 39445 -455.58801 -455.58801 48.187521 30.689691 43.16186 70.711012 -455.58801 0 Loop time of 0.0898142 on 1 procs for 67 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 = -455.579770347 -455.588014032 -455.588014032 Force two-norm initial, final = 1.0332 0.116723 Force max component initial, final = 0.987688 0.0870762 Final line search alpha, max atom move = 6.37522e-07 5.5513e-08 Iterations, force evaluations = 67 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059726 | 0.059726 | 0.059726 | 0.0 | 66.50 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 23.93 Comm | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 3.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.10 Other | | 0.00533 | | | 5.93 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: 15624 ave 15624 max 15624 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 = 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 : 39445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39445 -455.66625 -455.66625 -277.28548 -91.965049 0.28795158 -740.17934 -455.66625 0 39500 -455.6719 -455.6719 -15.156334 -61.116501 25.933883 -10.286384 -455.6719 0 39510 -455.67217 -455.67217 30.969769 30.28007 10.824559 51.804679 -455.67217 0 Loop time of 0.0817041 on 1 procs for 65 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 = -455.666253386 -455.672168756 -455.672168756 Force two-norm initial, final = 0.949493 0.0796931 Force max component initial, final = 0.910891 0.0637774 Final line search alpha, max atom move = 1.98476e-06 1.26583e-07 Iterations, force evaluations = 65 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060465 | 0.060465 | 0.060465 | 0.0 | 74.00 Neigh | 0.012932 | 0.012932 | 0.012932 | 0.0 | 15.83 Comm | 0.002599 | 0.002599 | 0.002599 | 0.0 | 3.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.09 Other | | 0.005619 | | | 6.88 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: 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 : 39510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39510 -455.73972 -455.73972 -275.51772 -157.7046 -1.281411 -667.56715 -455.73972 0 39569 -455.74578 -455.74578 13.24528 13.113949 -1.4090544 28.030947 -455.74578 0 Loop time of 0.097224 on 1 procs for 59 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 = -455.739722565 -455.745780411 -455.745780411 Force two-norm initial, final = 0.878146 0.0457193 Force max component initial, final = 0.821336 0.034499 Final line search alpha, max atom move = 4.5393e-06 1.56601e-07 Iterations, force evaluations = 59 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066557 | 0.066557 | 0.066557 | 0.0 | 68.46 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 21.14 Comm | 0.0033395 | 0.0033395 | 0.0033395 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.08 Other | | 0.006687 | | | 6.88 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: 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 = 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 : 39569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39569 -455.79955 -455.79955 -255.38648 -230.7451 26.844494 -562.25883 -455.79955 0 39600 -455.80262 -455.80262 -28.258672 -31.089598 -25.808227 -27.878189 -455.80262 0 39643 -455.80445 -455.80445 47.020702 57.024342 -17.715158 101.75292 -455.80445 0 Loop time of 0.107976 on 1 procs for 74 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.799553135 -455.804449769 -455.804449769 Force two-norm initial, final = 0.772012 0.146395 Force max component initial, final = 0.69162 0.125201 Final line search alpha, max atom move = 3.04687e-07 3.8147e-08 Iterations, force evaluations = 74 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071346 | 0.071346 | 0.071346 | 0.0 | 66.08 Neigh | 0.0259 | 0.0259 | 0.0259 | 0.0 | 23.99 Comm | 0.0038259 | 0.0038259 | 0.0038259 | 0.0 | 3.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.09 Other | | 0.006788 | | | 6.29 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 39643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39643 -455.8407 -455.8407 -154.61338 -213.65552 61.906907 -312.09154 -455.8407 0 39668 -455.84189 -455.84189 3.4578706 -9.4699725 5.9134127 13.930171 -455.84189 0 Loop time of 0.0501719 on 1 procs for 25 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 = -455.840698397 -455.841892114 -455.841892114 Force two-norm initial, final = 0.488055 0.0293592 Force max component initial, final = 0.383815 0.0171338 Final line search alpha, max atom move = 8.90566e-06 1.52588e-07 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034108 | 0.034108 | 0.034108 | 0.0 | 67.98 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 21.75 Comm | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003311 | | | 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 = 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 : 39668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39668 -455.85705 -455.85705 -97.200162 -254.378 139.46058 -176.68306 -455.85705 0 39673 -455.85715 -455.85715 57.547377 61.581562 56.759689 54.300881 -455.85715 0 Loop time of 0.024684 on 1 procs for 5 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 = -455.857050087 -455.857147641 -455.857147641 Force two-norm initial, final = 0.421554 0.134771 Force max component initial, final = 0.312806 0.0757409 Final line search alpha, max atom move = 3.30713e-07 2.50485e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020666 | 0.020666 | 0.020666 | 0.0 | 83.72 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 4.39 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002186 | | | 8.86 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 : 39673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39673 -455.85311 -455.85311 68.883687 -113.53907 235.75726 84.432869 -455.85311 0 39684 -455.85333 -455.85333 21.635572 24.696789 14.27756 25.932368 -455.85333 0 Loop time of 0.023968 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.853107603 -455.85333432 -455.85333432 Force two-norm initial, final = 0.34109 0.0544002 Force max component initial, final = 0.289882 0.031886 Final line search alpha, max atom move = 2.18674e-06 6.97265e-08 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018669 | 0.018669 | 0.018669 | 0.0 | 77.89 Neigh | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 11.77 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001695 | | | 7.07 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 : 39684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39684 -455.83433 -455.83433 131.81399 -83.442129 235.74178 243.14232 -455.83433 0 39696 -455.83475 -455.83475 129.85626 80.497124 168.20686 140.86478 -455.83475 0 Loop time of 0.0318761 on 1 procs for 12 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 = -455.834328432 -455.83474763 -455.83474763 Force two-norm initial, final = 0.436666 0.287909 Force max component initial, final = 0.29897 0.206807 Final line search alpha, max atom move = 7.31284e-08 1.51235e-08 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022972 | 0.022972 | 0.022972 | 0.0 | 72.07 Neigh | 0.0058017 | 0.0058017 | 0.0058017 | 0.0 | 18.20 Comm | 0.0010543 | 0.0010543 | 0.0010543 | 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 | | 0.002026 | | | 6.35 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: 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 : 39696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39696 -455.80638 -455.80638 301.96963 15.672125 406.99181 483.24497 -455.80638 0 39700 -455.80654 -455.80654 -52.767054 -111.68426 -152.85974 106.24284 -455.80654 0 39711 -455.80737 -455.80737 32.665228 -3.7633919 50.244663 51.514413 -455.80737 0 Loop time of 0.035742 on 1 procs for 15 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 = -455.80637609 -455.807366387 -455.807366387 Force two-norm initial, final = 0.784926 0.0912288 Force max component initial, final = 0.594204 0.0633381 Final line search alpha, max atom move = 9.74217e-07 6.1705e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025638 | 0.025638 | 0.025638 | 0.0 | 71.73 Neigh | 0.0062008 | 0.0062008 | 0.0062008 | 0.0 | 17.35 Comm | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 3.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002674 | | | 7.48 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: 15600 ave 15600 max 15600 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 : 39711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39711 -455.77507 -455.77507 224.53506 -59.120149 283.31985 449.40547 -455.77507 0 39737 -455.77663 -455.77663 14.144268 6.0108202 1.7468998 34.675084 -455.77663 0 Loop time of 0.0422201 on 1 procs for 26 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 = -455.775070242 -455.776632289 -455.776632289 Force two-norm initial, final = 0.67119 0.0527969 Force max component initial, final = 0.552686 0.0426381 Final line search alpha, max atom move = 3.63306e-06 1.54907e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031077 | 0.031077 | 0.031077 | 0.0 | 73.61 Neigh | 0.0067468 | 0.0067468 | 0.0067468 | 0.0 | 15.98 Comm | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.002981 | | | 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 = 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 : 39737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39737 -455.74565 -455.74565 195.67761 -49.576336 209.14691 427.46225 -455.74565 0 39761 -455.74686 -455.74686 -25.236248 -17.461337 -29.361494 -28.885914 -455.74686 0 Loop time of 0.041435 on 1 procs for 24 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 = -455.745646404 -455.746859602 -455.746859602 Force two-norm initial, final = 0.5977 0.0600488 Force max component initial, final = 0.525769 0.0361169 Final line search alpha, max atom move = 3.95005e-06 1.42664e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031523 | 0.031523 | 0.031523 | 0.0 | 76.08 Neigh | 0.0054798 | 0.0054798 | 0.0054798 | 0.0 | 13.23 Comm | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003097 | | | 7.48 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 39761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39761 -455.72036 -455.72036 128.56966 -71.454343 139.83362 317.3297 -455.72036 0 39780 -455.72132 -455.72132 11.323124 -4.2203896 2.873149 35.316613 -455.72132 0 Loop time of 0.0406749 on 1 procs for 19 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 = -455.720362051 -455.721322589 -455.721322589 Force two-norm initial, final = 0.446012 0.0535 Force max component initial, final = 0.390364 0.0434393 Final line search alpha, max atom move = 2.18522e-06 9.49244e-08 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029719 | 0.029719 | 0.029719 | 0.0 | 73.06 Neigh | 0.0064349 | 0.0064349 | 0.0064349 | 0.0 | 15.82 Comm | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.003117 | | | 7.66 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 = 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 : 39780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39780 -455.70178 -455.70178 130.40175 -45.659887 126.72644 310.13871 -455.70178 0 39800 -455.70266 -455.70266 10.442878 -20.789869 34.612683 17.505819 -455.70266 0 Loop time of 0.047411 on 1 procs for 20 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 = -455.70177875 -455.702663258 -455.702663258 Force two-norm initial, final = 0.425846 0.06272 Force max component initial, final = 0.381548 0.042587 Final line search alpha, max atom move = 1.79149e-06 7.62939e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032842 | 0.032842 | 0.032842 | 0.0 | 69.27 Neigh | 0.0095911 | 0.0095911 | 0.0095911 | 0.0 | 20.23 Comm | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.003294 | | | 6.95 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: 15624 ave 15624 max 15624 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 : 39800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39800 -455.69193 -455.69193 89.315085 -40.669093 106.24871 202.36564 -455.69193 0 39827 -455.69272 -455.69272 12.278255 12.883627 31.2827 -7.3315623 -455.69272 0 Loop time of 0.049535 on 1 procs for 27 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 = -455.691930875 -455.692718794 -455.692718794 Force two-norm initial, final = 0.291967 0.0530957 Force max component initial, final = 0.24898 0.0384909 Final line search alpha, max atom move = 3.96426e-06 1.52588e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032314 | 0.032314 | 0.032314 | 0.0 | 65.23 Neigh | 0.012085 | 0.012085 | 0.012085 | 0.0 | 24.40 Comm | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003225 | | | 6.51 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 = 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 : 39827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39827 -455.69147 -455.69147 48.781459 19.330472 49.033321 77.980584 -455.69147 0 39829 -455.69147 -455.69147 37.304434 8.9191607 37.65196 65.34218 -455.69147 0 Loop time of 0.017833 on 1 procs for 2 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 = -455.691472656 -455.691473163 -455.691473163 Force two-norm initial, final = 0.120595 0.0993049 Force max component initial, final = 0.0959486 0.0803983 Final line search alpha, max atom move = 9.48949e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014309 | 0.014309 | 0.014309 | 0.0 | 80.24 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 8.68 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001419 | | | 7.95 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39829 -455.69937 -455.69937 31.834083 39.970213 2.5200343 53.012 -455.69937 0 39831 -455.69937 -455.69937 26.353031 34.370212 -2.2390144 46.927894 -455.69937 0 Loop time of 0.0158579 on 1 procs for 2 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 = -455.699374453 -455.699374678 -455.699374678 Force two-norm initial, final = 0.0920695 0.0832037 Force max component initial, final = 0.0652273 0.0577413 Final line search alpha, max atom move = 1.32131e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01259 | 0.01259 | 0.01259 | 0.0 | 79.39 Neigh | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 9.16 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001318 | | | 8.31 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: 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 : 39831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39831 -455.71546 -455.71546 -21.068894 84.390442 -87.871855 -59.725268 -455.71546 0 39841 -455.71577 -455.71577 14.057752 9.0870088 8.3225729 24.763675 -455.71577 0 Loop time of 0.0275249 on 1 procs for 10 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 = -455.715462252 -455.715773408 -455.715773408 Force two-norm initial, final = 0.18397 0.0449465 Force max component initial, final = 0.10812 0.030471 Final line search alpha, max atom move = 5.19518e-06 1.58302e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02088 | 0.02088 | 0.02088 | 0.0 | 75.86 Neigh | 0.0035722 | 0.0035722 | 0.0035722 | 0.0 | 12.98 Comm | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002145 | | | 7.79 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: 15600 ave 15600 max 15600 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 : 39841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39841 -455.73838 -455.73838 -73.459685 67.864901 -122.37112 -165.87284 -455.73838 0 39861 -455.73898 -455.73898 34.845757 28.088989 46.745376 29.702907 -455.73898 0 Loop time of 0.043992 on 1 procs for 20 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.738381411 -455.738977179 -455.738977179 Force two-norm initial, final = 0.282841 0.0781514 Force max component initial, final = 0.204089 0.057517 Final line search alpha, max atom move = 1.32646e-06 7.62939e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030928 | 0.030928 | 0.030928 | 0.0 | 70.30 Neigh | 0.0083232 | 0.0083232 | 0.0083232 | 0.0 | 18.92 Comm | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003103 | | | 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: 15600 ave 15600 max 15600 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 : 39861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39861 -455.7659 -455.7659 -88.00459 84.618497 -121.66462 -226.96765 -455.7659 0 39873 -455.76654 -455.76654 19.111505 31.674652 70.54766 -44.887798 -455.76654 0 Loop time of 0.032542 on 1 procs for 12 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 = -455.765898037 -455.766543055 -455.766543055 Force two-norm initial, final = 0.347268 0.113494 Force max component initial, final = 0.27924 0.0868011 Final line search alpha, max atom move = 9.09368e-07 7.89342e-08 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023495 | 0.023495 | 0.023495 | 0.0 | 72.20 Neigh | 0.0054097 | 0.0054097 | 0.0054097 | 0.0 | 16.62 Comm | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002487 | | | 7.64 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 = 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 : 39873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39873 -455.79468 -455.79468 -127.58859 77.600964 -123.4711 -336.89563 -455.79468 0 39886 -455.79566 -455.79566 16.935728 -23.93991 56.667806 18.079289 -455.79566 0 Loop time of 0.0245719 on 1 procs for 13 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 = -455.794680387 -455.795662127 -455.795662127 Force two-norm initial, final = 0.464937 0.0873266 Force max component initial, final = 0.414455 0.0697139 Final line search alpha, max atom move = 1.09439e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020606 | 0.020606 | 0.020606 | 0.0 | 83.86 Neigh | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 5.94 Comm | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001745 | | | 7.10 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39886 -455.82183 -455.82183 -131.88064 19.187546 -148.8723 -265.95717 -455.82183 0 39900 -455.82283 -455.82283 81.902767 165.5234 18.140848 62.044057 -455.82283 0 Loop time of 0.0309238 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 = -455.821829026 -455.822828523 -455.822828523 Force two-norm initial, final = 0.390683 0.222674 Force max component initial, final = 0.327154 0.203582 Final line search alpha, max atom move = 1.46815e-07 2.98888e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024876 | 0.024876 | 0.024876 | 0.0 | 80.44 Neigh | 0.0028739 | 0.0028739 | 0.0028739 | 0.0 | 9.29 Comm | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002178 | | | 7.04 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 = 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 : 39900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39900 -455.84315 -455.84315 -35.360115 233.63345 -182.22206 -157.49174 -455.84315 0 39918 -455.84415 -455.84415 33.403079 27.441842 33.893872 38.873524 -455.84415 0 Loop time of 0.0370181 on 1 procs for 18 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 = -455.843147277 -455.844145076 -455.844145076 Force two-norm initial, final = 0.42038 0.0796453 Force max component initial, final = 0.287354 0.0478169 Final line search alpha, max atom move = 1.73348e-06 8.28896e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03036 | 0.03036 | 0.03036 | 0.0 | 82.01 Neigh | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 6.29 Comm | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.003186 | | | 8.61 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39918 -455.85361 -455.85361 -13.334714 156.79813 -142.02812 -54.774159 -455.85361 0 39921 -455.85366 -455.85366 31.477974 31.757775 22.1339 40.542248 -455.85366 0 Loop time of 0.0175071 on 1 procs for 3 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 = -455.853609141 -455.853657801 -455.853657801 Force two-norm initial, final = 0.275747 0.0920511 Force max component initial, final = 0.192843 0.0498641 Final line search alpha, max atom move = 7.65018e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014884 | 0.014884 | 0.014884 | 0.0 | 85.02 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 3.97 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001407 | | | 8.03 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 : 39921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39921 -455.84697 -455.84697 79.9542 231.29618 -112.75919 121.3256 -455.84697 0 39935 -455.84712 -455.84712 78.361616 73.157783 91.951716 69.975348 -455.84712 0 Loop time of 0.03231 on 1 procs for 14 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 = -455.846974028 -455.847115091 -455.847115091 Force two-norm initial, final = 0.351836 0.169034 Force max component initial, final = 0.284459 0.113121 Final line search alpha, max atom move = 2.68703e-07 3.0396e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022332 | 0.022332 | 0.022332 | 0.0 | 69.12 Neigh | 0.0065482 | 0.0065482 | 0.0065482 | 0.0 | 20.27 Comm | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002167 | | | 6.71 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: 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 = 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 : 39935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39935 -455.81951 -455.81951 224.02752 322.36579 -2.8560123 352.57279 -455.81951 0 39952 -455.82024 -455.82024 27.94712 34.004511 -4.8737777 54.710626 -455.82024 0 Loop time of 0.0308652 on 1 procs for 17 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 = -455.819514566 -455.820239428 -455.820239428 Force two-norm initial, final = 0.596633 0.0803226 Force max component initial, final = 0.43361 0.0672841 Final line search alpha, max atom move = 1.13391e-06 7.62939e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022019 | 0.022019 | 0.022019 | 0.0 | 71.34 Neigh | 0.0057251 | 0.0057251 | 0.0057251 | 0.0 | 18.55 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002041 | | | 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: 15624 ave 15624 max 15624 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 : 39952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39952 -455.77025 -455.77025 254.44521 280.85635 -55.911209 538.39048 -455.77025 0 39972 -455.77241 -455.77241 14.29484 24.432151 15.924203 2.5281653 -455.77241 0 Loop time of 0.0335631 on 1 procs for 20 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 = -455.770245873 -455.772412222 -455.772412222 Force two-norm initial, final = 0.77064 0.0435043 Force max component initial, final = 0.662217 0.0300532 Final line search alpha, max atom move = 5.07727e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023704 | 0.023704 | 0.023704 | 0.0 | 70.63 Neigh | 0.006424 | 0.006424 | 0.006424 | 0.0 | 19.14 Comm | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002211 | | | 6.59 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: 15624 ave 15624 max 15624 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 : 39972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39972 -455.70186 -455.70186 298.61842 227.18211 5.1369931 663.53615 -455.70186 0 39993 -455.70599 -455.70599 16.168855 -9.5992536 7.343547 50.762272 -455.70599 0 Loop time of 0.0459859 on 1 procs for 21 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 = -455.701858025 -455.705991169 -455.705991169 Force two-norm initial, final = 0.895412 0.083125 Force max component initial, final = 0.816267 0.0624341 Final line search alpha, max atom move = 1.22199e-06 7.62939e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030814 | 0.030814 | 0.030814 | 0.0 | 67.01 Neigh | 0.010194 | 0.010194 | 0.010194 | 0.0 | 22.17 Comm | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003262 | | | 7.09 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 = 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 : 39993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39993 -455.61867 -455.61867 335.08363 125.30377 27.827446 852.11966 -455.61867 0 40000 -455.6236 -455.6236 -454.3341 -849.00971 -865.68685 351.69425 -455.6236 0 40033 -455.62703 -455.62703 34.684107 35.078656 42.330433 26.643231 -455.62703 0 Loop time of 0.0723279 on 1 procs for 40 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.618670943 -455.627027903 -455.627027903 Force two-norm initial, final = 1.10588 0.079989 Force max component initial, final = 1.04845 0.0521002 Final line search alpha, max atom move = 1.46437e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045133 | 0.045133 | 0.045133 | 0.0 | 62.40 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 27.07 Comm | 0.0027602 | 0.0027602 | 0.0027602 | 0.0 | 3.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.09 Other | | 0.004773 | | | 6.60 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: 15624 ave 15624 max 15624 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 = 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 : 40033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40033 -455.53253 -455.53253 364.19693 101.24281 92.081399 899.26658 -455.53253 0 40084 -455.54019 -455.54019 35.268397 -2.7241643 47.922623 60.606734 -455.54019 0 Loop time of 0.0774131 on 1 procs for 51 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 = -455.532529293 -455.540187356 -455.540187356 Force two-norm initial, final = 1.15818 0.100201 Force max component initial, final = 1.10669 0.0745646 Final line search alpha, max atom move = 1.07892e-06 8.04492e-08 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048426 | 0.048426 | 0.048426 | 0.0 | 62.56 Neigh | 0.021162 | 0.021162 | 0.021162 | 0.0 | 27.34 Comm | 0.0029805 | 0.0029805 | 0.0029805 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.004786 | | | 6.18 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 = 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 : 40084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40084 -455.44204 -455.44204 364.44877 6.1265741 115.34944 971.87029 -455.44204 0 40100 -455.44899 -455.44899 -25.600734 -33.768147 1.6870773 -44.721131 -455.44899 0 40135 -455.4507 -455.4507 34.101967 38.988497 26.892919 36.424484 -455.4507 0 Loop time of 0.068213 on 1 procs for 51 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 = -455.442039191 -455.450699098 -455.450699098 Force two-norm initial, final = 1.2478 0.077961 Force max component initial, final = 1.19632 0.0480225 Final line search alpha, max atom move = 1.63334e-06 7.84373e-08 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044726 | 0.044726 | 0.044726 | 0.0 | 65.57 Neigh | 0.016527 | 0.016527 | 0.016527 | 0.0 | 24.23 Comm | 0.0025926 | 0.0025926 | 0.0025926 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004297 | | | 6.30 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 = 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 : 40135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40135 -455.35538 -455.35538 354.3385 17.707571 104.9933 940.31462 -455.35538 0 40200 -455.36413 -455.36413 -117.5466 -98.18679 -63.686554 -190.76647 -455.36413 0 40207 -455.36422 -455.36422 25.43207 22.205471 21.300494 32.790244 -455.36422 0 Loop time of 0.0925469 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 = -455.355383271 -455.364224072 -455.364224072 Force two-norm initial, final = 1.20413 0.0592992 Force max component initial, final = 1.15777 0.0403613 Final line search alpha, max atom move = 3.32183e-06 1.34073e-07 Iterations, force evaluations = 72 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060514 | 0.060514 | 0.060514 | 0.0 | 65.39 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 24.37 Comm | 0.0034518 | 0.0034518 | 0.0034518 | 0.0 | 3.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.09 Other | | 0.005931 | | | 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: 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 = 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 : 40207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40207 -455.27673 -455.27673 336.60521 7.4133713 101.88116 900.5211 -455.27673 0 40281 -455.28501 -455.28501 -1.6243908 -4.5479221 -1.4557616 1.1305112 -455.28501 0 Loop time of 0.0956922 on 1 procs for 74 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 = -455.276732543 -455.285010004 -455.285010004 Force two-norm initial, final = 1.15194 0.0142651 Force max component initial, final = 1.10906 0.00560413 Final line search alpha, max atom move = 3.05176e-05 1.71025e-07 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06723 | 0.06723 | 0.06723 | 0.0 | 70.26 Neigh | 0.018371 | 0.018371 | 0.018371 | 0.0 | 19.20 Comm | 0.0034158 | 0.0034158 | 0.0034158 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.10 Other | | 0.006583 | | | 6.88 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: 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 = 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 : 40281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40281 -455.2791 -455.2791 28.370071 6.5801496 5.617829 72.912235 -455.2791 0 40282 -455.2791 -455.2791 28.370071 6.5801496 5.617829 72.912235 -455.2791 0 Loop time of 0.0140898 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.279096329 -455.279096329 -455.279096329 Force two-norm initial, final = 0.0939113 0.0939113 Force max component initial, final = 0.0898234 0.0898234 Final line search alpha, max atom move = 8.49377e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011542 | 0.011542 | 0.011542 | 0.0 | 81.91 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 7.68 Comm | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.00104 | | | 7.38 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: 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 : 40282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40282 -455.20377 -455.20377 331.93561 24.917751 84.075476 886.81359 -455.20377 0 40300 -455.20891 -455.20891 29.546214 93.600772 47.154086 -52.116217 -455.20891 0 40340 -455.20949 -455.20949 -4.0980219 -7.3077401 -13.244134 8.2578084 -455.20949 0 Loop time of 0.08235 on 1 procs for 58 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 = -455.203766987 -455.209492318 -455.209492318 Force two-norm initial, final = 1.13197 0.0253498 Force max component initial, final = 1.0925 0.0163216 Final line search alpha, max atom move = 1.3927e-05 2.27311e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053034 | 0.053034 | 0.053034 | 0.0 | 64.40 Neigh | 0.021236 | 0.021236 | 0.021236 | 0.0 | 25.79 Comm | 0.0029585 | 0.0029585 | 0.0029585 | 0.0 | 3.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.08 Other | | 0.005038 | | | 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: 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 = 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 : 40340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40340 -455.14835 -455.14835 272.36245 28.292928 59.089548 729.70487 -455.14835 0 40374 -455.15232 -455.15232 20.949151 24.754048 24.416061 13.677343 -455.15232 0 Loop time of 0.0656402 on 1 procs for 34 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 = -455.14834529 -455.152315174 -455.152315174 Force two-norm initial, final = 0.930202 0.05945 Force max component initial, final = 0.899217 0.0305163 Final line search alpha, max atom move = 2.50011e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041348 | 0.041348 | 0.041348 | 0.0 | 62.99 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 26.75 Comm | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004199 | | | 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: 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 : 40374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40374 -455.10452 -455.10452 257.26922 56.009989 88.458051 627.33962 -455.10452 0 40400 -455.10813 -455.10813 48.096657 137.0726 64.255111 -57.03774 -455.10813 0 40424 -455.10952 -455.10952 22.424454 25.300571 7.1267025 34.846088 -455.10952 0 Loop time of 0.0795691 on 1 procs for 50 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 = -455.104521925 -455.109522375 -455.109522375 Force two-norm initial, final = 0.811022 0.0625577 Force max component initial, final = 0.77325 0.0429481 Final line search alpha, max atom move = 1.77642e-06 7.62939e-08 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04864 | 0.04864 | 0.04864 | 0.0 | 61.13 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 28.79 Comm | 0.0031326 | 0.0031326 | 0.0031326 | 0.0 | 3.94 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 | 0.10 Other | | 0.004794 | | | 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: 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 = 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 : 40424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40424 -455.07642 -455.07642 201.74509 44.637541 57.774576 502.82314 -455.07642 0 40491 -455.07861 -455.07861 18.482985 -10.085058 41.78464 23.749372 -455.07861 0 Loop time of 0.105629 on 1 procs for 67 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 = -455.076419568 -455.07860828 -455.07860828 Force two-norm initial, final = 0.64276 0.0630548 Force max component initial, final = 0.61992 0.0515287 Final line search alpha, max atom move = 1.51267e-06 7.79462e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064409 | 0.064409 | 0.064409 | 0.0 | 60.98 Neigh | 0.030697 | 0.030697 | 0.030697 | 0.0 | 29.06 Comm | 0.0040271 | 0.0040271 | 0.0040271 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.006412 | | | 6.07 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: 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 = 78 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 : 40491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40491 -455.05693 -455.05693 141.1262 -3.4707465 75.541953 351.30741 -455.05693 0 40500 -455.05745 -455.05745 -18.178217 -2.1472602 -21.723268 -30.664124 -455.05745 0 40511 -455.05753 -455.05753 5.1454638 6.8570388 5.3444884 3.2348643 -455.05753 0 Loop time of 0.037744 on 1 procs for 20 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 = -455.056934957 -455.057529487 -455.057529487 Force two-norm initial, final = 0.451992 0.0173724 Force max component initial, final = 0.433199 0.00845742 Final line search alpha, max atom move = 3.05176e-05 2.581e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025451 | 0.025451 | 0.025451 | 0.0 | 67.43 Neigh | 0.0083659 | 0.0083659 | 0.0083659 | 0.0 | 22.16 Comm | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 3.57 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 | 0.09 Other | | 0.002529 | | | 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: 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 = 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 : 40511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40511 -455.0447 -455.0447 78.762742 8.2191045 24.378086 203.69103 -455.0447 0 40536 -455.04509 -455.04509 -5.9078868 -6.8990073 -8.5891024 -2.2355506 -455.04509 0 Loop time of 0.044637 on 1 procs for 25 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 = -455.04469641 -455.045090458 -455.045090458 Force two-norm initial, final = 0.261059 0.0202676 Force max component initial, final = 0.251202 0.0105934 Final line search alpha, max atom move = 2.51998e-05 2.66951e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028747 | 0.028747 | 0.028747 | 0.0 | 64.40 Neigh | 0.011267 | 0.011267 | 0.011267 | 0.0 | 25.24 Comm | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.002893 | | | 6.48 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 = 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 : 40536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40536 -455.04021 -455.04021 22.398522 -5.7387149 -3.1258422 76.060125 -455.04021 0 40600 -455.04037 -455.04037 4.3863715 -20.259584 17.570211 15.848488 -455.04037 0 40700 -455.0404 -455.0404 -0.09496709 -0.81589547 -0.96908341 1.5000776 -455.0404 0 40800 -455.04041 -455.04041 -0.39813586 -0.16706654 -0.53435752 -0.49298351 -455.04041 0 40835 -455.04042 -455.04042 -0.28873171 6.4366687 -3.9563201 -3.3465438 -455.04042 0 Loop time of 0.318688 on 1 procs for 299 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 = -455.040211693 -455.040415087 -455.040415087 Force two-norm initial, final = 0.0969776 0.0102807 Force max component initial, final = 0.0938086 0.00793901 Final line search alpha, max atom move = 6.10352e-05 4.84558e-07 Iterations, force evaluations = 299 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24333 | 0.24333 | 0.24333 | 0.0 | 76.35 Neigh | 0.039939 | 0.039939 | 0.039939 | 0.0 | 12.53 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.10 Other | | 0.02478 | | | 7.78 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: 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40835 -455.04274 -455.04274 -13.612948 10.456005 -10.791578 -40.503272 -455.04274 0 40900 -455.04275 -455.04275 0.023472234 0.029564005 -0.35579356 0.39664626 -455.04275 0 40908 -455.04275 -455.04275 1.5465447 1.1349459 2.2363299 1.2683583 -455.04275 0 Loop time of 0.077769 on 1 procs for 73 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 = -455.042738425 -455.042748256 -455.042748256 Force two-norm initial, final = 0.0541762 0.00350996 Force max component initial, final = 0.0499559 0.00275823 Final line search alpha, max atom move = 0.000976562 2.69359e-06 Iterations, force evaluations = 73 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063382 | 0.063382 | 0.063382 | 0.0 | 81.50 Neigh | 0.0057032 | 0.0057032 | 0.0057032 | 0.0 | 7.33 Comm | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 3.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.11 Other | | 0.006204 | | | 7.98 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: 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 = 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 : 40908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40908 -455.05222 -455.05222 -53.237711 6.7403931 -17.069827 -149.3837 -455.05222 0 40967 -455.05239 -455.05239 0.62161584 0.22548983 0.32978194 1.3095757 -455.05239 0 Loop time of 0.0717101 on 1 procs for 59 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 = -455.052218415 -455.052386241 -455.052386241 Force two-norm initial, final = 0.190414 0.00295747 Force max component initial, final = 0.184244 0.00161525 Final line search alpha, max atom move = 0.000976562 1.5774e-06 Iterations, force evaluations = 59 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050502 | 0.050502 | 0.050502 | 0.0 | 70.43 Neigh | 0.013766 | 0.013766 | 0.013766 | 0.0 | 19.20 Comm | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.10 Other | | 0.004778 | | | 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: 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 = 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 : 40967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40967 -455.06956 -455.06956 -99.64909 1.2595917 -33.286637 -266.92022 -455.06956 0 41000 -455.07007 -455.07007 -7.0238837 23.692084 -46.505082 1.7413469 -455.07007 0 41053 -455.07016 -455.07016 -2.8188076 -3.6407281 -6.2432481 1.4275534 -455.07016 0 Loop time of 0.103305 on 1 procs for 86 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 = -455.069555016 -455.070164176 -455.070164176 Force two-norm initial, final = 0.340609 0.0116476 Force max component initial, final = 0.329192 0.00769891 Final line search alpha, max atom move = 6.10352e-05 4.69904e-07 Iterations, force evaluations = 86 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072634 | 0.072634 | 0.072634 | 0.0 | 70.31 Neigh | 0.020108 | 0.020108 | 0.020108 | 0.0 | 19.46 Comm | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.09 Other | | 0.006842 | | | 6.62 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: 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 : 41053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41053 -455.09612 -455.09612 -152.31363 -14.297595 -54.960448 -387.68285 -455.09612 0 41072 -455.09713 -455.09713 21.587144 25.878816 26.522162 12.360456 -455.09713 0 Loop time of 0.0393422 on 1 procs for 19 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 = -455.096122934 -455.097134735 -455.097134735 Force two-norm initial, final = 0.496847 0.0552547 Force max component initial, final = 0.47808 0.0327006 Final line search alpha, max atom move = 2.95503e-06 9.66314e-08 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025854 | 0.025854 | 0.025854 | 0.0 | 65.71 Neigh | 0.0094879 | 0.0094879 | 0.0094879 | 0.0 | 24.12 Comm | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.002509 | | | 6.38 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: 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 : 41072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41072 -455.13244 -455.13244 -176.07852 -2.9703512 -35.720268 -489.54495 -455.13244 0 41088 -455.1347 -455.1347 -32.450145 -40.551497 -37.709149 -19.089788 -455.1347 0 Loop time of 0.0345931 on 1 procs for 16 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 = -455.132440111 -455.1347026 -455.1347026 Force two-norm initial, final = 0.622847 0.0821727 Force max component initial, final = 0.603596 0.0499842 Final line search alpha, max atom move = 1.73402e-06 8.66737e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02536 | 0.02536 | 0.02536 | 0.0 | 73.31 Neigh | 0.0058875 | 0.0058875 | 0.0058875 | 0.0 | 17.02 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002142 | | | 6.19 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: 15600 ave 15600 max 15600 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 : 41088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41088 -455.18055 -455.18055 -274.37286 -86.660121 -110.33543 -626.12303 -455.18055 0 41100 -455.18322 -455.18322 77.797045 -66.979427 190.66864 109.70192 -455.18322 0 41127 -455.18514 -455.18514 -4.431885 12.510491 -38.128951 12.322805 -455.18514 0 Loop time of 0.0707779 on 1 procs for 39 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 = -455.180554119 -455.185137353 -455.185137353 Force two-norm initial, final = 0.810722 0.0712148 Force max component initial, final = 0.771864 0.0469883 Final line search alpha, max atom move = 1.62368e-06 7.62939e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049425 | 0.049425 | 0.049425 | 0.0 | 69.83 Neigh | 0.013808 | 0.013808 | 0.013808 | 0.0 | 19.51 Comm | 0.002542 | 0.002542 | 0.002542 | 0.0 | 3.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.09 Other | | 0.004921 | | | 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: 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 = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41127 -455.24305 -455.24305 -280.99757 -34.352386 -118.54034 -690.09997 -455.24305 0 41167 -455.24825 -455.24825 -30.356477 -17.389688 -50.513091 -23.16665 -455.24825 0 Loop time of 0.067209 on 1 procs for 40 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 = -455.243053891 -455.248247813 -455.248247813 Force two-norm initial, final = 0.895089 0.079341 Force max component initial, final = 0.850504 0.062236 Final line search alpha, max atom move = 1.93598e-06 1.20488e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04245 | 0.04245 | 0.04245 | 0.0 | 63.16 Neigh | 0.018157 | 0.018157 | 0.018157 | 0.0 | 27.02 Comm | 0.0025203 | 0.0025203 | 0.0025203 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.004035 | | | 6.00 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: 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 = 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 : 41167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41167 -455.31664 -455.31664 -323.34603 -43.422544 -134.90213 -791.71341 -455.31664 0 41200 -455.32264 -455.32264 5.25936 -1.8269309 6.0612425 11.543769 -455.32264 0 41206 -455.32297 -455.32297 58.329416 59.169398 53.402975 62.415874 -455.32297 0 Loop time of 0.065753 on 1 procs for 39 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 = -455.316643074 -455.322974208 -455.322974208 Force two-norm initial, final = 1.01656 0.13976 Force max component initial, final = 0.975477 0.0769227 Final line search alpha, max atom move = 5.06603e-07 3.89693e-08 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045638 | 0.045638 | 0.045638 | 0.0 | 69.41 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 20.28 Comm | 0.002286 | 0.002286 | 0.002286 | 0.0 | 3.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004418 | | | 6.72 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 = 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 : 41206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41206 -455.39745 -455.39745 -238.81398 50.019112 -31.100371 -735.36069 -455.39745 0 41300 -455.40935 -455.40935 -36.741164 20.96321 -91.083051 -40.10365 -455.40935 0 41325 -455.40954 -455.40954 16.765324 18.01924 11.995113 20.281619 -455.40954 0 Loop time of 0.165941 on 1 procs for 119 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 = -455.397451681 -455.409537997 -455.409537997 Force two-norm initial, final = 0.95042 0.049404 Force max component initial, final = 0.905748 0.0249885 Final line search alpha, max atom move = 3.71557e-06 9.28467e-08 Iterations, force evaluations = 119 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1079 | 0.1079 | 0.1079 | 0.0 | 65.02 Neigh | 0.041217 | 0.041217 | 0.041217 | 0.0 | 24.84 Comm | 0.0060573 | 0.0060573 | 0.0060573 | 0.0 | 3.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.10 Other | | 0.01058 | | | 6.38 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 = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41325 -455.4913 -455.4913 -299.85767 -1.7871928 -69.337652 -828.44816 -455.4913 0 41347 -455.49714 -455.49714 54.82362 90.134037 49.256004 25.08082 -455.49714 0 Loop time of 0.0512819 on 1 procs for 22 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 = -455.491302867 -455.497141387 -455.497141387 Force two-norm initial, final = 1.06045 0.147261 Force max component initial, final = 1.02011 0.110923 Final line search alpha, max atom move = 3.43905e-07 3.8147e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035002 | 0.035002 | 0.035002 | 0.0 | 68.25 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 21.78 Comm | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003323 | | | 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: 15624 ave 15624 max 15624 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 : 41347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41347 -455.57768 -455.57768 -271.00216 23.824903 -22.264144 -814.56723 -455.57768 0 41400 -455.5876 -455.5876 -66.195042 -90.937682 -112.01133 4.3638859 -455.5876 0 41415 -455.58803 -455.58803 46.788819 76.64366 79.441078 -15.718281 -455.58803 0 Loop time of 0.097126 on 1 procs for 68 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 = -455.577676117 -455.588027469 -455.588027469 Force two-norm initial, final = 1.03473 0.139156 Force max component initial, final = 1.00272 0.0977638 Final line search alpha, max atom move = 3.60208e-07 3.52153e-08 Iterations, force evaluations = 68 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068341 | 0.068341 | 0.068341 | 0.0 | 70.36 Neigh | 0.019139 | 0.019139 | 0.019139 | 0.0 | 19.70 Comm | 0.0032835 | 0.0032835 | 0.0032835 | 0.0 | 3.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.09 Other | | 0.006257 | | | 6.44 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: 15624 ave 15624 max 15624 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 = 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 : 41415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41415 -455.666 -455.666 -284.71658 -51.426197 30.087675 -832.81123 -455.666 0 41466 -455.67302 -455.67302 17.281598 21.197377 23.336242 7.3111747 -455.67302 0 Loop time of 0.0792179 on 1 procs for 51 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 = -455.665996336 -455.67301931 -455.67301931 Force two-norm initial, final = 1.05994 0.0472064 Force max component initial, final = 1.02489 0.0287066 Final line search alpha, max atom move = 5.31542e-06 1.52588e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0491 | 0.0491 | 0.0491 | 0.0 | 61.98 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 28.44 Comm | 0.0029085 | 0.0029085 | 0.0029085 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.004613 | | | 5.82 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 = 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 : 41466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41466 -455.74176 -455.74176 -300.22618 -174.4981 4.0099916 -730.19044 -455.74176 0 41500 -455.74728 -455.74728 -18.562671 -18.753383 -13.914118 -23.020512 -455.74728 0 41549 -455.74941 -455.74941 32.371698 34.058562 26.523663 36.532869 -455.74941 0 Loop time of 0.117694 on 1 procs for 83 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 = -455.741757897 -455.74940797 -455.74940797 Force two-norm initial, final = 0.956588 0.0746933 Force max component initial, final = 0.898382 0.0449631 Final line search alpha, max atom move = 1.66184e-06 7.47217e-08 Iterations, force evaluations = 83 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074323 | 0.074323 | 0.074323 | 0.0 | 63.15 Neigh | 0.032005 | 0.032005 | 0.032005 | 0.0 | 27.19 Comm | 0.0043356 | 0.0043356 | 0.0043356 | 0.0 | 3.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.09 Other | | 0.006911 | | | 5.87 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 = 83 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 : 41549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41549 -455.80627 -455.80627 -253.61108 -223.69034 49.260435 -586.40334 -455.80627 0 41564 -455.8086 -455.8086 72.768329 57.184937 87.781776 73.338274 -455.8086 0 Loop time of 0.0285089 on 1 procs for 15 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 = -455.806265318 -455.808595819 -455.808595819 Force two-norm initial, final = 0.796032 0.166557 Force max component initial, final = 0.721293 0.107923 Final line search alpha, max atom move = 3.52724e-07 3.80669e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022747 | 0.022747 | 0.022747 | 0.0 | 79.79 Neigh | 0.0029001 | 0.0029001 | 0.0029001 | 0.0 | 10.17 Comm | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001997 | | | 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: 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 : 41564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41564 -455.84523 -455.84523 -138.60707 -219.63298 155.83946 -352.02771 -455.84523 0 41592 -455.84851 -455.84851 2.7285841 3.1622315 13.300043 -8.2765219 -455.84851 0 Loop time of 0.058043 on 1 procs for 28 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 = -455.845227964 -455.84850566 -455.84850566 Force two-norm initial, final = 0.571343 0.0382718 Force max component initial, final = 0.432914 0.016349 Final line search alpha, max atom move = 5.14967e-06 8.41921e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037387 | 0.037387 | 0.037387 | 0.0 | 64.41 Neigh | 0.014701 | 0.014701 | 0.014701 | 0.0 | 25.33 Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003668 | | | 6.32 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 = 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 : 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 -455.86579 -455.86579 -108.96368 -250.12303 142.20316 -218.97119 -455.86579 0 41597 -455.86591 -455.86591 65.071048 72.139104 84.888619 38.185421 -455.86591 0 Loop time of 0.0237958 on 1 procs for 5 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 = -455.865790883 -455.86591213 -455.86591213 Force two-norm initial, final = 0.450146 0.160379 Force max component initial, final = 0.307564 0.104341 Final line search alpha, max atom move = 2.78256e-07 2.90335e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01935 | 0.01935 | 0.01935 | 0.0 | 81.32 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 7.42 Comm | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001963 | | | 8.25 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 : 41597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41597 -455.8642 -455.8642 71.201798 -103.37891 264.53797 52.446333 -455.8642 0 41600 -455.86428 -455.86428 21.891351 33.388233 5.7430145 26.542807 -455.86428 0 41607 -455.86469 -455.86469 15.756411 37.050465 -7.6029791 17.821747 -455.86469 0 Loop time of 0.025105 on 1 procs for 10 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 = -455.864202838 -455.864692814 -455.864692814 Force two-norm initial, final = 0.36093 0.0707023 Force max component initial, final = 0.325255 0.0455691 Final line search alpha, max atom move = 1.67425e-06 7.62939e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022195 | 0.022195 | 0.022195 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 2.64 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.12 Other | | 0.002198 | | | 8.76 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41607 -455.84789 -455.84789 126.13219 -68.044304 222.78592 223.65496 -455.84789 0 41619 -455.8485 -455.8485 28.65975 33.580081 36.223407 16.175762 -455.8485 0 Loop time of 0.0341041 on 1 procs for 12 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 = -455.84789104 -455.84850011 -455.84850011 Force two-norm initial, final = 0.409074 0.0715549 Force max component initial, final = 0.274997 0.0445344 Final line search alpha, max atom move = 1.5095e-06 6.72246e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024236 | 0.024236 | 0.024236 | 0.0 | 71.06 Neigh | 0.0062044 | 0.0062044 | 0.0062044 | 0.0 | 18.19 Comm | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002455 | | | 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: 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 : 41619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41619 -455.82237 -455.82237 202.06538 -25.990659 283.98617 348.20063 -455.82237 0 41632 -455.82306 -455.82306 32.144818 19.98305 27.204322 49.247081 -455.82306 0 Loop time of 0.0347531 on 1 procs for 13 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 = -455.82236827 -455.823055068 -455.823055068 Force two-norm initial, final = 0.561725 0.0848904 Force max component initial, final = 0.428158 0.0605512 Final line search alpha, max atom move = 1.25999e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02447 | 0.02447 | 0.02447 | 0.0 | 70.41 Neigh | 0.0065801 | 0.0065801 | 0.0065801 | 0.0 | 18.93 Comm | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002474 | | | 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: 15600 ave 15600 max 15600 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 : 41632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41632 -455.79282 -455.79282 224.41886 -31.550467 267.84905 436.95801 -455.79282 0 41658 -455.79396 -455.79396 10.022291 6.7193734 1.6884266 21.659072 -455.79396 0 Loop time of 0.05389 on 1 procs for 26 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 = -455.792818607 -455.793961023 -455.793961023 Force two-norm initial, final = 0.639309 0.0339166 Force max component initial, final = 0.537354 0.0266318 Final line search alpha, max atom move = 9.89775e-06 2.63595e-07 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03514 | 0.03514 | 0.03514 | 0.0 | 65.21 Neigh | 0.012909 | 0.012909 | 0.012909 | 0.0 | 23.95 Comm | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.12 Other | | 0.00383 | | | 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: 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 = 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 : 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 -455.76408 -455.76408 192.15841 -49.004358 217.12081 408.35877 -455.76408 0 41685 -455.76539 -455.76539 45.659398 27.200629 58.25677 51.520794 -455.76539 0 Loop time of 0.0443282 on 1 procs for 27 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 = -455.764082318 -455.765385083 -455.765385083 Force two-norm initial, final = 0.582791 0.102818 Force max component initial, final = 0.50225 0.0716563 Final line search alpha, max atom move = 8.584e-07 6.15098e-08 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029198 | 0.029198 | 0.029198 | 0.0 | 65.87 Neigh | 0.010793 | 0.010793 | 0.010793 | 0.0 | 24.35 Comm | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.11 Other | | 0.002692 | | | 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: 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 = 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 : 41685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41685 -455.73991 -455.73991 199.14387 -26.81559 232.32579 391.92142 -455.73991 0 41700 -455.74067 -455.74067 107.02985 135.58662 46.126332 139.37659 -455.74067 0 41702 -455.74067 -455.74067 -24.327791 -7.5255908 -34.445244 -31.012539 -455.74067 0 Loop time of 0.033762 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 = -455.739914652 -455.740673069 -455.740673069 Force two-norm initial, final = 0.569919 0.0614632 Force max component initial, final = 0.48208 0.0423708 Final line search alpha, max atom move = 3.89959e-06 1.65229e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024511 | 0.024511 | 0.024511 | 0.0 | 72.60 Neigh | 0.0057781 | 0.0057781 | 0.0057781 | 0.0 | 17.11 Comm | 0.001101 | 0.001101 | 0.001101 | 0.0 | 3.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002328 | | | 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: 15624 ave 15624 max 15624 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 : 41702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41702 -455.72197 -455.72197 93.36701 -48.899978 91.148987 237.85202 -455.72197 0 41732 -455.72279 -455.72279 36.871512 42.658714 42.576591 25.379231 -455.72279 0 Loop time of 0.0530021 on 1 procs for 30 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 = -455.721966103 -455.722789733 -455.722789733 Force two-norm initial, final = 0.328663 0.0826069 Force max component initial, final = 0.292609 0.0524881 Final line search alpha, max atom move = 1.07849e-06 5.66079e-08 Iterations, force evaluations = 30 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033579 | 0.033579 | 0.033579 | 0.0 | 63.35 Neigh | 0.014166 | 0.014166 | 0.014166 | 0.0 | 26.73 Comm | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003277 | | | 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: 15624 ave 15624 max 15624 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 : 41732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41732 -455.71271 -455.71271 114.04642 23.527962 113.89929 204.712 -455.71271 0 41758 -455.71306 -455.71306 10.636157 7.9477496 29.623334 -5.6626121 -455.71306 0 Loop time of 0.0425749 on 1 procs for 26 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 = -455.712708876 -455.713064427 -455.713064427 Force two-norm initial, final = 0.29447 0.0414853 Force max component initial, final = 0.251851 0.0364478 Final line search alpha, max atom move = 4.25496e-06 1.55084e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03003 | 0.03003 | 0.03003 | 0.0 | 70.53 Neigh | 0.0081487 | 0.0081487 | 0.0081487 | 0.0 | 19.14 Comm | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.002883 | | | 6.77 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: 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 : 41758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41758 -455.71218 -455.71218 46.127904 15.22495 45.754882 77.40388 -455.71218 0 41760 -455.71218 -455.71218 36.700371 6.7778479 36.435542 66.887721 -455.71218 0 Loop time of 0.0201199 on 1 procs for 2 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 = -455.71218059 -455.712180992 -455.712180992 Force two-norm initial, final = 0.114503 0.0968143 Force max component initial, final = 0.095234 0.0822957 Final line search alpha, max atom move = 9.27071e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016379 | 0.016379 | 0.016379 | 0.0 | 81.41 Neigh | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 7.00 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001682 | | | 8.36 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41760 -455.72029 -455.72029 30.365163 39.775997 -2.4067481 53.726241 -455.72029 0 41761 -455.72029 -455.72029 30.365163 39.775997 -2.4067481 53.726241 -455.72029 0 Loop time of 0.0130439 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 = -455.720288926 -455.720288926 -455.720288926 Force two-norm initial, final = 0.0859191 0.0859191 Force max component initial, final = 0.0661026 0.0661026 Final line search alpha, max atom move = 1.15418e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010644 | 0.010644 | 0.010644 | 0.0 | 81.60 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 7.41 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.11 Other | | 0.001005 | | | 7.71 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: 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 : 41761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41761 -455.73637 -455.73637 -17.499486 91.844019 -92.868612 -51.473866 -455.73637 0 41769 -455.73657 -455.73657 58.032812 34.155049 39.196402 100.74698 -455.73657 0 Loop time of 0.0302389 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 = -455.736366427 -455.7365737 -455.7365737 Force two-norm initial, final = 0.18274 0.140422 Force max component initial, final = 0.114262 0.123961 Final line search alpha, max atom move = 3.09895e-07 3.8415e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023748 | 0.023748 | 0.023748 | 0.0 | 78.54 Neigh | 0.0030632 | 0.0030632 | 0.0030632 | 0.0 | 10.13 Comm | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002445 | | | 8.09 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 = 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 : 41769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41769 -455.75889 -455.75889 -30.397764 94.6809 -98.834622 -87.039571 -455.75889 0 41788 -455.75932 -455.75932 9.0347725 7.7944646 -1.4967312 20.806584 -455.75932 0 Loop time of 0.0364251 on 1 procs for 19 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 = -455.758893017 -455.75932144 -455.75932144 Force two-norm initial, final = 0.214864 0.0308041 Force max component initial, final = 0.121596 0.0255995 Final line search alpha, max atom move = 7.62939e-06 1.95309e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02418 | 0.02418 | 0.02418 | 0.0 | 66.38 Neigh | 0.0086951 | 0.0086951 | 0.0086951 | 0.0 | 23.87 Comm | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002202 | | | 6.05 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: 15600 ave 15600 max 15600 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 : 41788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41788 -455.78553 -455.78553 -115.26808 64.806968 -179.63005 -230.98115 -455.78553 0 41799 -455.78607 -455.78607 5.3295172 -0.3883322 -0.13696425 16.513848 -455.78607 0 Loop time of 0.0252368 on 1 procs for 11 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 = -455.785533807 -455.786073911 -455.786073911 Force two-norm initial, final = 0.378624 0.0330754 Force max component initial, final = 0.284167 0.020318 Final line search alpha, max atom move = 7.0131e-06 1.42492e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018309 | 0.018309 | 0.018309 | 0.0 | 72.55 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 17.26 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001668 | | | 6.61 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: 15600 ave 15600 max 15600 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 : 41799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41799 -455.81294 -455.81294 -142.47309 44.358629 -205.13774 -266.64017 -455.81294 0 41800 -455.81298 -455.81298 97.272882 237.94341 44.799711 9.0755207 -455.81298 0 41811 -455.81385 -455.81385 44.652094 -4.771241 79.963797 58.763726 -455.81385 0 Loop time of 0.0257571 on 1 procs for 12 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 = -455.812940659 -455.813851225 -455.813851225 Force two-norm initial, final = 0.430335 0.128492 Force max component initial, final = 0.328011 0.0983749 Final line search alpha, max atom move = 4.73918e-07 4.66216e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021472 | 0.021472 | 0.021472 | 0.0 | 83.36 Neigh | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 5.64 Comm | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 2.99 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002024 | | | 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: 15600 ave 15600 max 15600 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 : 41811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41811 -455.83826 -455.83826 -104.77517 37.057957 -137.6731 -213.71036 -455.83826 0 41825 -455.83903 -455.83903 19.683811 17.291091 3.3528781 38.407465 -455.83903 0 Loop time of 0.040211 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 = -455.838256151 -455.839033014 -455.839033014 Force two-norm initial, final = 0.328774 0.0658532 Force max component initial, final = 0.262867 0.0472458 Final line search alpha, max atom move = 1.61483e-06 7.62939e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031562 | 0.031562 | 0.031562 | 0.0 | 78.49 Neigh | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 9.77 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 8.48 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: 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 : 41825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41825 -455.8567 -455.8567 -94.108092 85.349585 -205.42758 -162.24628 -455.8567 0 41836 -455.85735 -455.85735 40.685089 46.442525 34.104978 41.507765 -455.85735 0 Loop time of 0.0256538 on 1 procs for 11 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 = -455.856704173 -455.857354633 -455.857354633 Force two-norm initial, final = 0.347082 0.0968557 Force max component initial, final = 0.252659 0.057104 Final line search alpha, max atom move = 8.63738e-07 4.93229e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018558 | 0.018558 | 0.018558 | 0.0 | 72.34 Neigh | 0.0045013 | 0.0045013 | 0.0045013 | 0.0 | 17.55 Comm | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001687 | | | 6.57 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: 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 = 9 Displacing atoms ... WARNING: Using '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 -455.86352 -455.86352 5.1877271 184.37526 -145.05722 -23.754861 -455.86352 0 41844 -455.86397 -455.86397 64.672376 65.746764 78.678749 49.591614 -455.86397 0 Loop time of 0.0188651 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 = -455.863522806 -455.863972003 -455.863972003 Force two-norm initial, final = 0.292775 0.144119 Force max component initial, final = 0.226748 0.0967827 Final line search alpha, max atom move = 5.65508e-07 5.47313e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015557 | 0.015557 | 0.015557 | 0.0 | 82.46 Neigh | 0.001348 | 0.001348 | 0.001348 | 0.0 | 7.15 Comm | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001391 | | | 7.37 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: 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 : 41844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41844 -455.85316 -455.85316 132.89837 285.22882 -55.973875 169.44017 -455.85316 0 41855 -455.85338 -455.85338 -0.16304211 9.4557558 -7.4220177 -2.5228644 -455.85338 0 Loop time of 0.0255511 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 = -455.853161834 -455.853384423 -455.853384423 Force two-norm initial, final = 0.416257 0.0265826 Force max component initial, final = 0.350765 0.0116265 Final line search alpha, max atom move = 1.52588e-05 1.77406e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018716 | 0.018716 | 0.018716 | 0.0 | 73.25 Neigh | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 16.24 Comm | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001774 | | | 6.94 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41855 -455.82172 -455.82172 167.59509 273.62918 -92.877599 322.0337 -455.82172 0 41889 -455.82257 -455.82257 4.1236415 -1.5608575 6.4600804 7.4717017 -455.82257 0 Loop time of 0.056304 on 1 procs for 34 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 = -455.821721281 -455.82257021 -455.82257021 Force two-norm initial, final = 0.541679 0.0152796 Force max component initial, final = 0.396059 0.0091884 Final line search alpha, max atom move = 3.05176e-05 2.80408e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035872 | 0.035872 | 0.035872 | 0.0 | 63.71 Neigh | 0.014574 | 0.014574 | 0.014574 | 0.0 | 25.88 Comm | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.003685 | | | 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: 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 : 41889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41889 -455.76892 -455.76892 250.19889 254.19563 -33.838486 530.23952 -455.76892 0 41900 -455.77085 -455.77085 57.628415 53.496239 55.646767 63.742238 -455.77085 0 41940 -455.77125 -455.77125 10.985171 22.87024 6.4946477 3.5906265 -455.77125 0 Loop time of 0.080559 on 1 procs for 51 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 = -455.768924561 -455.771250014 -455.771250014 Force two-norm initial, final = 0.745872 0.0317234 Force max component initial, final = 0.652191 0.0281332 Final line search alpha, max atom move = 1.08214e-05 3.0444e-07 Iterations, force evaluations = 51 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050141 | 0.050141 | 0.050141 | 0.0 | 62.24 Neigh | 0.022091 | 0.022091 | 0.022091 | 0.0 | 27.42 Comm | 0.0031359 | 0.0031359 | 0.0031359 | 0.0 | 3.89 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.09 Other | | 0.005099 | | | 6.33 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 = 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 : 41940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41940 -455.69807 -455.69807 308.85347 227.05813 4.667619 694.83467 -455.69807 0 41976 -455.70219 -455.70219 8.4882526 -3.1646844 -5.4943637 34.123806 -455.70219 0 Loop time of 0.0630012 on 1 procs for 36 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 = -455.698067629 -455.702185167 -455.702185167 Force two-norm initial, final = 0.929364 0.0570673 Force max component initial, final = 0.854771 0.0419693 Final line search alpha, max atom move = 3.26811e-06 1.3716e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042488 | 0.042488 | 0.042488 | 0.0 | 67.44 Neigh | 0.01374 | 0.01374 | 0.01374 | 0.0 | 21.81 Comm | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.11 Other | | 0.004409 | | | 7.00 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: 15624 ave 15624 max 15624 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 : 41976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41976 -455.61342 -455.61342 339.21426 132.96484 25.518474 859.15948 -455.61342 0 42000 -455.61993 -455.61993 -26.700289 -23.604168 -38.391365 -18.105333 -455.61993 0 42010 -455.62018 -455.62018 60.958786 26.182281 106.17085 50.523227 -455.62018 0 Loop time of 0.0588801 on 1 procs for 34 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 = -455.613416653 -455.62017773 -455.62017773 Force two-norm initial, final = 1.11397 0.155368 Force max component initial, final = 1.05712 0.130688 Final line search alpha, max atom move = 3.95913e-07 5.17411e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038727 | 0.038727 | 0.038727 | 0.0 | 65.77 Neigh | 0.014005 | 0.014005 | 0.014005 | 0.0 | 23.79 Comm | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.003941 | | | 6.69 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 = 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 : 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 -455.52243 -455.52243 403.33888 92.266168 161.94501 955.80545 -455.52243 0 42056 -455.53187 -455.53187 32.399593 29.293718 31.645948 36.259114 -455.53187 0 Loop time of 0.0724201 on 1 procs for 46 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 = -455.522426173 -455.531866541 -455.531866541 Force two-norm initial, final = 1.24462 0.0748637 Force max component initial, final = 1.17627 0.04461 Final line search alpha, max atom move = 1.70283e-06 7.59632e-08 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047888 | 0.047888 | 0.047888 | 0.0 | 66.12 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 23.36 Comm | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.004923 | | | 6.80 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: 15624 ave 15624 max 15624 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 : 42056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42056 -455.4335 -455.4335 367.5774 39.408983 104.08366 959.23955 -455.4335 0 42100 -455.44107 -455.44107 -49.933837 -70.496171 -52.895436 -26.409905 -455.44107 0 42126 -455.44266 -455.44266 36.999547 20.723832 97.409854 -7.1350445 -455.44266 0 Loop time of 0.098474 on 1 procs for 70 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 = -455.433498878 -455.442663576 -455.442663576 Force two-norm initial, final = 1.22587 0.125248 Force max component initial, final = 1.18081 0.119949 Final line search alpha, max atom move = 5.78165e-07 6.93506e-08 Iterations, force evaluations = 70 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06269 | 0.06269 | 0.06269 | 0.0 | 63.66 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 26.03 Comm | 0.0037937 | 0.0037937 | 0.0037937 | 0.0 | 3.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.08 Other | | 0.006257 | | | 6.35 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 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 -455.34877 -455.34877 358.67116 2.5977344 177.21109 896.20467 -455.34877 0 42178 -455.35498 -455.35498 12.981489 -6.7474131 21.654755 24.037125 -455.35498 0 Loop time of 0.0739059 on 1 procs for 52 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 = -455.34877267 -455.354980711 -455.354980711 Force two-norm initial, final = 1.1604 0.050038 Force max component initial, final = 1.10349 0.029589 Final line search alpha, max atom move = 2.57846e-06 7.62939e-08 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050407 | 0.050407 | 0.050407 | 0.0 | 68.20 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 21.31 Comm | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.09 Other | | 0.004989 | | | 6.75 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 = 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 : 42178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42178 -455.26723 -455.26723 328.13275 -19.283658 102.28164 901.40026 -455.26723 0 42200 -455.27356 -455.27356 -35.164515 -22.710845 -39.28019 -43.50251 -455.27356 0 42231 -455.27489 -455.27489 18.651213 15.946212 15.050652 24.956775 -455.27489 0 Loop time of 0.072401 on 1 procs for 53 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 = -455.267226873 -455.274893188 -455.274893188 Force two-norm initial, final = 1.15619 0.0476967 Force max component initial, final = 1.11019 0.0307292 Final line search alpha, max atom move = 3.56521e-06 1.09556e-07 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050855 | 0.050855 | 0.050855 | 0.0 | 70.24 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 19.21 Comm | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 3.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004995 | | | 6.90 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 = 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 : 42231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42231 -455.27196 -455.27196 33.500736 21.453641 18.442274 60.606294 -455.27196 0 42233 -455.27196 -455.27196 26.542788 14.924092 12.002871 52.701399 -455.27196 0 Loop time of 0.016978 on 1 procs for 2 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 = -455.271957139 -455.271957372 -455.271957372 Force two-norm initial, final = 0.0861264 0.0734873 Force max component initial, final = 0.0746648 0.0649263 Final line search alpha, max atom move = 1.17508e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013806 | 0.013806 | 0.013806 | 0.0 | 81.31 Neigh | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 8.28 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001215 | | | 7.15 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: 15624 ave 15624 max 15624 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 : 42233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42233 -455.19618 -455.19618 331.67864 33.495712 89.843619 871.69659 -455.19618 0 42300 -455.20373 -455.20373 -13.873201 -0.31443204 -34.085861 -7.2193114 -455.20373 0 42316 -455.20389 -455.20389 23.1993 12.080426 11.909313 45.60816 -455.20389 0 Loop time of 0.107693 on 1 procs for 83 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 = -455.196181783 -455.203894073 -455.203894073 Force two-norm initial, final = 1.11203 0.0625616 Force max component initial, final = 1.0739 0.0561768 Final line search alpha, max atom move = 2.07027e-06 1.16301e-07 Iterations, force evaluations = 83 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073255 | 0.073255 | 0.073255 | 0.0 | 68.02 Neigh | 0.023481 | 0.023481 | 0.023481 | 0.0 | 21.80 Comm | 0.0038347 | 0.0038347 | 0.0038347 | 0.0 | 3.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.08 Other | | 0.00702 | | | 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: 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 = 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 : 42316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42316 -455.14353 -455.14353 299.21665 49.087145 83.567332 764.99547 -455.14353 0 42355 -455.14749 -455.14749 -16.18976 -20.445073 -19.39571 -8.7284974 -455.14749 0 Loop time of 0.071311 on 1 procs for 39 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 = -455.143531992 -455.147489563 -455.147489563 Force two-norm initial, final = 0.975919 0.0434863 Force max component initial, final = 0.942715 0.0252051 Final line search alpha, max atom move = 7.5135e-06 1.89378e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046248 | 0.046248 | 0.046248 | 0.0 | 64.85 Neigh | 0.017349 | 0.017349 | 0.017349 | 0.0 | 24.33 Comm | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.004989 | | | 7.00 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: 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 : 42355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42355 -455.1009 -455.1009 216.77978 10.903549 43.273987 596.16181 -455.1009 0 42400 -455.10442 -455.10442 35.293285 89.63822 -83.226386 99.468021 -455.10442 0 42437 -455.10561 -455.10561 8.7318446 -12.619692 16.462437 22.352788 -455.10561 0 Loop time of 0.131088 on 1 procs for 82 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 = -455.100903476 -455.105610995 -455.105610995 Force two-norm initial, final = 0.758733 0.0432965 Force max component initial, final = 0.734861 0.0275502 Final line search alpha, max atom move = 5.07524e-06 1.39824e-07 Iterations, force evaluations = 82 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08102 | 0.08102 | 0.08102 | 0.0 | 61.81 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 27.79 Comm | 0.0050137 | 0.0050137 | 0.0050137 | 0.0 | 3.82 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.08 Other | | 0.008496 | | | 6.48 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: 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 = 82 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 : 42437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42437 -455.07293 -455.07293 186.60767 6.0657016 66.251837 487.50546 -455.07293 0 42463 -455.07445 -455.07445 19.19742 14.888438 20.504412 22.199411 -455.07445 0 Loop time of 0.043628 on 1 procs for 26 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.072934746 -455.074452494 -455.074452494 Force two-norm initial, final = 0.623222 0.0476567 Force max component initial, final = 0.601052 0.027366 Final line search alpha, max atom move = 4.42396e-06 1.21066e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02981 | 0.02981 | 0.02981 | 0.0 | 68.33 Neigh | 0.0093381 | 0.0093381 | 0.0093381 | 0.0 | 21.40 Comm | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002892 | | | 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: 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 = 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 : 42463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42463 -455.05257 -455.05257 142.75363 21.683226 54.585843 351.99181 -455.05257 0 42500 -455.05379 -455.05379 -18.289721 76.346242 -144.18213 12.966725 -455.05379 0 42561 -455.05436 -455.05436 -5.9350316 -5.6238529 -4.9448141 -7.2364278 -455.05436 0 Loop time of 0.13278 on 1 procs for 98 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 = -455.052567581 -455.054358658 -455.054358658 Force two-norm initial, final = 0.449402 0.0206229 Force max component initial, final = 0.434045 0.00892278 Final line search alpha, max atom move = 3.05176e-05 2.72302e-07 Iterations, force evaluations = 98 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090118 | 0.090118 | 0.090118 | 0.0 | 67.87 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 21.72 Comm | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 3.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.08 Other | | 0.009032 | | | 6.80 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: 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 = 69 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 : 42561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42561 -455.04195 -455.04195 65.269729 -5.1781666 13.354864 187.63249 -455.04195 0 42581 -455.04224 -455.04224 7.2569401 4.1999393 -1.5714947 19.142376 -455.04224 0 Loop time of 0.0421829 on 1 procs for 20 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 = -455.041949669 -455.04224448 -455.04224448 Force two-norm initial, final = 0.24087 0.029078 Force max component initial, final = 0.231403 0.0236066 Final line search alpha, max atom move = 1.29276e-05 3.05176e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028168 | 0.028168 | 0.028168 | 0.0 | 66.78 Neigh | 0.0093827 | 0.0093827 | 0.0093827 | 0.0 | 22.24 Comm | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.11 Other | | 0.003024 | | | 7.17 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: 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 = 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 : 42581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42581 -455.03765 -455.03765 33.460548 5.09557 3.2547757 92.031299 -455.03765 0 42600 -455.03777 -455.03777 6.8396212 0.92794376 -2.7962652 22.387185 -455.03777 0 42632 -455.03788 -455.03788 -5.3744277 -12.23574 -5.8763816 1.9888385 -455.03788 0 Loop time of 0.0826941 on 1 procs for 51 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 = -455.037646711 -455.037881123 -455.037881123 Force two-norm initial, final = 0.118422 0.0228553 Force max component initial, final = 0.113507 0.0150914 Final line search alpha, max atom move = 1.32355e-05 1.99743e-07 Iterations, force evaluations = 51 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052599 | 0.052599 | 0.052599 | 0.0 | 63.61 Neigh | 0.02173 | 0.02173 | 0.02173 | 0.0 | 26.28 Comm | 0.003125 | 0.003125 | 0.003125 | 0.0 | 3.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.07 Other | | 0.005163 | | | 6.24 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: 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 = 58 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 : 42632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42632 -455.04049 -455.04049 -20.418272 -7.8606117 -13.281975 -40.112231 -455.04049 0 42655 -455.04054 -455.04054 8.8456444 -1.56895 -2.2193229 30.325206 -455.04054 0 Loop time of 0.0406432 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 = -455.040488177 -455.040537561 -455.040537561 Force two-norm initial, final = 0.0546375 0.0381472 Force max component initial, final = 0.0494741 0.037404 Final line search alpha, max atom move = 8.1054e-06 3.03175e-07 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027882 | 0.027882 | 0.027882 | 0.0 | 68.60 Neigh | 0.0086176 | 0.0086176 | 0.0086176 | 0.0 | 21.20 Comm | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002638 | | | 6.49 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: 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 = 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 : 42655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42655 -455.05029 -455.05029 -47.595843 4.4159529 -22.072409 -125.13107 -455.05029 0 42667 -455.0504 -455.0504 12.432126 -3.3680764 30.590012 10.074442 -455.0504 0 Loop time of 0.026509 on 1 procs for 12 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 = -455.050285006 -455.050399338 -455.050399338 Force two-norm initial, final = 0.162839 0.0440476 Force max component initial, final = 0.154333 0.0377278 Final line search alpha, max atom move = 3.19759e-06 1.20638e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018715 | 0.018715 | 0.018715 | 0.0 | 70.60 Neigh | 0.005131 | 0.005131 | 0.005131 | 0.0 | 19.36 Comm | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001711 | | | 6.46 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: 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 = 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 : 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 -455.06761 -455.06761 -88.610702 -2.0103372 -3.1514505 -260.67032 -455.06761 0 42683 -455.06834 -455.06834 28.545921 57.222173 8.2778246 20.137766 -455.06834 0 Loop time of 0.030437 on 1 procs for 16 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 = -455.067605142 -455.068343196 -455.068343196 Force two-norm initial, final = 0.334724 0.0782386 Force max component initial, final = 0.321487 0.0705648 Final line search alpha, max atom move = 1.85829e-06 1.3113e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021503 | 0.021503 | 0.021503 | 0.0 | 70.65 Neigh | 0.0058982 | 0.0058982 | 0.0058982 | 0.0 | 19.38 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.001923 | | | 6.32 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: 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 : 42683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42683 -455.09425 -455.09425 -122.01643 45.843277 -40.65603 -371.23654 -455.09425 0 42700 -455.09552 -455.09552 -0.99597178 5.2424056 -23.220143 14.989822 -455.09552 0 42702 -455.09552 -455.09552 13.909763 13.045183 38.286601 -9.602494 -455.09552 0 Loop time of 0.035697 on 1 procs for 19 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 = -455.094247248 -455.095520987 -455.095520987 Force two-norm initial, final = 0.477407 0.0652273 Force max component initial, final = 0.457795 0.0472086 Final line search alpha, max atom move = 1.51536e-06 7.15379e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027038 | 0.027038 | 0.027038 | 0.0 | 75.74 Neigh | 0.0049808 | 0.0049808 | 0.0049808 | 0.0 | 13.95 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.002468 | | | 6.91 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 = 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 : 42702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42702 -455.13136 -455.13136 -187.14064 -17.103237 -24.519319 -519.79936 -455.13136 0 42710 -455.13288 -455.13288 21.034089 10.405287 2.1132971 50.583684 -455.13288 0 Loop time of 0.0240541 on 1 procs for 8 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 = -455.131358773 -455.132877488 -455.132877488 Force two-norm initial, final = 0.655441 0.0891008 Force max component initial, final = 0.640902 0.0623841 Final line search alpha, max atom move = 8.97914e-07 5.60155e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017308 | 0.017308 | 0.017308 | 0.0 | 71.95 Neigh | 0.004354 | 0.004354 | 0.004354 | 0.0 | 18.10 Comm | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001539 | | | 6.40 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: 15600 ave 15600 max 15600 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 : 42710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42710 -455.17779 -455.17779 -220.43943 -38.666857 -70.204246 -552.44719 -455.17779 0 42800 -455.18527 -455.18527 21.589974 27.494178 34.158507 3.1172366 -455.18527 0 42801 -455.18527 -455.18527 21.589974 27.494178 34.158507 3.1172366 -455.18527 0 Loop time of 0.131412 on 1 procs for 91 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 = -455.177789204 -455.185267254 -455.185267254 Force two-norm initial, final = 0.718198 0.0638681 Force max component initial, final = 0.681033 0.0420988 Final line search alpha, max atom move = 1.91412e-06 8.05821e-08 Iterations, force evaluations = 91 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084004 | 0.084004 | 0.084004 | 0.0 | 63.92 Neigh | 0.034355 | 0.034355 | 0.034355 | 0.0 | 26.14 Comm | 0.004874 | 0.004874 | 0.004874 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.09 Other | | 0.008048 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 81 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 : 42801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42801 -455.24381 -455.24381 -257.16015 -19.310695 -45.920105 -706.24964 -455.24381 0 42866 -455.24923 -455.24923 10.944868 4.0145196 10.763662 18.056422 -455.24923 0 Loop time of 0.091702 on 1 procs for 65 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 = -455.243807433 -455.249227033 -455.249227033 Force two-norm initial, final = 0.903111 0.0345166 Force max component initial, final = 0.870393 0.0222584 Final line search alpha, max atom move = 7.55403e-06 1.6814e-07 Iterations, force evaluations = 65 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06058 | 0.06058 | 0.06058 | 0.0 | 66.06 Neigh | 0.021821 | 0.021821 | 0.021821 | 0.0 | 23.80 Comm | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.005886 | | | 6.42 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 = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42866 -455.31837 -455.31837 -283.93895 -20.799443 -72.983549 -758.03385 -455.31837 0 42900 -455.3241 -455.3241 -22.073392 -34.018539 -38.633312 6.4316756 -455.3241 0 42975 -455.32554 -455.32554 15.732626 14.609927 16.706857 15.881093 -455.32554 0 Loop time of 0.158809 on 1 procs for 109 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 = -455.318365347 -455.32554306 -455.32554306 Force two-norm initial, final = 0.97022 0.035583 Force max component initial, final = 0.933955 0.0205776 Final line search alpha, max atom move = 5.19861e-06 1.06975e-07 Iterations, force evaluations = 109 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098639 | 0.098639 | 0.098639 | 0.0 | 62.11 Neigh | 0.044142 | 0.044142 | 0.044142 | 0.0 | 27.80 Comm | 0.0061352 | 0.0061352 | 0.0061352 | 0.0 | 3.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.09 Other | | 0.009734 | | | 6.13 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: 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 = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42975 -455.40321 -455.40321 -290.62895 7.2923369 -69.165039 -810.01416 -455.40321 0 43000 -455.40894 -455.40894 28.452324 101.61067 16.118929 -32.37263 -455.40894 0 43047 -455.40976 -455.40976 5.4393571 6.4823829 6.2434275 3.5922607 -455.40976 0 Loop time of 0.104275 on 1 procs for 72 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.403212893 -455.409764142 -455.409764142 Force two-norm initial, final = 1.03427 0.0246021 Force max component initial, final = 0.9977 0.00797966 Final line search alpha, max atom move = 1.52588e-05 1.2176e-07 Iterations, force evaluations = 72 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069394 | 0.069394 | 0.069394 | 0.0 | 66.55 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 23.48 Comm | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.09 Other | | 0.00655 | | | 6.28 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 = 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 : 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 -455.49139 -455.49139 -313.15822 -15.951768 -75.943485 -847.57941 -455.49139 0 43085 -455.49801 -455.49801 -18.701962 -5.4216239 -26.167084 -24.517179 -455.49801 0 Loop time of 0.071454 on 1 procs for 38 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 = -455.491394061 -455.498005005 -455.498005005 Force two-norm initial, final = 1.08011 0.0713387 Force max component initial, final = 1.04368 0.0322109 Final line search alpha, max atom move = 2.51445e-06 8.0993e-08 Iterations, force evaluations = 38 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048208 | 0.048208 | 0.048208 | 0.0 | 67.47 Neigh | 0.016005 | 0.016005 | 0.016005 | 0.0 | 22.40 Comm | 0.0024917 | 0.0024917 | 0.0024917 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004694 | | | 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: 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 = 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 : 43085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43085 -455.57961 -455.57961 -349.69969 -74.801959 -98.83142 -875.4657 -455.57961 0 43100 -455.58464 -455.58464 -55.554746 -73.844098 -352.77039 259.95025 -455.58464 0 43148 -455.58822 -455.58822 16.307322 17.368139 -28.613223 60.16705 -455.58822 0 Loop time of 0.098814 on 1 procs for 63 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 = -455.579610892 -455.588224574 -455.588224574 Force two-norm initial, final = 1.11571 0.0942076 Force max component initial, final = 1.07772 0.0740987 Final line search alpha, max atom move = 1.02963e-06 7.62939e-08 Iterations, force evaluations = 63 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064441 | 0.064441 | 0.064441 | 0.0 | 65.21 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 24.80 Comm | 0.0035548 | 0.0035548 | 0.0035548 | 0.0 | 3.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.09 Other | | 0.006205 | | | 6.28 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 = 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 : 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 -455.66617 -455.66617 -319.68127 -115.68477 -81.660476 -761.69858 -455.66617 0 43200 -455.67505 -455.67505 106.34321 -70.9972 200.51523 189.51161 -455.67505 0 43209 -455.67577 -455.67577 -17.418371 -16.2883 -17.457816 -18.508997 -455.67577 0 Loop time of 0.0957789 on 1 procs for 61 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 = -455.666165704 -455.675765154 -455.675765154 Force two-norm initial, final = 0.985663 0.0432816 Force max component initial, final = 0.937389 0.0227858 Final line search alpha, max atom move = 6.43362e-06 1.46595e-07 Iterations, force evaluations = 61 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062057 | 0.062057 | 0.062057 | 0.0 | 64.79 Neigh | 0.023961 | 0.023961 | 0.023961 | 0.0 | 25.02 Comm | 0.0033941 | 0.0033941 | 0.0033941 | 0.0 | 3.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.10 Other | | 0.006249 | | | 6.52 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: 15600 ave 15600 max 15600 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 = 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 : 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 -455.7464 -455.7464 -343.5608 -218.27768 -38.244247 -774.16047 -455.7464 0 43285 -455.7523 -455.7523 16.336846 27.320255 4.5587542 17.131528 -455.7523 0 Loop time of 0.103478 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 = linesearch alpha is zero Energy initial, next-to-last, final = -455.746400284 -455.752301481 -455.752301481 Force two-norm initial, final = 1.01804 0.0445906 Force max component initial, final = 0.952483 0.0336008 Final line search alpha, max atom move = 3.90373e-06 1.31169e-07 Iterations, force evaluations = 76 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073586 | 0.073586 | 0.073586 | 0.0 | 71.11 Neigh | 0.019314 | 0.019314 | 0.019314 | 0.0 | 18.66 Comm | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.10 Other | | 0.007051 | | | 6.81 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43285 -455.80887 -455.80887 -272.18317 -233.7319 23.841477 -606.6591 -455.80887 0 43300 -455.81163 -455.81163 -153.02092 -264.99788 -109.84326 -84.221623 -455.81163 0 43325 -455.81238 -455.81238 24.788907 22.62232 25.767832 25.976568 -455.81238 0 Loop time of 0.0627282 on 1 procs for 40 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 = -455.808867002 -455.812376274 -455.812376274 Force two-norm initial, final = 0.825364 0.065447 Force max component initial, final = 0.746206 0.0319603 Final line search alpha, max atom move = 2.38714e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042143 | 0.042143 | 0.042143 | 0.0 | 67.18 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 22.95 Comm | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.10 Other | | 0.003928 | | | 6.26 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: 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 = 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 : 43325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43325 -455.85004 -455.85004 -191.52783 -260.38161 94.191883 -408.39378 -455.85004 0 43345 -455.85273 -455.85273 43.350633 83.485353 55.686696 -9.120151 -455.85273 0 Loop time of 0.0430858 on 1 procs for 20 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 = -455.850042829 -455.85272974 -455.85272974 Force two-norm initial, final = 0.629524 0.133344 Force max component initial, final = 0.502235 0.102674 Final line search alpha, max atom move = 5.80034e-07 5.95542e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02764 | 0.02764 | 0.02764 | 0.0 | 64.15 Neigh | 0.011235 | 0.011235 | 0.011235 | 0.0 | 26.08 Comm | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.00257 | | | 5.97 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: 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 = 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 : 43345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43345 -455.87096 -455.87096 -71.882385 -175.19829 185.88936 -226.33823 -455.87096 0 43370 -455.87181 -455.87181 67.952323 23.937313 71.804864 108.11479 -455.87181 0 Loop time of 0.0567269 on 1 procs for 25 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 = -455.870964439 -455.871806469 -455.871806469 Force two-norm initial, final = 0.425968 0.167739 Force max component initial, final = 0.278304 0.132961 Final line search alpha, max atom move = 2.77114e-07 3.68453e-08 Iterations, force evaluations = 25 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038858 | 0.038858 | 0.038858 | 0.0 | 68.50 Neigh | 0.01197 | 0.01197 | 0.01197 | 0.0 | 21.10 Comm | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.003816 | | | 6.73 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 = 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 : 43370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43370 -455.8709 -455.8709 74.243701 -156.41458 259.81969 119.326 -455.8709 0 43387 -455.87181 -455.87181 27.197381 44.198959 26.384599 11.008585 -455.87181 0 Loop time of 0.043174 on 1 procs for 17 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 = -455.870898199 -455.871812148 -455.871812148 Force two-norm initial, final = 0.402751 0.0912223 Force max component initial, final = 0.319445 0.0543627 Final line search alpha, max atom move = 1.05288e-06 5.72374e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030557 | 0.030557 | 0.030557 | 0.0 | 70.78 Neigh | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 18.24 Comm | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003204 | | | 7.42 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 = 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 : 43387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43387 -455.85592 -455.85592 139.46185 -57.32112 261.25643 214.45025 -455.85592 0 43397 -455.85623 -455.85623 6.6911872 6.7946253 13.492692 -0.21375597 -455.85623 0 Loop time of 0.02654 on 1 procs for 10 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 = -455.855924319 -455.85622554 -455.85622554 Force two-norm initial, final = 0.425412 0.034825 Force max component initial, final = 0.32122 0.0165874 Final line search alpha, max atom move = 7.62939e-06 1.26552e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019331 | 0.019331 | 0.019331 | 0.0 | 72.84 Neigh | 0.0045218 | 0.0045218 | 0.0045218 | 0.0 | 17.04 Comm | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001783 | | | 6.72 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 = 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 : 43397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43397 -455.83027 -455.83027 183.74599 -53.164146 271.34611 333.05602 -455.83027 0 43400 -455.83036 -455.83036 50.616076 63.376349 62.378591 26.093287 -455.83036 0 43409 -455.8311 -455.8311 46.031554 48.726944 47.640145 41.727573 -455.8311 0 Loop time of 0.039237 on 1 procs for 12 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 = -455.830268157 -455.831097217 -455.831097217 Force two-norm initial, final = 0.54362 0.110858 Force max component initial, final = 0.409531 0.0599366 Final line search alpha, max atom move = 6.23525e-07 3.7372e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027974 | 0.027974 | 0.027974 | 0.0 | 71.29 Neigh | 0.0069458 | 0.0069458 | 0.0069458 | 0.0 | 17.70 Comm | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 3.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002948 | | | 7.51 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: 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 : 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 -455.801 -455.801 240.76443 -3.8750152 296.31499 429.85332 -455.801 0 43439 -455.80248 -455.80248 23.145079 11.609072 29.550402 28.275763 -455.80248 0 Loop time of 0.0587401 on 1 procs for 30 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 = -455.801004063 -455.802484484 -455.802484484 Force two-norm initial, final = 0.65076 0.0612945 Force max component initial, final = 0.5286 0.0363402 Final line search alpha, max atom move = 3.18015e-06 1.15567e-07 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039314 | 0.039314 | 0.039314 | 0.0 | 66.93 Neigh | 0.01322 | 0.01322 | 0.01322 | 0.0 | 22.51 Comm | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004036 | | | 6.87 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: 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 : 43439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43439 -455.77312 -455.77312 205.31253 -45.143493 248.62173 412.45934 -455.77312 0 43475 -455.77434 -455.77434 15.113784 6.5155817 16.83256 21.993209 -455.77434 0 Loop time of 0.0662131 on 1 procs for 36 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 = -455.773116173 -455.774337706 -455.774337706 Force two-norm initial, final = 0.60252 0.0398368 Force max component initial, final = 0.507278 0.0270454 Final line search alpha, max atom move = 5.64193e-06 1.52588e-07 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043539 | 0.043539 | 0.043539 | 0.0 | 65.76 Neigh | 0.015731 | 0.015731 | 0.015731 | 0.0 | 23.76 Comm | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.004473 | | | 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: 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 = 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 : 43475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43475 -455.74946 -455.74946 166.64439 -48.725415 191.18525 357.47334 -455.74946 0 43500 -455.75009 -455.75009 6.6326807 5.6781934 1.7150723 12.504777 -455.75009 0 43501 -455.75009 -455.75009 6.6326807 5.6781934 1.7150723 12.504777 -455.75009 0 Loop time of 0.0440991 on 1 procs for 26 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 = -455.749458162 -455.750087515 -455.750087515 Force two-norm initial, final = 0.508383 0.0229992 Force max component initial, final = 0.439706 0.0153792 Final line search alpha, max atom move = 2.20924e-05 3.39765e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029942 | 0.029942 | 0.029942 | 0.0 | 67.90 Neigh | 0.009681 | 0.009681 | 0.009681 | 0.0 | 21.95 Comm | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 3.53 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.002863 | | | 6.49 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: 15624 ave 15624 max 15624 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 : 43501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43501 -455.73187 -455.73187 123.1153 -35.689504 127.3157 277.71971 -455.73187 0 43520 -455.73236 -455.73236 35.636229 29.797104 74.238182 2.8734015 -455.73236 0 Loop time of 0.040823 on 1 procs for 19 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 = -455.731872748 -455.732359723 -455.732359723 Force two-norm initial, final = 0.385982 0.100427 Force max component initial, final = 0.341641 0.0913342 Final line search alpha, max atom move = 1.13033e-06 1.03238e-07 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027985 | 0.027985 | 0.027985 | 0.0 | 68.55 Neigh | 0.0087669 | 0.0087669 | 0.0087669 | 0.0 | 21.48 Comm | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00264 | | | 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: 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 : 43520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43520 -455.72259 -455.72259 112.0291 10.81307 144.68966 180.58456 -455.72259 0 43558 -455.72312 -455.72312 13.719411 16.460024 19.078418 5.6197916 -455.72312 0 Loop time of 0.0674841 on 1 procs for 38 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 = -455.722592462 -455.723120392 -455.723120392 Force two-norm initial, final = 0.289612 0.034488 Force max component initial, final = 0.222162 0.0234716 Final line search alpha, max atom move = 7.67758e-06 1.80205e-07 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043294 | 0.043294 | 0.043294 | 0.0 | 64.15 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 25.38 Comm | 0.0025275 | 0.0025275 | 0.0025275 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.11 Other | | 0.004465 | | | 6.62 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: 15624 ave 15624 max 15624 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 : 43558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43558 -455.72258 -455.72258 48.196579 24.885493 33.188567 86.515676 -455.72258 0 43559 -455.72258 -455.72258 48.196579 24.885493 33.188567 86.515676 -455.72258 0 Loop time of 0.0142632 on 1 procs for 1 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 = -455.722578122 -455.722578122 -455.722578122 Force two-norm initial, final = 0.119643 0.119643 Force max component initial, final = 0.106442 0.106442 Final line search alpha, max atom move = 7.16767e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011644 | 0.011644 | 0.011644 | 0.0 | 81.63 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 7.30 Comm | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.15 Other | | 0.001138 | | | 7.98 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: 15624 ave 15624 max 15624 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 : 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 -455.73093 -455.73093 40.924421 59.238268 -8.262222 71.797217 -455.73093 0 43560 -455.73093 -455.73093 40.924421 59.238268 -8.262222 71.797217 -455.73093 0 Loop time of 0.016963 on 1 procs for 1 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 = -455.73093445 -455.73093445 -455.73093445 Force two-norm initial, final = 0.11738 0.11738 Force max component initial, final = 0.0883334 0.0883334 Final line search alpha, max atom move = 8.63704e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01389 | 0.01389 | 0.01389 | 0.0 | 81.88 Neigh | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 6.33 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001446 | | | 8.53 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: 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 : 43560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43560 -455.74711 -455.74711 -8.1731934 112.74042 -102.69794 -34.562061 -455.74711 0 43570 -455.74734 -455.74734 23.558013 41.248182 13.892204 15.533653 -455.74734 0 Loop time of 0.024642 on 1 procs for 10 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.747113662 -455.747340812 -455.747340812 Force two-norm initial, final = 0.202179 0.0587863 Force max component initial, final = 0.138707 0.0507413 Final line search alpha, max atom move = 2.01153e-06 1.02067e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019313 | 0.019313 | 0.019313 | 0.0 | 78.37 Neigh | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 10.68 Comm | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001891 | | | 7.67 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: 15600 ave 15600 max 15600 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43570 -455.76965 -455.76965 -65.84429 103.14259 -128.75484 -171.92062 -455.76965 0 43581 -455.76999 -455.76999 39.623423 26.109846 42.711544 50.04888 -455.76999 0 Loop time of 0.0298381 on 1 procs for 11 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 = -455.769651786 -455.769992044 -455.769992044 Force two-norm initial, final = 0.301481 0.0901616 Force max component initial, final = 0.211512 0.0615796 Final line search alpha, max atom move = 1.02294e-06 6.29922e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02117 | 0.02117 | 0.02117 | 0.0 | 70.95 Neigh | 0.0054066 | 0.0054066 | 0.0054066 | 0.0 | 18.12 Comm | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002191 | | | 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: 15600 ave 15600 max 15600 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 : 43581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43581 -455.79566 -455.79566 -85.493406 82.139211 -139.84519 -198.77424 -455.79566 0 43600 -455.79656 -455.79656 2.0428544 -55.900881 55.64215 6.3872945 -455.79656 0 43611 -455.79659 -455.79659 -6.837564 -8.011007 -3.3580832 -9.1436018 -455.79659 0 Loop time of 0.050055 on 1 procs for 30 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 = -455.795657448 -455.796592999 -455.796592999 Force two-norm initial, final = 0.332723 0.0185836 Force max component initial, final = 0.244533 0.0112493 Final line search alpha, max atom move = 3.05176e-05 3.43302e-07 Iterations, force evaluations = 30 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034674 | 0.034674 | 0.034674 | 0.0 | 69.27 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 20.03 Comm | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 3.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.13 Other | | 0.003435 | | | 6.86 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: 15624 ave 15624 max 15624 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 : 43611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43611 -455.82302 -455.82302 -156.11215 37.464212 -216.04311 -289.75756 -455.82302 0 43621 -455.82372 -455.82372 1.246799 -8.8053972 71.571124 -59.025329 -455.82372 0 Loop time of 0.030225 on 1 procs for 10 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 = -455.823024759 -455.823716759 -455.823716759 Force two-norm initial, final = 0.457378 0.118342 Force max component initial, final = 0.356441 0.088053 Final line search alpha, max atom move = 4.88725e-07 4.30337e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022954 | 0.022954 | 0.022954 | 0.0 | 75.94 Neigh | 0.0039475 | 0.0039475 | 0.0039475 | 0.0 | 13.06 Comm | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002309 | | | 7.64 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: 15624 ave 15624 max 15624 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 : 43621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43621 -455.84687 -455.84687 -148.01779 30.92916 -151.5369 -323.44564 -455.84687 0 43649 -455.84804 -455.84804 53.437982 113.80787 14.947004 31.559068 -455.84804 0 Loop time of 0.0555241 on 1 procs for 28 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 = -455.846869172 -455.848041108 -455.848041108 Force two-norm initial, final = 0.453303 0.147512 Force max component initial, final = 0.397843 0.139957 Final line search alpha, max atom move = 4.77481e-07 6.68268e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040679 | 0.040679 | 0.040679 | 0.0 | 73.26 Neigh | 0.0085897 | 0.0085897 | 0.0085897 | 0.0 | 15.47 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.09 Other | | 0.004351 | | | 7.84 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: 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 = 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 : 43649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43649 -455.86426 -455.86426 -56.769363 185.15662 -198.62737 -156.83734 -455.86426 0 43662 -455.86473 -455.86473 34.528555 35.541951 38.971905 29.071809 -455.86473 0 Loop time of 0.03934 on 1 procs for 13 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 = -455.864256449 -455.864730281 -455.864730281 Force two-norm initial, final = 0.392294 0.0807058 Force max component initial, final = 0.244284 0.0479393 Final line search alpha, max atom move = 1.0495e-06 5.03124e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02885 | 0.02885 | 0.02885 | 0.0 | 73.33 Neigh | 0.0059869 | 0.0059869 | 0.0059869 | 0.0 | 15.22 Comm | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.003149 | | | 8.00 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 = 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 : 43662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43662 -455.86889 -455.86889 7.0065885 180.26531 -141.2471 -17.998449 -455.86889 0 43670 -455.86913 -455.86913 21.142357 21.713719 13.472583 28.240768 -455.86913 0 Loop time of 0.0287061 on 1 procs for 8 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 = -455.868886551 -455.869125269 -455.869125269 Force two-norm initial, final = 0.284266 0.0565852 Force max component initial, final = 0.221688 0.034731 Final line search alpha, max atom move = 3.38632e-06 1.1761e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022219 | 0.022219 | 0.022219 | 0.0 | 77.40 Neigh | 0.003063 | 0.003063 | 0.003063 | 0.0 | 10.67 Comm | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002486 | | | 8.66 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: 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 = 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 : 43670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43670 -455.85585 -455.85585 101.79157 251.32046 -118.07726 172.1315 -455.85585 0 43684 -455.85613 -455.85613 82.478565 34.840152 92.977566 119.61798 -455.85613 0 Loop time of 0.02896 on 1 procs for 14 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 = -455.85585444 -455.856133624 -455.856133624 Force two-norm initial, final = 0.40525 0.19146 Force max component initial, final = 0.309068 0.1471 Final line search alpha, max atom move = 2.59327e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021549 | 0.021549 | 0.021549 | 0.0 | 74.41 Neigh | 0.0042825 | 0.0042825 | 0.0042825 | 0.0 | 14.79 Comm | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002089 | | | 7.21 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 = 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 : 43684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43684 -455.82162 -455.82162 264.75819 309.55602 12.699885 472.01865 -455.82162 0 43700 -455.82271 -455.82271 31.66801 7.1224515 53.704567 34.177013 -455.82271 0 43701 -455.82271 -455.82271 31.66801 7.1224515 53.704567 34.177013 -455.82271 0 Loop time of 0.0345359 on 1 procs for 17 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.821619502 -455.822711801 -455.822711801 Force two-norm initial, final = 0.705258 0.0805911 Force max component initial, final = 0.580484 0.0660739 Final line search alpha, max atom move = 1.15468e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02503 | 0.02503 | 0.02503 | 0.0 | 72.47 Neigh | 0.0057664 | 0.0057664 | 0.0057664 | 0.0 | 16.70 Comm | 0.001195 | 0.001195 | 0.001195 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002498 | | | 7.23 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: 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 : 43701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43701 -455.76604 -455.76604 288.99355 266.90051 16.884323 583.19583 -455.76604 0 43775 -455.76919 -455.76919 12.874068 -3.663984 16.963627 25.322562 -455.76919 0 Loop time of 0.111154 on 1 procs for 74 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 = -455.766044805 -455.769193248 -455.769193248 Force two-norm initial, final = 0.813169 0.0393226 Force max component initial, final = 0.71731 0.031141 Final line search alpha, max atom move = 4.68073e-06 1.45762e-07 Iterations, force evaluations = 74 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071135 | 0.071135 | 0.071135 | 0.0 | 64.00 Neigh | 0.02838 | 0.02838 | 0.02838 | 0.0 | 25.53 Comm | 0.0042238 | 0.0042238 | 0.0042238 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.08 Other | | 0.007322 | | | 6.59 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: 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 = 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 : 43775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43775 -455.69366 -455.69366 320.49861 201.23815 20.718237 739.53943 -455.69366 0 43800 -455.69809 -455.69809 -1.3953614 8.911337 7.6174005 -20.714822 -455.69809 0 43808 -455.69821 -455.69821 11.895725 6.8137321 -1.1795423 30.052987 -455.69821 0 Loop time of 0.056509 on 1 procs for 33 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 = -455.693661003 -455.698213376 -455.698213376 Force two-norm initial, final = 0.976382 0.0464771 Force max component initial, final = 0.909766 0.0369611 Final line search alpha, max atom move = 3.72484e-06 1.37674e-07 Iterations, force evaluations = 33 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035113 | 0.035113 | 0.035113 | 0.0 | 62.14 Neigh | 0.015673 | 0.015673 | 0.015673 | 0.0 | 27.73 Comm | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 3.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.10 Other | | 0.003495 | | | 6.19 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: 15624 ave 15624 max 15624 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 : 43808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43808 -455.60795 -455.60795 349.37663 141.51259 35.085081 871.53222 -455.60795 0 43866 -455.61571 -455.61571 19.97777 7.4079824 36.906746 15.618582 -455.61571 0 Loop time of 0.0977089 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 = -455.607952015 -455.61570609 -455.61570609 Force two-norm initial, final = 1.12849 0.0591427 Force max component initial, final = 1.07236 0.0454266 Final line search alpha, max atom move = 2.27453e-06 1.03324e-07 Iterations, force evaluations = 58 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06449 | 0.06449 | 0.06449 | 0.0 | 66.00 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 23.06 Comm | 0.0036185 | 0.0036185 | 0.0036185 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.09 Other | | 0.006976 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 43866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43866 -455.52032 -455.52032 360.59427 72.12224 97.707682 911.95288 -455.52032 0 43900 -455.52603 -455.52603 13.751472 23.70807 -8.0819779 25.628324 -455.52603 0 43908 -455.52614 -455.52614 18.428827 17.922967 21.603467 15.760046 -455.52614 0 Loop time of 0.0727081 on 1 procs for 42 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 = -455.520316929 -455.526139584 -455.526139584 Force two-norm initial, final = 1.16705 0.0501833 Force max component initial, final = 1.12235 0.0265956 Final line search alpha, max atom move = 4.38972e-06 1.16747e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043485 | 0.043485 | 0.043485 | 0.0 | 59.81 Neigh | 0.02182 | 0.02182 | 0.02182 | 0.0 | 30.01 Comm | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 3.98 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.004426 | | | 6.09 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: 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 = 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 : 43908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43908 -455.42745 -455.42745 356.83988 27.73616 96.486302 946.29719 -455.42745 0 44000 -455.43649 -455.43649 -22.954267 52.711197 -47.233799 -74.340199 -455.43649 0 44006 -455.4365 -455.4365 -5.789102 -1.1361134 -2.8958697 -13.335323 -455.4365 0 Loop time of 0.127717 on 1 procs for 98 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.427445596 -455.43650187 -455.43650187 Force two-norm initial, final = 1.20881 0.0212905 Force max component initial, final = 1.16491 0.0164109 Final line search alpha, max atom move = 1.52588e-05 2.50411e-07 Iterations, force evaluations = 98 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085375 | 0.085375 | 0.085375 | 0.0 | 66.85 Neigh | 0.02873 | 0.02873 | 0.02873 | 0.0 | 22.50 Comm | 0.0047045 | 0.0047045 | 0.0047045 | 0.0 | 3.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.09 Other | | 0.008768 | | | 6.87 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: 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 = 73 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 : 44006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44006 -455.34199 -455.34199 319.24669 -19.003459 77.548143 899.1954 -455.34199 0 44045 -455.34863 -455.34863 21.931553 19.837538 14.740497 31.216625 -455.34863 0 Loop time of 0.0614049 on 1 procs for 39 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 = -455.341990641 -455.348628949 -455.348628949 Force two-norm initial, final = 1.1502 0.0569216 Force max component initial, final = 1.10722 0.0384261 Final line search alpha, max atom move = 2.9624e-06 1.13834e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039108 | 0.039108 | 0.039108 | 0.0 | 63.69 Neigh | 0.015907 | 0.015907 | 0.015907 | 0.0 | 25.90 Comm | 0.0024245 | 0.0024245 | 0.0024245 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.003918 | | | 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: 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 = 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 : 44045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44045 -455.26105 -455.26105 338.50908 8.91611 95.129801 911.48134 -455.26105 0 44100 -455.26923 -455.26923 -2.2379687 8.0377937 12.220345 -26.972045 -455.26923 0 44152 -455.26994 -455.26994 20.246424 32.203655 15.093543 13.442074 -455.26994 0 Loop time of 0.140645 on 1 procs for 107 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 = -455.261051002 -455.269937342 -455.269937342 Force two-norm initial, final = 1.16672 0.0488155 Force max component initial, final = 1.12263 0.0396851 Final line search alpha, max atom move = 4.22908e-06 1.67832e-07 Iterations, force evaluations = 107 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093879 | 0.093879 | 0.093879 | 0.0 | 66.75 Neigh | 0.032036 | 0.032036 | 0.032036 | 0.0 | 22.78 Comm | 0.0051363 | 0.0051363 | 0.0051363 | 0.0 | 3.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.10 Other | | 0.009438 | | | 6.71 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 : 44152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44152 -455.27 -455.27 19.922435 32.088899 15.033183 12.645224 -455.27 0 44153 -455.27 -455.27 19.922435 32.088899 15.033183 12.645224 -455.27 0 Loop time of 0.014008 on 1 procs for 1 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 = -455.270004044 -455.270004044 -455.270004044 Force two-norm initial, final = 0.0483696 0.0483696 Force max component initial, final = 0.0395334 0.0395334 Final line search alpha, max atom move = 3.85972e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012449 | 0.012449 | 0.012449 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.13 Other | | 0.00117 | | | 8.35 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44153 -455.19611 -455.19611 322.10913 53.59043 92.198482 820.53847 -455.19611 0 44200 -455.20128 -455.20128 -28.444826 -7.0292291 -42.414775 -35.890474 -455.20128 0 44217 -455.20173 -455.20173 39.934124 50.239706 24.580701 44.981964 -455.20173 0 Loop time of 0.0968468 on 1 procs for 64 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 = -455.196110361 -455.20173179 -455.20173179 Force two-norm initial, final = 1.04862 0.0901673 Force max component initial, final = 1.0109 0.0619223 Final line search alpha, max atom move = 9.18428e-07 5.68712e-08 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061004 | 0.061004 | 0.061004 | 0.0 | 62.99 Neigh | 0.026159 | 0.026159 | 0.026159 | 0.0 | 27.01 Comm | 0.0035691 | 0.0035691 | 0.0035691 | 0.0 | 3.69 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.08 Other | | 0.006018 | | | 6.21 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: 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 = 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 : 44217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44217 -455.14189 -455.14189 314.6635 87.436598 95.987088 760.5668 -455.14189 0 44290 -455.1465 -455.1465 17.032751 20.022188 10.871263 20.204803 -455.1465 0 Loop time of 0.102059 on 1 procs for 73 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 = -455.141891521 -455.146495979 -455.146495979 Force two-norm initial, final = 0.977585 0.0401542 Force max component initial, final = 0.937256 0.0248949 Final line search alpha, max atom move = 6.63145e-06 1.65089e-07 Iterations, force evaluations = 73 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065336 | 0.065336 | 0.065336 | 0.0 | 64.02 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 26.17 Comm | 0.003669 | 0.003669 | 0.003669 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.09 Other | | 0.006255 | | | 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: 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 = 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 : 44290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44290 -455.10164 -455.10164 244.98951 51.410195 72.36902 611.18932 -455.10164 0 44300 -455.10339 -455.10339 12.975625 29.146513 23.488512 -13.708149 -455.10339 0 44331 -455.10416 -455.10416 48.933267 69.201693 28.155659 49.442448 -455.10416 0 Loop time of 0.0668042 on 1 procs for 41 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 = -455.101642157 -455.104160057 -455.104160057 Force two-norm initial, final = 0.779805 0.111363 Force max component initial, final = 0.753384 0.0853296 Final line search alpha, max atom move = 5.56609e-07 4.74952e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041918 | 0.041918 | 0.041918 | 0.0 | 62.75 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 27.40 Comm | 0.0024779 | 0.0024779 | 0.0024779 | 0.0 | 3.71 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 | | 0.004036 | | | 6.04 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: 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 = 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 : 44331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44331 -455.07173 -455.07173 224.42231 86.407358 76.495652 510.36393 -455.07173 0 44391 -455.07389 -455.07389 -12.932764 -7.9208781 -13.213966 -17.663449 -455.07389 0 Loop time of 0.0840909 on 1 procs for 60 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.071725364 -455.073885808 -455.073885808 Force two-norm initial, final = 0.659379 0.0368713 Force max component initial, final = 0.629223 0.0217752 Final line search alpha, max atom move = 6.74473e-06 1.46868e-07 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053024 | 0.053024 | 0.053024 | 0.0 | 63.06 Neigh | 0.022939 | 0.022939 | 0.022939 | 0.0 | 27.28 Comm | 0.003057 | 0.003057 | 0.003057 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.08 Other | | 0.005 | | | 5.95 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: 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 = 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 : 44391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44391 -455.05256 -455.05256 106.87619 -2.386524 19.321442 303.69365 -455.05256 0 44400 -455.05321 -455.05321 -41.443653 -37.078321 -44.666034 -42.586602 -455.05321 0 44431 -455.05352 -455.05352 20.312973 8.1375635 27.550941 25.250415 -455.05352 0 Loop time of 0.0604811 on 1 procs for 40 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 = -455.052561808 -455.053515435 -455.053515435 Force two-norm initial, final = 0.389968 0.0530971 Force max component initial, final = 0.374497 0.0339789 Final line search alpha, max atom move = 3.86915e-06 1.3147e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04372 | 0.04372 | 0.04372 | 0.0 | 72.29 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 17.24 Comm | 0.0020077 | 0.0020077 | 0.0020077 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004254 | | | 7.03 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: 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 = 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 : 44431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44431 -455.04144 -455.04144 89.366796 8.5489301 44.916416 214.63504 -455.04144 0 44465 -455.04181 -455.04181 14.468321 24.083045 26.444534 -7.1226165 -455.04181 0 Loop time of 0.0607409 on 1 procs for 34 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 = -455.041441417 -455.041808765 -455.041808765 Force two-norm initial, final = 0.274756 0.0490072 Force max component initial, final = 0.264702 0.0326159 Final line search alpha, max atom move = 2.54838e-06 8.31177e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039713 | 0.039713 | 0.039713 | 0.0 | 65.38 Neigh | 0.014719 | 0.014719 | 0.014719 | 0.0 | 24.23 Comm | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.00403 | | | 6.63 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: 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 : 44465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44465 -455.03751 -455.03751 38.935716 25.180563 30.662184 60.964402 -455.03751 0 44466 -455.03751 -455.03751 38.935716 25.180563 30.662184 60.964402 -455.03751 0 Loop time of 0.0152941 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 = -455.03750685 -455.03750685 -455.03750685 Force two-norm initial, final = 0.0961031 0.0961031 Force max component initial, final = 0.0751901 0.0751901 Final line search alpha, max atom move = 1.01468e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013044 | 0.013044 | 0.013044 | 0.0 | 85.29 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 4.59 Comm | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001125 | | | 7.36 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: 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 : 44466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44466 -455.04048 -455.04048 22.091547 29.612472 22.581892 14.080277 -455.04048 0 44467 -455.04048 -455.04048 22.091547 29.612472 22.581892 14.080277 -455.04048 0 Loop time of 0.0129111 on 1 procs for 1 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 = -455.040477144 -455.040477144 -455.040477144 Force two-norm initial, final = 0.0544418 0.0544418 Force max component initial, final = 0.0365224 0.0365224 Final line search alpha, max atom move = 4.17793e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011502 | 0.011502 | 0.011502 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.12 Other | | 0.001067 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44467 -455.05073 -455.05073 -37.527293 35.168577 1.6048835 -149.35534 -455.05073 0 44472 -455.05075 -455.05075 45.209804 51.953519 61.124111 22.551782 -455.05075 0 Loop time of 0.021554 on 1 procs for 5 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 = -455.050730484 -455.050752954 -455.050752954 Force two-norm initial, final = 0.191971 0.107273 Force max component initial, final = 0.184207 0.075383 Final line search alpha, max atom move = 7.19443e-07 5.42337e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014947 | 0.014947 | 0.014947 | 0.0 | 69.35 Neigh | 0.0044661 | 0.0044661 | 0.0044661 | 0.0 | 20.72 Comm | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.00135 | | | 6.26 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: 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 = 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 : 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 -455.06838 -455.06838 -57.994541 53.056891 26.679634 -253.72015 -455.06838 0 44500 -455.0693 -455.0693 28.761675 23.730386 25.476709 37.077931 -455.0693 0 44501 -455.0693 -455.0693 28.761675 23.730386 25.476709 37.077931 -455.0693 0 Loop time of 0.0561981 on 1 procs for 29 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.068378206 -455.069298783 -455.069298783 Force two-norm initial, final = 0.33837 0.0657348 Force max component initial, final = 0.312908 0.045732 Final line search alpha, max atom move = 1.63888e-06 7.49494e-08 Iterations, force evaluations = 29 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035837 | 0.035837 | 0.035837 | 0.0 | 63.77 Neigh | 0.014867 | 0.014867 | 0.014867 | 0.0 | 26.45 Comm | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003319 | | | 5.91 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: 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 : 44501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44501 -455.09597 -455.09597 -125.48255 11.554696 -24.524763 -363.4776 -455.09597 0 44524 -455.09726 -455.09726 14.005738 -0.54658078 10.631075 31.932719 -455.09726 0 Loop time of 0.045404 on 1 procs for 23 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 = -455.095968957 -455.097259272 -455.097259272 Force two-norm initial, final = 0.462546 0.0461298 Force max component initial, final = 0.448222 0.0393832 Final line search alpha, max atom move = 3.62604e-06 1.42805e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032406 | 0.032406 | 0.032406 | 0.0 | 71.37 Neigh | 0.0081329 | 0.0081329 | 0.0081329 | 0.0 | 17.91 Comm | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003262 | | | 7.18 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 = 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 : 44524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44524 -455.1335 -455.1335 -187.95512 -30.418213 -51.874061 -481.57308 -455.1335 0 44577 -455.13632 -455.13632 4.0142454 -9.818655 -9.1997635 31.061155 -455.13632 0 Loop time of 0.085454 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 = -455.133497276 -455.136321891 -455.136321891 Force two-norm initial, final = 0.620187 0.0436371 Force max component initial, final = 0.593769 0.0383025 Final line search alpha, max atom move = 3.98376e-06 1.52588e-07 Iterations, force evaluations = 53 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056486 | 0.056486 | 0.056486 | 0.0 | 66.10 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 23.83 Comm | 0.0030854 | 0.0030854 | 0.0030854 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.005446 | | | 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: 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 = 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 : 44577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44577 -455.18427 -455.18427 -245.56491 -56.78584 -83.245632 -596.66325 -455.18427 0 44600 -455.18717 -455.18717 26.397498 15.093688 54.891657 9.2071499 -455.18717 0 44601 -455.18717 -455.18717 26.397498 15.093688 54.891657 9.2071499 -455.18717 0 Loop time of 0.0481791 on 1 procs for 24 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 = -455.184265964 -455.187170415 -455.187170415 Force two-norm initial, final = 0.767791 0.0789307 Force max component initial, final = 0.735517 0.0676486 Final line search alpha, max atom move = 1.29663e-06 8.77156e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033103 | 0.033103 | 0.033103 | 0.0 | 68.71 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 21.35 Comm | 0.001682 | 0.001682 | 0.001682 | 0.0 | 3.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003049 | | | 6.33 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: 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 : 44601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44601 -455.24564 -455.24564 -251.15712 -31.100759 -24.151196 -698.2194 -455.24564 0 44699 -455.25269 -455.25269 5.82383 -25.135877 6.266875 36.340492 -455.25269 0 Loop time of 0.13475 on 1 procs for 98 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 = -455.245637343 -455.252689565 -455.252689565 Force two-norm initial, final = 0.887189 0.0558462 Force max component initial, final = 0.860487 0.0447974 Final line search alpha, max atom move = 3.40618e-06 1.52588e-07 Iterations, force evaluations = 98 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092965 | 0.092965 | 0.092965 | 0.0 | 68.99 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 20.64 Comm | 0.0046685 | 0.0046685 | 0.0046685 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.09 Other | | 0.00919 | | | 6.82 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: 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 = 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 : 44699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44699 -455.32287 -455.32287 -290.45165 -47.532373 -77.601703 -746.22086 -455.32287 0 44700 -455.32306 -455.32306 253.02839 421.23429 395.88759 -58.036702 -455.32306 0 44740 -455.32849 -455.32849 28.823845 42.600094 -1.5608128 45.432254 -455.32849 0 Loop time of 0.0769119 on 1 procs for 41 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 = -455.322874765 -455.328486374 -455.328486374 Force two-norm initial, final = 0.9574 0.0836991 Force max component initial, final = 0.919386 0.055989 Final line search alpha, max atom move = 1.36266e-06 7.62939e-08 Iterations, force evaluations = 41 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049636 | 0.049636 | 0.049636 | 0.0 | 64.54 Neigh | 0.019416 | 0.019416 | 0.019416 | 0.0 | 25.24 Comm | 0.0028963 | 0.0028963 | 0.0028963 | 0.0 | 3.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.004887 | | | 6.35 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: 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 = 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 : 44740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44740 -455.40619 -455.40619 -277.70961 35.04923 -87.61734 -780.56071 -455.40619 0 44800 -455.41278 -455.41278 -66.601681 -136.37994 -15.322283 -48.102816 -455.41278 0 44830 -455.4134 -455.4134 -15.823019 -19.538862 -45.575375 17.645181 -455.4134 0 Loop time of 0.116657 on 1 procs for 90 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 = -455.406194897 -455.413402341 -455.413402341 Force two-norm initial, final = 0.997654 0.0677794 Force max component initial, final = 0.961403 0.0561188 Final line search alpha, max atom move = 1.96756e-06 1.10417e-07 Iterations, force evaluations = 90 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080343 | 0.080343 | 0.080343 | 0.0 | 68.87 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 20.99 Comm | 0.0041175 | 0.0041175 | 0.0041175 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.09 Other | | 0.007591 | | | 6.51 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 = 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 : 44830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44830 -455.49524 -455.49524 -335.31588 -43.422573 -127.57266 -834.9524 -455.49524 0 44853 -455.50117 -455.50117 66.831261 37.379801 85.316632 77.797351 -455.50117 0 Loop time of 0.042074 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 = -455.495243726 -455.501173748 -455.501173748 Force two-norm initial, final = 1.07446 0.160342 Force max component initial, final = 1.02813 0.105025 Final line search alpha, max atom move = 3.3472e-07 3.51541e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029208 | 0.029208 | 0.029208 | 0.0 | 69.42 Neigh | 0.0088844 | 0.0088844 | 0.0088844 | 0.0 | 21.12 Comm | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002547 | | | 6.05 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: 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 = 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 : 44853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44853 -455.58181 -455.58181 -262.97585 -34.804036 12.611452 -766.73497 -455.58181 0 44900 -455.59144 -455.59144 -204.15239 -391.50465 -167.68919 -53.26332 -455.59144 0 44904 -455.59153 -455.59153 19.858506 12.089681 40.594471 6.8913653 -455.59153 0 Loop time of 0.079622 on 1 procs for 51 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 = -455.581807041 -455.591532184 -455.591532184 Force two-norm initial, final = 0.978279 0.0669369 Force max component initial, final = 0.943818 0.0499538 Final line search alpha, max atom move = 1.52729e-06 7.62939e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055733 | 0.055733 | 0.055733 | 0.0 | 70.00 Neigh | 0.015781 | 0.015781 | 0.015781 | 0.0 | 19.82 Comm | 0.0026803 | 0.0026803 | 0.0026803 | 0.0 | 3.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.005346 | | | 6.71 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: 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 = 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 : 44904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44904 -455.66828 -455.66828 -313.68885 -123.2404 -11.706507 -806.11964 -455.66828 0 44991 -455.67932 -455.67932 16.490866 -14.367056 30.350841 33.488813 -455.67932 0 Loop time of 0.154125 on 1 procs for 87 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 = -455.668279109 -455.67932424 -455.67932424 Force two-norm initial, final = 1.04204 0.0630253 Force max component initial, final = 0.992048 0.0412293 Final line search alpha, max atom move = 1.92308e-06 7.92875e-08 Iterations, force evaluations = 87 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085423 | 0.085423 | 0.085423 | 0.0 | 55.42 Neigh | 0.053797 | 0.053797 | 0.053797 | 0.0 | 34.91 Comm | 0.006134 | 0.006134 | 0.006134 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.08 Other | | 0.00865 | | | 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 = 118 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44991 -455.74982 -455.74982 -310.52749 -220.44417 10.388005 -721.5263 -455.74982 0 45000 -455.75324 -455.75324 274.10757 133.25879 311.23155 377.83235 -455.75324 0 45066 -455.75532 -455.75532 6.3718952 4.8432086 4.4509999 9.8214769 -455.75532 0 Loop time of 0.118926 on 1 procs for 75 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 = -455.749815556 -455.755323641 -455.755323641 Force two-norm initial, final = 0.957499 0.0240565 Force max component initial, final = 0.887696 0.0120874 Final line search alpha, max atom move = 1.26237e-05 1.52588e-07 Iterations, force evaluations = 75 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075484 | 0.075484 | 0.075484 | 0.0 | 63.47 Neigh | 0.031538 | 0.031538 | 0.031538 | 0.0 | 26.52 Comm | 0.0043781 | 0.0043781 | 0.0043781 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.11 Other | | 0.00738 | | | 6.21 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 = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45066 -455.81168 -455.81168 -282.28796 -260.19397 25.360523 -612.03045 -455.81168 0 45100 -455.815 -455.815 1.1581143 -9.918 -7.5455004 20.937843 -455.815 0 Loop time of 0.050813 on 1 procs for 34 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 = -455.811682266 -455.815003853 -455.815003853 Force two-norm initial, final = 0.842713 0.046902 Force max component initial, final = 0.75281 0.0257614 Final line search alpha, max atom move = 2.96156e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038685 | 0.038685 | 0.038685 | 0.0 | 76.13 Neigh | 0.0069706 | 0.0069706 | 0.0069706 | 0.0 | 13.72 Comm | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003573 | | | 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: 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 : 45100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45100 -455.85246 -455.85246 -214.36529 -296.74383 63.826445 -410.17847 -455.85246 0 45124 -455.85453 -455.85453 74.140561 74.181337 88.016469 60.223877 -455.85453 0 Loop time of 0.048398 on 1 procs for 24 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 = -455.852463389 -455.854531543 -455.854531543 Force two-norm initial, final = 0.645514 0.165392 Force max component initial, final = 0.504432 0.108192 Final line search alpha, max atom move = 2.67175e-07 2.89061e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033834 | 0.033834 | 0.033834 | 0.0 | 69.91 Neigh | 0.0094757 | 0.0094757 | 0.0094757 | 0.0 | 19.58 Comm | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.10 Other | | 0.003369 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45124 -455.87197 -455.87197 -36.503589 -182.81518 221.34407 -148.03965 -455.87197 0 45134 -455.87232 -455.87232 43.346423 52.513385 42.142316 35.383568 -455.87232 0 Loop time of 0.0249491 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 = -455.871967423 -455.872318508 -455.872318508 Force two-norm initial, final = 0.403741 0.103135 Force max component initial, final = 0.272157 0.0645825 Final line search alpha, max atom move = 6.93079e-07 4.47608e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019337 | 0.019337 | 0.019337 | 0.0 | 77.51 Neigh | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 12.04 Comm | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001776 | | | 7.12 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 = 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 : 45134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45134 -455.87071 -455.87071 54.329565 -123.60925 231.37484 55.223113 -455.87071 0 45138 -455.87078 -455.87078 8.433056 19.867312 -2.5198122 7.9516686 -455.87078 0 Loop time of 0.017009 on 1 procs for 4 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 = -455.87070567 -455.870778055 -455.870778055 Force two-norm initial, final = 0.331977 0.0476816 Force max component initial, final = 0.284476 0.0244344 Final line search alpha, max atom move = 4.21025e-06 1.02875e-07 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014577 | 0.014577 | 0.014577 | 0.0 | 85.70 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 4.17 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001253 | | | 7.37 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 : 45138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45138 -455.85455 -455.85455 124.34372 -77.03192 232.25229 217.81078 -455.85455 0 45150 -455.85483 -455.85483 37.054916 31.261178 34.273049 45.630521 -455.85483 0 Loop time of 0.030935 on 1 procs for 12 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 = -455.854547413 -455.854831301 -455.854831301 Force two-norm initial, final = 0.406529 0.0865855 Force max component initial, final = 0.285563 0.0561009 Final line search alpha, max atom move = 1.07028e-06 6.00439e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02239 | 0.02239 | 0.02239 | 0.0 | 72.38 Neigh | 0.0052531 | 0.0052531 | 0.0052531 | 0.0 | 16.98 Comm | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002225 | | | 7.19 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: 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 : 45150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45150 -455.8292 -455.8292 214.42876 -24.549895 288.33349 379.50268 -455.8292 0 45162 -455.82976 -455.82976 31.243704 27.614669 28.076627 38.039815 -455.82976 0 Loop time of 0.035105 on 1 procs for 12 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 = -455.829198525 -455.829758978 -455.829758978 Force two-norm initial, final = 0.592912 0.0761381 Force max component initial, final = 0.466637 0.0467688 Final line search alpha, max atom move = 1.33365e-06 6.23733e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024914 | 0.024914 | 0.024914 | 0.0 | 70.97 Neigh | 0.0062785 | 0.0062785 | 0.0062785 | 0.0 | 17.88 Comm | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002708 | | | 7.72 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 = 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 : 45162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45162 -455.79986 -455.79986 224.67957 -24.768441 273.84571 424.96144 -455.79986 0 45191 -455.80111 -455.80111 18.700119 26.133671 7.3834089 22.583278 -455.80111 0 Loop time of 0.0469222 on 1 procs for 29 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 = -455.799860963 -455.801113599 -455.801113599 Force two-norm initial, final = 0.631449 0.0456849 Force max component initial, final = 0.522592 0.03215 Final line search alpha, max atom move = 4.74613e-06 1.52588e-07 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033434 | 0.033434 | 0.033434 | 0.0 | 71.25 Neigh | 0.0086274 | 0.0086274 | 0.0086274 | 0.0 | 18.39 Comm | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.003213 | | | 6.85 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: 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 : 45191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45191 -455.77179 -455.77179 200.38905 -30.522759 225.65861 406.0313 -455.77179 0 45200 -455.77267 -455.77267 -49.940714 -16.000437 -65.128774 -68.692931 -455.77267 0 45210 -455.77284 -455.77284 27.762255 31.468054 20.435749 31.382963 -455.77284 0 Loop time of 0.0490179 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 = -455.771788915 -455.772842975 -455.772842975 Force two-norm initial, final = 0.58409 0.0658424 Force max component initial, final = 0.499376 0.0387154 Final line search alpha, max atom move = 2.12044e-06 8.20937e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033282 | 0.033282 | 0.033282 | 0.0 | 67.90 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 21.11 Comm | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003563 | | | 7.27 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45210 -455.74767 -455.74767 178.37576 -26.077922 194.31479 366.8904 -455.74767 0 45243 -455.74898 -455.74898 6.8011777 3.5277617 11.894745 4.9810264 -455.74898 0 Loop time of 0.0524058 on 1 procs for 33 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 = -455.747668659 -455.74897555 -455.74897555 Force two-norm initial, final = 0.523592 0.0381453 Force max component initial, final = 0.451287 0.0146325 Final line search alpha, max atom move = 7.62939e-06 1.11637e-07 Iterations, force evaluations = 33 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035996 | 0.035996 | 0.035996 | 0.0 | 68.69 Neigh | 0.011082 | 0.011082 | 0.011082 | 0.0 | 21.15 Comm | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003437 | | | 6.56 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: 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 = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45243 -455.73134 -455.73134 121.12017 -36.098337 134.18603 265.27282 -455.73134 0 45261 -455.73169 -455.73169 20.525602 35.432913 7.2839247 18.859968 -455.73169 0 Loop time of 0.0318809 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 = -455.731339217 -455.731687036 -455.731687036 Force two-norm initial, final = 0.371967 0.0540713 Force max component initial, final = 0.326331 0.0435993 Final line search alpha, max atom move = 3.49978e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025541 | 0.025541 | 0.025541 | 0.0 | 80.11 Neigh | 0.002878 | 0.002878 | 0.002878 | 0.0 | 9.03 Comm | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002468 | | | 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: 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 = 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 : 45261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45261 -455.72233 -455.72233 95.047621 17.544678 75.418465 192.17972 -455.72233 0 45278 -455.72264 -455.72264 15.125616 15.953064 8.4629087 20.960875 -455.72264 0 Loop time of 0.03966 on 1 procs for 17 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 = -455.722327394 -455.722637392 -455.722637392 Force two-norm initial, final = 0.260543 0.0408688 Force max component initial, final = 0.23643 0.0257855 Final line search alpha, max atom move = 5.5564e-06 1.43275e-07 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028029 | 0.028029 | 0.028029 | 0.0 | 70.67 Neigh | 0.0073652 | 0.0073652 | 0.0073652 | 0.0 | 18.57 Comm | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.002848 | | | 7.18 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45278 -455.72244 -455.72244 47.969169 25.331748 20.276367 98.299391 -455.72244 0 45280 -455.72244 -455.72244 -27.343589 -43.544538 -48.073287 9.5870565 -455.72244 0 Loop time of 0.0153561 on 1 procs for 2 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 = -455.722438632 -455.722438793 -455.722438793 Force two-norm initial, final = 0.130767 0.0859514 Force max component initial, final = 0.120939 0.0591477 Final line search alpha, max atom move = 1.09026e-06 6.44866e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012388 | 0.012388 | 0.012388 | 0.0 | 80.67 Neigh | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 8.99 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.14 Other | | 0.001097 | | | 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: 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 = 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 : 45280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45280 -455.73118 -455.73118 -36.347453 -7.9543405 -91.977946 -9.1100712 -455.73118 0 45282 -455.73119 -455.73119 29.944869 52.496137 -11.473056 48.811526 -455.73119 0 Loop time of 0.0166378 on 1 procs for 2 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 = -455.731184266 -455.731186358 -455.731186358 Force two-norm initial, final = 0.115877 0.0915233 Force max component initial, final = 0.113167 0.0645874 Final line search alpha, max atom move = 9.67142e-07 6.24652e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014736 | 0.014736 | 0.014736 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001414 | | | 8.50 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45282 -455.74775 -455.74775 -20.855495 107.04273 -108.32211 -61.287106 -455.74775 0 45300 -455.74796 -455.74796 -34.110814 10.225649 -56.233388 -56.324703 -455.74796 0 45303 -455.74798 -455.74798 10.988253 6.33856 -31.745033 58.371233 -455.74798 0 Loop time of 0.0417109 on 1 procs for 21 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 = -455.747750913 -455.747984249 -455.747984249 Force two-norm initial, final = 0.208012 0.0826804 Force max component initial, final = 0.133271 0.0718214 Final line search alpha, max atom move = 1.27747e-06 9.17498e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029385 | 0.029385 | 0.029385 | 0.0 | 70.45 Neigh | 0.0077319 | 0.0077319 | 0.0077319 | 0.0 | 18.54 Comm | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 3.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.11 Other | | 0.003008 | | | 7.21 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: 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 : 45303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45303 -455.77053 -455.77053 -80.041329 68.45882 -176.48529 -132.09752 -455.77053 0 45315 -455.77085 -455.77085 11.599029 12.710608 21.588285 0.49819321 -455.77085 0 Loop time of 0.024168 on 1 procs for 12 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 = -455.770531022 -455.770851755 -455.770851755 Force two-norm initial, final = 0.292596 0.0349436 Force max component initial, final = 0.217129 0.0265627 Final line search alpha, max atom move = 6.63669e-06 1.76289e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017334 | 0.017334 | 0.017334 | 0.0 | 71.72 Neigh | 0.004391 | 0.004391 | 0.004391 | 0.0 | 18.17 Comm | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001561 | | | 6.46 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: 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 : 45315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45315 -455.79672 -455.79672 -114.85849 68.869272 -162.77822 -250.66651 -455.79672 0 45335 -455.79743 -455.79743 36.270601 33.09754 36.603386 39.110877 -455.79743 0 Loop time of 0.0341618 on 1 procs for 20 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 = -455.796723698 -455.79742829 -455.79742829 Force two-norm initial, final = 0.388986 0.0813661 Force max component initial, final = 0.308375 0.048119 Final line search alpha, max atom move = 1.6337e-06 7.86119e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024857 | 0.024857 | 0.024857 | 0.0 | 72.76 Neigh | 0.005717 | 0.005717 | 0.005717 | 0.0 | 16.74 Comm | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002386 | | | 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: 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 : 45335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45335 -455.82376 -455.82376 -113.73901 77.352078 -176.4482 -242.12091 -455.82376 0 45346 -455.82448 -455.82448 9.1185717 10.24572 28.730914 -11.620919 -455.82448 0 Loop time of 0.0239329 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 = -455.823763326 -455.82448449 -455.82448449 Force two-norm initial, final = 0.391963 0.0539264 Force max component initial, final = 0.297833 0.0353443 Final line search alpha, max atom move = 2.58816e-06 9.14768e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019203 | 0.019203 | 0.019203 | 0.0 | 80.24 Neigh | 0.0021706 | 0.0021706 | 0.0021706 | 0.0 | 9.07 Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001772 | | | 7.40 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: 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 = 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 : 45346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45346 -455.84753 -455.84753 -139.4909 50.778888 -194.66627 -274.58532 -455.84753 0 45357 -455.84839 -455.84839 4.987648 -10.396152 24.775983 0.58311348 -455.84839 0 Loop time of 0.0278678 on 1 procs for 11 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 = -455.847525574 -455.848387135 -455.848387135 Force two-norm initial, final = 0.429329 0.0547327 Force max component initial, final = 0.337741 0.0304764 Final line search alpha, max atom move = 2.3814e-06 7.25764e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021088 | 0.021088 | 0.021088 | 0.0 | 75.67 Neigh | 0.0038719 | 0.0038719 | 0.0038719 | 0.0 | 13.89 Comm | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001961 | | | 7.04 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: 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 = 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 : 45357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45357 -455.86424 -455.86424 -103.40783 61.884436 -188.03423 -184.0737 -455.86424 0 45368 -455.86481 -455.86481 30.953449 15.701959 28.93804 48.220348 -455.86481 0 Loop time of 0.0263312 on 1 procs for 11 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 = -455.864238121 -455.864807991 -455.864807991 Force two-norm initial, final = 0.339038 0.0812904 Force max component initial, final = 0.231262 0.0593088 Final line search alpha, max atom move = 1.3983e-06 8.29316e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020032 | 0.020032 | 0.020032 | 0.0 | 76.08 Neigh | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 13.24 Comm | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.001932 | | | 7.34 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 = 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 : 45368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45368 -455.86838 -455.86838 7.3550149 163.44404 -149.1596 7.7806035 -455.86838 0 45375 -455.86876 -455.86876 -1.6725095 40.670589 2.5528777 -48.240995 -455.86876 0 Loop time of 0.0212591 on 1 procs for 7 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 = -455.868383229 -455.86875926 -455.86875926 Force two-norm initial, final = 0.274717 0.0851254 Force max component initial, final = 0.201002 0.0593229 Final line search alpha, max atom move = 1.28608e-06 7.62939e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017891 | 0.017891 | 0.017891 | 0.0 | 84.16 Neigh | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 4.79 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001717 | | | 8.08 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 : 45375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45375 -455.85483 -455.85483 82.80956 271.22867 -125.61162 102.81162 -455.85483 0 45384 -455.85502 -455.85502 0.26376163 18.823353 -17.502241 -0.52982767 -455.85502 0 Loop time of 0.0227351 on 1 procs for 9 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 = -455.854825388 -455.855021972 -455.855021972 Force two-norm initial, final = 0.390877 0.0387632 Force max component initial, final = 0.333555 0.0231437 Final line search alpha, max atom move = 6.59307e-06 1.52588e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017224 | 0.017224 | 0.017224 | 0.0 | 75.76 Neigh | 0.0031304 | 0.0031304 | 0.0031304 | 0.0 | 13.77 Comm | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001602 | | | 7.05 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: 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 : 45384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45384 -455.81993 -455.81993 184.72402 291.68717 -95.246531 357.73141 -455.81993 0 45400 -455.82085 -455.82085 26.363449 21.479232 45.567301 12.043814 -455.82085 0 Loop time of 0.0341232 on 1 procs for 16 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 = -455.819930701 -455.820854156 -455.820854156 Force two-norm initial, final = 0.589836 0.0660381 Force max component initial, final = 0.439958 0.0560663 Final line search alpha, max atom move = 2.52774e-06 1.41721e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023997 | 0.023997 | 0.023997 | 0.0 | 70.32 Neigh | 0.0064435 | 0.0064435 | 0.0064435 | 0.0 | 18.88 Comm | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002504 | | | 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: 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 : 45400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45400 -455.76335 -455.76335 286.17259 279.62161 10.347045 568.54911 -455.76335 0 45454 -455.76662 -455.76662 8.7833302 20.551003 -7.8804215 13.679409 -455.76662 0 Loop time of 0.087605 on 1 procs for 54 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 = -455.763345503 -455.766620444 -455.766620444 Force two-norm initial, final = 0.805563 0.0329648 Force max component initial, final = 0.699302 0.0252809 Final line search alpha, max atom move = 5.74743e-06 1.453e-07 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055357 | 0.055357 | 0.055357 | 0.0 | 63.19 Neigh | 0.023162 | 0.023162 | 0.023162 | 0.0 | 26.44 Comm | 0.0033114 | 0.0033114 | 0.0033114 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.09 Other | | 0.005694 | | | 6.50 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 = 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 : 45454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45454 -455.69069 -455.69069 317.14434 222.23693 -2.5966364 731.79272 -455.69069 0 45486 -455.69509 -455.69509 17.691072 35.020137 9.5640333 8.4890461 -455.69509 0 Loop time of 0.0579672 on 1 procs for 32 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 = -455.690686016 -455.69508881 -455.69508881 Force two-norm initial, final = 0.972385 0.0585497 Force max component initial, final = 0.900246 0.0430934 Final line search alpha, max atom move = 3.49666e-06 1.50683e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039207 | 0.039207 | 0.039207 | 0.0 | 67.64 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 20.97 Comm | 0.002104 | 0.002104 | 0.002104 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.10 Other | | 0.00444 | | | 7.66 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 = 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 : 45486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45486 -455.60431 -455.60431 356.42964 167.19239 47.174936 854.92159 -455.60431 0 45500 -455.61018 -455.61018 -598.85355 -741.65561 -818.16502 -236.74002 -455.61018 0 45562 -455.61243 -455.61243 42.446419 22.831045 27.480372 77.027839 -455.61243 0 Loop time of 0.111644 on 1 procs for 76 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 = -455.604310399 -455.612434564 -455.612434564 Force two-norm initial, final = 1.11821 0.10585 Force max component initial, final = 1.05192 0.0947549 Final line search alpha, max atom move = 7.80672e-07 7.39725e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071815 | 0.071815 | 0.071815 | 0.0 | 64.32 Neigh | 0.02812 | 0.02812 | 0.02812 | 0.0 | 25.19 Comm | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 3.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.09 Other | | 0.007397 | | | 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 = 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 : 45562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45562 -455.51617 -455.51617 384.22693 84.816505 88.849352 979.01493 -455.51617 0 45586 -455.52218 -455.52218 29.112631 35.85136 5.5842842 45.90225 -455.52218 0 Loop time of 0.037137 on 1 procs for 24 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 = -455.516169494 -455.522177721 -455.522177721 Force two-norm initial, final = 1.2495 0.0794965 Force max component initial, final = 1.20488 0.0564709 Final line search alpha, max atom move = 1.41502e-06 7.99072e-08 Iterations, force evaluations = 24 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026306 | 0.026306 | 0.026306 | 0.0 | 70.83 Neigh | 0.0071836 | 0.0071836 | 0.0071836 | 0.0 | 19.34 Comm | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002354 | | | 6.34 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: 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 : 45586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45586 -455.4221 -455.4221 369.21016 42.603188 80.58343 984.44385 -455.4221 0 45600 -455.42935 -455.42935 -170.99734 -424.18936 -4.6029915 -84.199662 -455.42935 0 45663 -455.43264 -455.43264 11.28085 -12.281822 -9.6754387 55.799811 -455.43264 0 Loop time of 0.104253 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 = -455.422097036 -455.432638522 -455.432638522 Force two-norm initial, final = 1.25921 0.083215 Force max component initial, final = 1.21186 0.0686728 Final line search alpha, max atom move = 1.11098e-06 7.62939e-08 Iterations, force evaluations = 77 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066218 | 0.066218 | 0.066218 | 0.0 | 63.52 Neigh | 0.027423 | 0.027423 | 0.027423 | 0.0 | 26.30 Comm | 0.0040584 | 0.0040584 | 0.0040584 | 0.0 | 3.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.08 Other | | 0.006443 | | | 6.18 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: 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 = 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 : 45663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45663 -455.33826 -455.33826 335.63896 -30.942498 70.666918 967.19245 -455.33826 0 45700 -455.34519 -455.34519 -31.664998 68.985165 -84.05066 -79.929498 -455.34519 0 45745 -455.34594 -455.34594 30.670193 36.580267 23.435167 31.995144 -455.34594 0 Loop time of 0.124089 on 1 procs for 82 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.338255059 -455.345937765 -455.345937765 Force two-norm initial, final = 1.22836 0.0684213 Force max component initial, final = 1.19095 0.04507 Final line search alpha, max atom move = 1.94853e-06 8.78205e-08 Iterations, force evaluations = 82 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077441 | 0.077441 | 0.077441 | 0.0 | 62.41 Neigh | 0.033691 | 0.033691 | 0.033691 | 0.0 | 27.15 Comm | 0.0047832 | 0.0047832 | 0.0047832 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.08 Other | | 0.008049 | | | 6.49 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: 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 = 83 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 : 45745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45745 -455.25971 -455.25971 345.28604 27.900848 103.3634 904.59388 -455.25971 0 45800 -455.26667 -455.26667 -35.794018 -6.8636335 -1.2154902 -99.30293 -455.26667 0 45814 -455.26676 -455.26676 5.8432745 4.8401539 -11.444217 24.133887 -455.26676 0 Loop time of 0.0962892 on 1 procs for 69 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.259708849 -455.266761624 -455.266761624 Force two-norm initial, final = 1.1575 0.0403118 Force max component initial, final = 1.11415 0.0297177 Final line search alpha, max atom move = 5.62091e-06 1.67041e-07 Iterations, force evaluations = 69 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061725 | 0.061725 | 0.061725 | 0.0 | 64.10 Neigh | 0.025047 | 0.025047 | 0.025047 | 0.0 | 26.01 Comm | 0.003562 | 0.003562 | 0.003562 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.09 Other | | 0.005849 | | | 6.07 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: 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 = 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 : 45814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45814 -455.2698 -455.2698 -9.8573114 -1.0007087 -15.046243 -13.524982 -455.2698 0 45831 -455.26989 -455.26989 24.976751 9.2733379 16.061559 49.595357 -455.26989 0 Loop time of 0.0344169 on 1 procs for 17 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 = -455.269802544 -455.269890784 -455.269890784 Force two-norm initial, final = 0.0348518 0.0710066 Force max component initial, final = 0.0185372 0.0611034 Final line search alpha, max atom move = 2.0306e-06 1.24076e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027134 | 0.027134 | 0.027134 | 0.0 | 78.84 Neigh | 0.0033495 | 0.0033495 | 0.0033495 | 0.0 | 9.73 Comm | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.12 Other | | 0.002779 | | | 8.08 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 = 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 : 45831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45831 -455.19648 -455.19648 325.4143 31.000505 93.86015 851.38223 -455.19648 0 45900 -455.20224 -455.20224 11.635052 -29.279448 46.13946 18.045144 -455.20224 0 Loop time of 0.0925162 on 1 procs for 69 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 = -455.196478501 -455.202239101 -455.202239101 Force two-norm initial, final = 1.08308 0.0723078 Force max component initial, final = 1.04889 0.0568646 Final line search alpha, max atom move = 1.4437e-06 8.20955e-08 Iterations, force evaluations = 69 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063368 | 0.063368 | 0.063368 | 0.0 | 68.49 Neigh | 0.019784 | 0.019784 | 0.019784 | 0.0 | 21.38 Comm | 0.0032589 | 0.0032589 | 0.0032589 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.006032 | | | 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: 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 : 45900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45900 -455.14378 -455.14378 282.35985 8.5138495 117.78917 720.77652 -455.14378 0 45948 -455.14723 -455.14723 4.87508 -3.5755755 -9.1968741 27.39769 -455.14723 0 Loop time of 0.0774469 on 1 procs for 48 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 = -455.143778072 -455.147225331 -455.147225331 Force two-norm initial, final = 0.924314 0.0390613 Force max component initial, final = 0.888241 0.0337572 Final line search alpha, max atom move = 4.52016e-06 1.52588e-07 Iterations, force evaluations = 48 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053026 | 0.053026 | 0.053026 | 0.0 | 68.47 Neigh | 0.016437 | 0.016437 | 0.016437 | 0.0 | 21.22 Comm | 0.0026686 | 0.0026686 | 0.0026686 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.12 Other | | 0.005222 | | | 6.74 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: 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 : 45948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45948 -455.10206 -455.10206 231.94544 26.493693 52.652126 616.69049 -455.10206 0 46000 -455.10552 -455.10552 -19.72072 21.711498 -64.875714 -15.997943 -455.10552 0 46004 -455.10553 -455.10553 7.9519854 17.701703 -10.487564 16.641817 -455.10553 0 Loop time of 0.087126 on 1 procs for 56 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 = -455.102063233 -455.105525271 -455.105525271 Force two-norm initial, final = 0.784876 0.0376145 Force max component initial, final = 0.760161 0.0218271 Final line search alpha, max atom move = 6.00703e-06 1.31116e-07 Iterations, force evaluations = 56 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057813 | 0.057813 | 0.057813 | 0.0 | 66.36 Neigh | 0.020357 | 0.020357 | 0.020357 | 0.0 | 23.36 Comm | 0.0031176 | 0.0031176 | 0.0031176 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.09 Other | | 0.005743 | | | 6.59 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: 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 = 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 : 46004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46004 -455.07382 -455.07382 180.70436 35.329192 38.472173 468.31173 -455.07382 0 46018 -455.07502 -455.07502 65.553408 82.066794 93.893719 20.699711 -455.07502 0 Loop time of 0.0357389 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 = -455.073819766 -455.075015597 -455.075015597 Force two-norm initial, final = 0.595299 0.157596 Force max component initial, final = 0.57739 0.115791 Final line search alpha, max atom move = 4.13639e-07 4.78957e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023612 | 0.023612 | 0.023612 | 0.0 | 66.07 Neigh | 0.0085287 | 0.0085287 | 0.0085287 | 0.0 | 23.86 Comm | 0.0012643 | 0.0012643 | 0.0012643 | 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 | | | 6.44 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46018 -455.05364 -455.05364 186.26418 89.081044 127.40194 342.30957 -455.05364 0 46040 -455.05459 -455.05459 22.88254 18.062075 38.297837 12.287707 -455.05459 0 Loop time of 0.0371702 on 1 procs for 22 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 = -455.053642447 -455.054586759 -455.054586759 Force two-norm initial, final = 0.473737 0.0616959 Force max component initial, final = 0.422091 0.0472305 Final line search alpha, max atom move = 1.95965e-06 9.25551e-08 Iterations, force evaluations = 22 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025166 | 0.025166 | 0.025166 | 0.0 | 67.71 Neigh | 0.0084288 | 0.0084288 | 0.0084288 | 0.0 | 22.68 Comm | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002262 | | | 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: 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 = 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 : 46040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46040 -455.04238 -455.04238 92.384851 19.400972 55.729603 202.02398 -455.04238 0 46094 -455.04378 -455.04378 6.7988114 9.3454664 12.146905 -1.0959375 -455.04378 0 Loop time of 0.0727801 on 1 procs for 54 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 = -455.042383901 -455.043783407 -455.043783407 Force two-norm initial, final = 0.269271 0.0278634 Force max component initial, final = 0.249143 0.0149809 Final line search alpha, max atom move = 1.01855e-05 1.52588e-07 Iterations, force evaluations = 54 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049496 | 0.049496 | 0.049496 | 0.0 | 68.01 Neigh | 0.016023 | 0.016023 | 0.016023 | 0.0 | 22.02 Comm | 0.0025816 | 0.0025816 | 0.0025816 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.004612 | | | 6.34 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: 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 = 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 : 46094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46094 -455.03977 -455.03977 29.856133 10.902339 16.052625 62.613434 -455.03977 0 46095 -455.03977 -455.03977 29.856133 10.902339 16.052625 62.613434 -455.03977 0 Loop time of 0.0184021 on 1 procs for 1 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.039772276 -455.039772276 -455.039772276 Force two-norm initial, final = 0.0871396 0.0871396 Force max component initial, final = 0.0772235 0.0772235 Final line search alpha, max atom move = 9.87963e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015372 | 0.015372 | 0.015372 | 0.0 | 83.53 Neigh | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 4.86 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001594 | | | 8.66 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: 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 : 46095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46095 -455.04307 -455.04307 10.930618 15.137692 7.3970816 10.257082 -455.04307 0 46096 -455.04307 -455.04307 10.930618 15.137692 7.3970816 10.257082 -455.04307 0 Loop time of 0.0134408 on 1 procs for 1 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 = -455.043070903 -455.043070903 -455.043070903 Force two-norm initial, final = 0.0328269 0.0328269 Force max component initial, final = 0.0186699 0.0186699 Final line search alpha, max atom move = 8.17294e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011982 | 0.011982 | 0.011982 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.14 Other | | 0.001091 | | | 8.12 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46096 -455.05368 -455.05368 -50.450815 20.249725 -13.943904 -157.65827 -455.05368 0 46100 -455.05371 -455.05371 -121.40835 -124.80398 -57.760163 -181.6609 -455.05371 0 46107 -455.05383 -455.05383 35.085594 32.262725 30.622634 42.371422 -455.05383 0 Loop time of 0.0279081 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 = -455.053683078 -455.05382888 -455.05382888 Force two-norm initial, final = 0.200728 0.0783341 Force max component initial, final = 0.194446 0.0522618 Final line search alpha, max atom move = 1.08437e-06 5.66713e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020011 | 0.020011 | 0.020011 | 0.0 | 71.70 Neigh | 0.005151 | 0.005151 | 0.005151 | 0.0 | 18.46 Comm | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 3.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001761 | | | 6.31 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: 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 : 46107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46107 -455.07215 -455.07215 -71.599909 32.16846 -4.9843664 -241.98382 -455.07215 0 46149 -455.073 -455.073 5.6922869 9.0513637 0.5814978 7.4439991 -455.073 0 Loop time of 0.0781779 on 1 procs for 42 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 = -455.072152405 -455.072999277 -455.072999277 Force two-norm initial, final = 0.313015 0.0180568 Force max component initial, final = 0.298428 0.0111609 Final line search alpha, max atom move = 2.78216e-05 3.10515e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054461 | 0.054461 | 0.054461 | 0.0 | 69.66 Neigh | 0.015142 | 0.015142 | 0.015142 | 0.0 | 19.37 Comm | 0.0027313 | 0.0027313 | 0.0027313 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.09 Other | | 0.005774 | | | 7.39 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 = 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 : 46149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46149 -455.10023 -455.10023 -150.29142 -3.4075292 -49.933337 -397.5334 -455.10023 0 46181 -455.10149 -455.10149 2.1491524 0.92564286 -4.542243 10.064057 -455.10149 0 Loop time of 0.054512 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 = -455.100225903 -455.101491394 -455.101491394 Force two-norm initial, final = 0.508379 0.0253587 Force max component initial, final = 0.490215 0.0124121 Final line search alpha, max atom move = 1.22935e-05 1.52588e-07 Iterations, force evaluations = 32 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038844 | 0.038844 | 0.038844 | 0.0 | 71.26 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 18.92 Comm | 0.001874 | 0.001874 | 0.001874 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003433 | | | 6.30 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 = 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 : 46181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46181 -455.13821 -455.13821 -201.01283 -29.313311 -67.691896 -506.03328 -455.13821 0 46200 -455.14044 -455.14044 50.684864 33.759969 90.687291 27.607331 -455.14044 0 46207 -455.14074 -455.14074 69.820956 53.731601 37.400988 118.33028 -455.14074 0 Loop time of 0.0537679 on 1 procs for 26 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 = -455.138211698 -455.140739786 -455.140739786 Force two-norm initial, final = 0.652004 0.17171 Force max component initial, final = 0.623919 0.145922 Final line search alpha, max atom move = 2.6142e-07 3.8147e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036297 | 0.036297 | 0.036297 | 0.0 | 67.51 Neigh | 0.012 | 0.012 | 0.012 | 0.0 | 22.32 Comm | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.10 Other | | 0.003448 | | | 6.41 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: 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 = 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 : 46207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46207 -455.18771 -455.18771 -177.55861 4.7885207 -37.52578 -499.93856 -455.18771 0 46237 -455.19241 -455.19241 89.479737 54.80673 141.62636 72.006118 -455.19241 0 Loop time of 0.050957 on 1 procs for 30 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 = -455.187706807 -455.19241415 -455.19241415 Force two-norm initial, final = 0.653825 0.211181 Force max component initial, final = 0.616257 0.174545 Final line search alpha, max atom move = 2.26608e-07 3.95532e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034207 | 0.034207 | 0.034207 | 0.0 | 67.13 Neigh | 0.011823 | 0.011823 | 0.011823 | 0.0 | 23.20 Comm | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.003043 | | | 5.97 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 = 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 : 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 -455.25057 -455.25057 -186.63834 8.7570845 62.119427 -630.79154 -455.25057 0 46300 -455.25828 -455.25828 -129.22887 -172.42581 -185.89891 -29.361895 -455.25828 0 46318 -455.25841 -455.25841 13.001865 10.595218 12.448112 15.962265 -455.25841 0 Loop time of 0.119384 on 1 procs for 81 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 = -455.25056751 -455.258412832 -455.258412832 Force two-norm initial, final = 0.816289 0.0319948 Force max component initial, final = 0.777348 0.0196753 Final line search alpha, max atom move = 9.72613e-06 1.91364e-07 Iterations, force evaluations = 81 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07496 | 0.07496 | 0.07496 | 0.0 | 62.79 Neigh | 0.031849 | 0.031849 | 0.031849 | 0.0 | 26.68 Comm | 0.0044072 | 0.0044072 | 0.0044072 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.08 Other | | 0.008051 | | | 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: 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 = 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 : 46318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46318 -455.3289 -455.3289 -282.33086 -9.9201307 -71.845782 -765.22668 -455.3289 0 46363 -455.33457 -455.33457 26.317079 21.703197 25.140964 32.107077 -455.33457 0 Loop time of 0.0724549 on 1 procs for 45 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 = -455.328898679 -455.334570354 -455.334570354 Force two-norm initial, final = 0.976363 0.0693601 Force max component initial, final = 0.942775 0.0395683 Final line search alpha, max atom move = 1.73374e-06 6.86011e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046948 | 0.046948 | 0.046948 | 0.0 | 64.80 Neigh | 0.018213 | 0.018213 | 0.018213 | 0.0 | 25.14 Comm | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.004466 | | | 6.16 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: 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 = 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 : 46363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46363 -455.41106 -455.41106 -275.90664 13.760765 -60.083383 -781.39731 -455.41106 0 46400 -455.41815 -455.41815 -13.155634 -6.3866484 -36.620978 3.540726 -455.41815 0 46430 -455.41933 -455.41933 14.124423 3.8539489 11.956898 26.562422 -455.41933 0 Loop time of 0.0962219 on 1 procs for 67 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.411061051 -455.419329122 -455.419329122 Force two-norm initial, final = 1.00548 0.0557659 Force max component initial, final = 0.962425 0.0327266 Final line search alpha, max atom move = 2.33125e-06 7.62939e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067886 | 0.067886 | 0.067886 | 0.0 | 70.55 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 18.97 Comm | 0.0032828 | 0.0032828 | 0.0032828 | 0.0 | 3.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.09 Other | | 0.006686 | | | 6.95 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: 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 = 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 : 46430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46430 -455.50081 -455.50081 -302.74055 -20.446395 -68.481294 -819.29396 -455.50081 0 46500 -455.50904 -455.50904 -44.184749 -39.556238 -35.273616 -57.724394 -455.50904 0 46513 -455.5094 -455.5094 26.418211 25.556401 27.787021 25.911211 -455.5094 0 Loop time of 0.114923 on 1 procs for 83 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 = -455.500805703 -455.509395865 -455.509395865 Force two-norm initial, final = 1.04276 0.0610215 Force max component initial, final = 1.00881 0.0342039 Final line search alpha, max atom move = 2.37112e-06 8.11017e-08 Iterations, force evaluations = 83 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079787 | 0.079787 | 0.079787 | 0.0 | 69.43 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 20.48 Comm | 0.0038793 | 0.0038793 | 0.0038793 | 0.0 | 3.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.10 Other | | 0.007585 | | | 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: 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 = 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 : 46513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46513 -455.59127 -455.59127 -303.55666 -47.132221 -40.606874 -822.93088 -455.59127 0 46573 -455.59903 -455.59903 28.316975 1.3394651 37.199297 46.412163 -455.59903 0 Loop time of 0.102144 on 1 procs for 60 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 = -455.591265472 -455.599027818 -455.599027818 Force two-norm initial, final = 1.04904 0.0797731 Force max component initial, final = 1.01299 0.0571538 Final line search alpha, max atom move = 1.17882e-06 6.73743e-08 Iterations, force evaluations = 60 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06179 | 0.06179 | 0.06179 | 0.0 | 60.49 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 29.74 Comm | 0.0038474 | 0.0038474 | 0.0038474 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 Other | | 0.006059 | | | 5.93 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: 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 = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46573 -455.67717 -455.67717 -305.0142 -135.54595 -8.1050358 -771.39163 -455.67717 0 46600 -455.68246 -455.68246 62.924561 67.417554 24.330794 97.025335 -455.68246 0 46616 -455.68273 -455.68273 30.48195 8.0125254 29.806727 53.626599 -455.68273 0 Loop time of 0.080724 on 1 procs for 43 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 = -455.677165242 -455.682734773 -455.682734773 Force two-norm initial, final = 0.996895 0.0829485 Force max component initial, final = 0.949278 0.0660183 Final line search alpha, max atom move = 1.15565e-06 7.62939e-08 Iterations, force evaluations = 43 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054739 | 0.054739 | 0.054739 | 0.0 | 67.81 Neigh | 0.017744 | 0.017744 | 0.017744 | 0.0 | 21.98 Comm | 0.0028009 | 0.0028009 | 0.0028009 | 0.0 | 3.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.07 Other | | 0.005363 | | | 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: 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 = 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 : 46616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46616 -455.75029 -455.75029 -283.59329 -195.28169 16.149879 -671.64806 -455.75029 0 46700 -455.75803 -455.75803 3.1071813 51.465711 -5.8466796 -36.297487 -455.75803 0 46747 -455.75821 -455.75821 7.1291909 10.848831 5.5850259 4.953716 -455.75821 0 Loop time of 0.196444 on 1 procs for 131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.750292733 -455.758211998 -455.758211998 Force two-norm initial, final = 0.891563 0.0198116 Force max component initial, final = 0.826323 0.0133429 Final line search alpha, max atom move = 0.0468415 0.000625 Iterations, force evaluations = 131 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13853 | 0.13853 | 0.13853 | 0.0 | 70.52 Neigh | 0.037887 | 0.037887 | 0.037887 | 0.0 | 19.29 Comm | 0.0066705 | 0.0066705 | 0.0066705 | 0.0 | 3.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.09 Other | | 0.01316 | | | 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 = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46747 -455.81266 -455.81266 -271.12257 -251.65797 33.598068 -595.30782 -455.81266 0 46793 -455.81573 -455.81573 18.542505 9.4744294 19.505839 26.647247 -455.81573 0 Loop time of 0.0758958 on 1 procs for 46 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 = -455.812659821 -455.815725454 -455.815725454 Force two-norm initial, final = 0.818755 0.04528 Force max component initial, final = 0.732239 0.0327853 Final line search alpha, max atom move = 3.07976e-06 1.00971e-07 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051818 | 0.051818 | 0.051818 | 0.0 | 68.28 Neigh | 0.016242 | 0.016242 | 0.016242 | 0.0 | 21.40 Comm | 0.0026259 | 0.0026259 | 0.0026259 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005149 | | | 6.78 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 = 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 : 46793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46793 -455.85095 -455.85095 -184.55847 -271.32652 97.844622 -380.19351 -455.85095 0 46800 -455.85175 -455.85175 -80.317968 -276.18056 -42.88074 78.107393 -455.85175 0 46832 -455.85296 -455.85296 9.09461 16.438179 -2.252148 13.097799 -455.85296 0 Loop time of 0.0660851 on 1 procs for 39 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 = -455.85095398 -455.852961799 -455.852961799 Force two-norm initial, final = 0.602355 0.0377939 Force max component initial, final = 0.467555 0.0202165 Final line search alpha, max atom move = 7.54769e-06 1.52588e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043285 | 0.043285 | 0.043285 | 0.0 | 65.50 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 24.33 Comm | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.004252 | | | 6.43 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: 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 = 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 : 46832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46832 -455.86809 -455.86809 -88.956964 -233.9922 137.96582 -170.84451 -455.86809 0 46837 -455.86819 -455.86819 58.969375 62.224901 64.813521 49.869703 -455.86819 0 Loop time of 0.0200851 on 1 procs for 5 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 = -455.868088038 -455.868188558 -455.868188558 Force two-norm initial, final = 0.398903 0.138637 Force max component initial, final = 0.287723 0.0796662 Final line search alpha, max atom move = 3.14321e-07 2.50408e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01682 | 0.01682 | 0.01682 | 0.0 | 83.74 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 5.52 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001589 | | | 7.91 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 = 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 : 46837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46837 -455.86426 -455.86426 79.636437 -108.19309 255.73954 91.362868 -455.86426 0 46846 -455.86447 -455.86447 -3.3949857 -34.223514 59.381599 -35.343042 -455.86447 0 Loop time of 0.0285029 on 1 procs for 9 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 = -455.864257323 -455.864467579 -455.864467579 Force two-norm initial, final = 0.362261 0.0966259 Force max component initial, final = 0.314437 0.0729999 Final line search alpha, max atom move = 1.04512e-06 7.62939e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023809 | 0.023809 | 0.023809 | 0.0 | 83.53 Neigh | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 4.86 Comm | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002456 | | | 8.62 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 = 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 : 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 -455.84582 -455.84582 118.26938 -133.49276 295.3662 192.9347 -455.84582 0 46858 -455.84627 -455.84627 26.320765 22.88346 23.858741 32.220093 -455.84627 0 Loop time of 0.024858 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 = -455.845817886 -455.846266223 -455.846266223 Force two-norm initial, final = 0.470736 0.0631598 Force max component initial, final = 0.363176 0.0396155 Final line search alpha, max atom move = 2.42508e-06 9.60708e-08 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019294 | 0.019294 | 0.019294 | 0.0 | 77.62 Neigh | 0.0029562 | 0.0029562 | 0.0029562 | 0.0 | 11.89 Comm | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001727 | | | 6.95 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: 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 : 46858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46858 -455.81872 -455.81872 205.69515 -36.571496 275.1805 378.47645 -455.81872 0 46894 -455.81976 -455.81976 19.028022 13.842938 20.715818 22.525311 -455.81976 0 Loop time of 0.0620241 on 1 procs for 36 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 = -455.818719931 -455.819764436 -455.819764436 Force two-norm initial, final = 0.585936 0.0438544 Force max component initial, final = 0.465392 0.0276949 Final line search alpha, max atom move = 3.14957e-06 8.72272e-08 Iterations, force evaluations = 36 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040719 | 0.040719 | 0.040719 | 0.0 | 65.65 Neigh | 0.014926 | 0.014926 | 0.014926 | 0.0 | 24.07 Comm | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.10 Other | | 0.004089 | | | 6.59 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 = 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 : 46894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46894 -455.78865 -455.78865 212.28766 -41.146631 261.54024 416.46937 -455.78865 0 46900 -455.78937 -455.78937 -550.81476 -634.45775 -844.38455 -173.60199 -455.78937 0 46907 -455.78969 -455.78969 21.707229 7.5106533 16.134552 41.476481 -455.78969 0 Loop time of 0.0299861 on 1 procs for 13 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 = -455.788654617 -455.789692827 -455.789692827 Force two-norm initial, final = 0.620071 0.0741824 Force max component initial, final = 0.512168 0.0510008 Final line search alpha, max atom move = 1.49594e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021328 | 0.021328 | 0.021328 | 0.0 | 71.13 Neigh | 0.0056739 | 0.0056739 | 0.0056739 | 0.0 | 18.92 Comm | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 3.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001948 | | | 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: 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 : 46907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46907 -455.75972 -455.75972 201.13765 -51.022659 227.69865 426.73696 -455.75972 0 46935 -455.76124 -455.76124 35.927488 37.658725 38.19685 31.926889 -455.76124 0 Loop time of 0.053915 on 1 procs for 28 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 = -455.759717995 -455.76123736 -455.76123736 Force two-norm initial, final = 0.607268 0.0847624 Force max component initial, final = 0.524858 0.0469825 Final line search alpha, max atom move = 8.98153e-07 4.21975e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035703 | 0.035703 | 0.035703 | 0.0 | 66.22 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 23.37 Comm | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003548 | | | 6.58 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: 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 = 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 : 46935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46935 -455.73627 -455.73627 184.11998 -17.678823 205.28939 364.74936 -455.73627 0 46988 -455.73736 -455.73736 20.26291 19.565976 19.233236 21.989518 -455.73736 0 Loop time of 0.0896399 on 1 procs for 53 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 = -455.736270806 -455.737357366 -455.737357366 Force two-norm initial, final = 0.521311 0.0486655 Force max component initial, final = 0.448666 0.0270453 Final line search alpha, max atom move = 3.32369e-06 8.989e-08 Iterations, force evaluations = 53 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055935 | 0.055935 | 0.055935 | 0.0 | 62.40 Neigh | 0.024521 | 0.024521 | 0.024521 | 0.0 | 27.35 Comm | 0.0033681 | 0.0033681 | 0.0033681 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.09 Other | | 0.005739 | | | 6.40 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: 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 = 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 : 46988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46988 -455.71971 -455.71971 132.90657 -19.208807 137.7411 280.18741 -455.71971 0 47000 -455.72007 -455.72007 87.150277 0.71535576 59.60837 201.12711 -455.72007 0 47040 -455.72055 -455.72055 11.894895 0.37555271 -6.1101236 41.419256 -455.72055 0 Loop time of 0.0861211 on 1 procs for 52 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 = -455.719707302 -455.720554394 -455.720554394 Force two-norm initial, final = 0.38949 0.0522382 Force max component initial, final = 0.344687 0.0509505 Final line search alpha, max atom move = 3.65527e-06 1.86238e-07 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055002 | 0.055002 | 0.055002 | 0.0 | 63.87 Neigh | 0.021989 | 0.021989 | 0.021989 | 0.0 | 25.53 Comm | 0.003319 | 0.003319 | 0.003319 | 0.0 | 3.85 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.10 Other | | 0.005706 | | | 6.63 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: 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 = 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 : 47040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47040 -455.71171 -455.71171 83.750304 -14.972213 58.160817 208.06231 -455.71171 0 47069 -455.71189 -455.71189 17.492009 36.830343 -38.720836 54.36652 -455.71189 0 Loop time of 0.059479 on 1 procs for 29 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 = -455.711706079 -455.711890588 -455.711890588 Force two-norm initial, final = 0.269227 0.0941323 Force max component initial, final = 0.255979 0.0668829 Final line search alpha, max atom move = 1.14071e-06 7.62939e-08 Iterations, force evaluations = 29 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041883 | 0.041883 | 0.041883 | 0.0 | 70.42 Neigh | 0.01116 | 0.01116 | 0.01116 | 0.0 | 18.76 Comm | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004338 | | | 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: 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 : 47069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47069 -455.71216 -455.71216 47.788358 47.562406 -29.286017 125.08868 -455.71216 0 47086 -455.71222 -455.71222 10.32228 -3.6322479 30.060561 4.5385277 -455.71222 0 Loop time of 0.0321369 on 1 procs for 17 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.712159874 -455.712223719 -455.712223719 Force two-norm initial, final = 0.169021 0.0392775 Force max component initial, final = 0.153904 0.0369909 Final line search alpha, max atom move = 4.06505e-06 1.5037e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023983 | 0.023983 | 0.023983 | 0.0 | 74.63 Neigh | 0.0046575 | 0.0046575 | 0.0046575 | 0.0 | 14.49 Comm | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002423 | | | 7.54 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 = 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 : 47086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47086 -455.72136 -455.72136 -1.609596 31.561144 -14.905304 -21.484627 -455.72136 0 47100 -455.7214 -455.7214 -46.000913 -37.379574 -41.864869 -58.758297 -455.7214 0 47110 -455.7214 -455.7214 12.520838 36.277905 -32.638422 33.923032 -455.7214 0 Loop time of 0.035634 on 1 procs for 24 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 = -455.721361731 -455.721404946 -455.721404946 Force two-norm initial, final = 0.0537826 0.0735552 Force max component initial, final = 0.0388324 0.0446356 Final line search alpha, max atom move = 1.70926e-06 7.62939e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026893 | 0.026893 | 0.026893 | 0.0 | 75.47 Neigh | 0.0050628 | 0.0050628 | 0.0050628 | 0.0 | 14.21 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 3.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002421 | | | 6.79 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 = 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 : 47110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47110 -455.73833 -455.73833 -40.831234 89.384601 -129.03484 -82.843458 -455.73833 0 47121 -455.73848 -455.73848 0.27075096 -5.9938719 0.62552267 6.1806021 -455.73848 0 Loop time of 0.0263031 on 1 procs for 11 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 = -455.738327478 -455.738483377 -455.738483377 Force two-norm initial, final = 0.223365 0.0164634 Force max component initial, final = 0.158761 0.00760466 Final line search alpha, max atom move = 3.05176e-05 2.32076e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020036 | 0.020036 | 0.020036 | 0.0 | 76.17 Neigh | 0.0034299 | 0.0034299 | 0.0034299 | 0.0 | 13.04 Comm | 0.00088429 | 0.00088429 | 0.00088429 | 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 | | 0.001927 | | | 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: 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 = 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 : 47121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47121 -455.76135 -455.76135 -93.203592 53.703949 -142.23413 -191.08059 -455.76135 0 47135 -455.76175 -455.76175 51.566334 51.933196 46.240646 56.52516 -455.76175 0 Loop time of 0.026823 on 1 procs for 14 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 = -455.761345577 -455.761753004 -455.761753004 Force two-norm initial, final = 0.30958 0.112543 Force max component initial, final = 0.235093 0.0695482 Final line search alpha, max atom move = 5.60864e-07 3.90071e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019612 | 0.019612 | 0.019612 | 0.0 | 73.12 Neigh | 0.0044017 | 0.0044017 | 0.0044017 | 0.0 | 16.41 Comm | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001815 | | | 6.77 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: 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 : 47135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47135 -455.78805 -455.78805 -76.52119 106.18928 -134.7078 -201.04505 -455.78805 0 47147 -455.78873 -455.78873 65.719445 74.455327 84.847898 37.855111 -455.78873 0 Loop time of 0.0275431 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 = -455.788047285 -455.788728951 -455.788728951 Force two-norm initial, final = 0.338476 0.150288 Force max component initial, final = 0.24733 0.104387 Final line search alpha, max atom move = 5.28551e-07 5.51736e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019645 | 0.019645 | 0.019645 | 0.0 | 71.32 Neigh | 0.0050163 | 0.0050163 | 0.0050163 | 0.0 | 18.21 Comm | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.12 Other | | 0.001832 | | | 6.65 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: 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 : 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 -455.81532 -455.81532 -83.756055 116.69422 -121.43756 -246.52482 -455.81532 0 47165 -455.81653 -455.81653 69.585921 52.68824 73.740993 82.32853 -455.81653 0 Loop time of 0.0396378 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 = -455.815323495 -455.816532173 -455.816532173 Force two-norm initial, final = 0.383357 0.153681 Force max component initial, final = 0.303253 0.101285 Final line search alpha, max atom move = 3.76628e-07 3.8147e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027259 | 0.027259 | 0.027259 | 0.0 | 68.77 Neigh | 0.0081728 | 0.0081728 | 0.0081728 | 0.0 | 20.62 Comm | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002685 | | | 6.77 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: 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 : 47165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47165 -455.84015 -455.84015 -76.607827 94.882469 -141.65536 -183.05059 -455.84015 0 47186 -455.84137 -455.84137 68.567128 61.533124 58.621073 85.547187 -455.84137 0 Loop time of 0.0385211 on 1 procs for 21 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 = -455.840151483 -455.841369565 -455.841369565 Force two-norm initial, final = 0.325312 0.152055 Force max component initial, final = 0.22515 0.105229 Final line search alpha, max atom move = 5.11669e-07 5.38424e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026654 | 0.026654 | 0.026654 | 0.0 | 69.19 Neigh | 0.008033 | 0.008033 | 0.008033 | 0.0 | 20.85 Comm | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002405 | | | 6.24 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: 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 = 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 : 47186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47186 -455.85794 -455.85794 -37.637357 135.89642 -146.85541 -101.95308 -455.85794 0 47200 -455.8585 -455.8585 -15.308317 -11.897849 -1.3816771 -32.645424 -455.8585 0 47218 -455.85879 -455.85879 24.897661 42.179539 -18.283449 50.796894 -455.85879 0 Loop time of 0.0521059 on 1 procs for 32 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.857940431 -455.858790128 -455.858790128 Force two-norm initial, final = 0.289833 0.087795 Force max component initial, final = 0.180614 0.062478 Final line search alpha, max atom move = 1.20974e-06 7.55818e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037563 | 0.037563 | 0.037563 | 0.0 | 72.09 Neigh | 0.0090277 | 0.0090277 | 0.0090277 | 0.0 | 17.33 Comm | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 3.41 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003683 | | | 7.07 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: 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 = 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 : 47218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47218 -455.86323 -455.86323 1.0878639 189.68822 -191.7879 5.3632772 -455.86323 0 47221 -455.86329 -455.86329 40.047194 40.545206 39.351451 40.244925 -455.86329 0 Loop time of 0.0166278 on 1 procs for 3 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 = -455.863231634 -455.863288238 -455.863288238 Force two-norm initial, final = 0.333848 0.0927702 Force max component initial, final = 0.235865 0.0498484 Final line search alpha, max atom move = 8.31169e-07 4.14324e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014807 | 0.014807 | 0.014807 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001348 | | | 8.11 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 : 47221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47221 -455.85041 -455.85041 119.75526 264.30285 -87.289141 182.25207 -455.85041 0 47225 -455.85045 -455.85045 3.1220588 15.240967 1.3564524 -7.2312427 -455.85045 0 Loop time of 0.0179722 on 1 procs for 4 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 = -455.850406432 -455.850453036 -455.850453036 Force two-norm initial, final = 0.410027 0.0333778 Force max component initial, final = 0.325038 0.0187401 Final line search alpha, max atom move = 9.21832e-06 1.72752e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014551 | 0.014551 | 0.014551 | 0.0 | 80.97 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 8.04 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001425 | | | 7.93 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47225 -455.81583 -455.81583 181.94388 282.53467 -80.099665 343.39664 -455.81583 0 47256 -455.81726 -455.81726 48.709736 68.024023 37.612469 40.492717 -455.81726 0 Loop time of 0.0485771 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 = -455.815827361 -455.817258987 -455.817258987 Force two-norm initial, final = 0.573533 0.108164 Force max component initial, final = 0.422336 0.0836552 Final line search alpha, max atom move = 7.19501e-07 6.019e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032113 | 0.032113 | 0.032113 | 0.0 | 66.11 Neigh | 0.011651 | 0.011651 | 0.011651 | 0.0 | 23.98 Comm | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003012 | | | 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 = 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 : 47256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47256 -455.76103 -455.76103 302.37835 319.49974 2.1555942 585.47972 -455.76103 0 47276 -455.76351 -455.76351 12.84395 21.854155 19.775592 -3.0978965 -455.76351 0 Loop time of 0.042177 on 1 procs for 20 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 = -455.761025216 -455.763508308 -455.763508308 Force two-norm initial, final = 0.841694 0.0467594 Force max component initial, final = 0.720129 0.0268827 Final line search alpha, max atom move = 3.31378e-06 8.90835e-08 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026518 | 0.026518 | 0.026518 | 0.0 | 62.87 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 26.91 Comm | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002668 | | | 6.33 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 : 47276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47276 -455.68726 -455.68726 317.48271 219.59076 21.060507 711.79688 -455.68726 0 47300 -455.69249 -455.69249 -36.240211 -36.586651 -48.937007 -23.196973 -455.69249 0 47303 -455.6925 -455.6925 36.751477 33.874148 38.561716 37.818567 -455.6925 0 Loop time of 0.048969 on 1 procs for 27 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 = -455.687264129 -455.692501825 -455.692501825 Force two-norm initial, final = 0.954598 0.0871067 Force max component initial, final = 0.875654 0.0474559 Final line search alpha, max atom move = 9.54476e-07 4.52955e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032436 | 0.032436 | 0.032436 | 0.0 | 66.24 Neigh | 0.011362 | 0.011362 | 0.011362 | 0.0 | 23.20 Comm | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003298 | | | 6.74 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: 15624 ave 15624 max 15624 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 : 47303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47303 -455.60259 -455.60259 368.07053 160.12903 72.215761 871.86681 -455.60259 0 47365 -455.61069 -455.61069 31.59512 17.440525 22.811205 54.53363 -455.61069 0 Loop time of 0.097754 on 1 procs for 62 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 = -455.602594496 -455.610694619 -455.610694619 Force two-norm initial, final = 1.13007 0.0789667 Force max component initial, final = 1.07277 0.0670831 Final line search alpha, max atom move = 1.55287e-06 1.04171e-07 Iterations, force evaluations = 62 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062536 | 0.062536 | 0.062536 | 0.0 | 63.97 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 25.58 Comm | 0.0036585 | 0.0036585 | 0.0036585 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 Other | | 0.006485 | | | 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 = 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 : 47365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47365 -455.51479 -455.51479 368.78488 75.387047 81.670329 949.29726 -455.51479 0 47391 -455.52116 -455.52116 20.102424 22.172047 13.326459 24.808765 -455.52116 0 Loop time of 0.053364 on 1 procs for 26 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 = -455.514789731 -455.521156939 -455.521156939 Force two-norm initial, final = 1.21645 0.0567987 Force max component initial, final = 1.16832 0.0305215 Final line search alpha, max atom move = 1.9489e-06 5.94835e-08 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033822 | 0.033822 | 0.033822 | 0.0 | 63.38 Neigh | 0.01396 | 0.01396 | 0.01396 | 0.0 | 26.16 Comm | 0.0019848 | 0.0019848 | 0.0019848 | 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 | | 0.003558 | | | 6.67 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: 15624 ave 15624 max 15624 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 = 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 : 47391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47391 -455.42263 -455.42263 354.21351 26.671365 86.863429 949.10573 -455.42263 0 47400 -455.42795 -455.42795 -105.3113 -69.821876 -122.49989 -123.61213 -455.42795 0 47480 -455.43197 -455.43197 11.21338 10.585042 8.1832669 14.871832 -455.43197 0 Loop time of 0.120803 on 1 procs for 89 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 = -455.422628945 -455.431970291 -455.431970291 Force two-norm initial, final = 1.21095 0.0296724 Force max component initial, final = 1.16837 0.0183021 Final line search alpha, max atom move = 8.33718e-06 1.52588e-07 Iterations, force evaluations = 89 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081351 | 0.081351 | 0.081351 | 0.0 | 67.34 Neigh | 0.026492 | 0.026492 | 0.026492 | 0.0 | 21.93 Comm | 0.0044365 | 0.0044365 | 0.0044365 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.08 Other | | 0.008412 | | | 6.96 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: 15624 ave 15624 max 15624 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 = 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 : 47480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47480 -455.33828 -455.33828 332.75543 -8.8198366 88.342885 918.74325 -455.33828 0 47500 -455.34419 -455.34419 221.78302 256.36451 206.14469 202.83986 -455.34419 0 47563 -455.34547 -455.34547 -2.6568486 -21.605157 5.7604858 7.8741251 -455.34547 0 Loop time of 0.111313 on 1 procs for 83 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 = -455.338281236 -455.345472378 -455.345472378 Force two-norm initial, final = 1.17393 0.0383389 Force max component initial, final = 1.13129 0.0266179 Final line search alpha, max atom move = 6.4412e-06 1.71451e-07 Iterations, force evaluations = 83 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077347 | 0.077347 | 0.077347 | 0.0 | 69.49 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 19.95 Comm | 0.0038948 | 0.0038948 | 0.0038948 | 0.0 | 3.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.10 Other | | 0.007733 | | | 6.95 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 = 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 : 47563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47563 -455.25928 -455.25928 310.68515 -30.823157 85.947579 876.93103 -455.25928 0 47600 -455.26595 -455.26595 -13.7172 -34.843628 12.137611 -18.445582 -455.26595 0 47632 -455.26705 -455.26705 -1.1749128 -5.2608626 -15.751696 17.48782 -455.26705 0 Loop time of 0.10124 on 1 procs for 69 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.259280628 -455.267048025 -455.267048025 Force two-norm initial, final = 1.12506 0.0466028 Force max component initial, final = 1.0801 0.0215343 Final line search alpha, max atom move = 3.5429e-06 7.62939e-08 Iterations, force evaluations = 69 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068204 | 0.068204 | 0.068204 | 0.0 | 67.37 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 22.10 Comm | 0.0036302 | 0.0036302 | 0.0036302 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.11 Other | | 0.006898 | | | 6.81 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: 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 = 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 : 47632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47632 -455.27308 -455.27308 -31.449529 -16.474053 -22.456753 -55.417781 -455.27308 0 47657 -455.27324 -455.27324 23.884555 -5.8775915 33.308032 44.223225 -455.27324 0 Loop time of 0.0472901 on 1 procs for 25 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 = -455.27308349 -455.273237449 -455.273237449 Force two-norm initial, final = 0.0830421 0.0693801 Force max component initial, final = 0.0682757 0.0544849 Final line search alpha, max atom move = 1.40028e-06 7.62939e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033077 | 0.033077 | 0.033077 | 0.0 | 69.94 Neigh | 0.0094049 | 0.0094049 | 0.0094049 | 0.0 | 19.89 Comm | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003065 | | | 6.48 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: 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 = 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 : 47657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47657 -455.20094 -455.20094 320.42169 16.160156 111.92088 833.18404 -455.20094 0 47699 -455.2056 -455.2056 -28.630682 -57.110287 -3.9527099 -24.82905 -455.2056 0 Loop time of 0.0686822 on 1 procs for 42 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 = -455.200940965 -455.205604785 -455.205604785 Force two-norm initial, final = 1.06441 0.0794881 Force max component initial, final = 1.02646 0.0703912 Final line search alpha, max atom move = 1.92926e-06 1.35803e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047081 | 0.047081 | 0.047081 | 0.0 | 68.55 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 20.99 Comm | 0.0023775 | 0.0023775 | 0.0023775 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.07 Other | | 0.004757 | | | 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: 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 = 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 : 47699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47699 -455.14688 -455.14688 239.99321 -21.891192 68.472436 673.39839 -455.14688 0 47700 -455.14699 -455.14699 -313.48502 -475.1233 -412.40105 -52.93071 -455.14699 0 47788 -455.15107 -455.15107 2.4848262 0.22803349 -3.6870204 10.913465 -455.15107 0 Loop time of 0.107658 on 1 procs for 89 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 = -455.146878323 -455.151073118 -455.151073118 Force two-norm initial, final = 0.859946 0.0206789 Force max component initial, final = 0.829857 0.0134466 Final line search alpha, max atom move = 2.26953e-05 3.05176e-07 Iterations, force evaluations = 89 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078931 | 0.078931 | 0.078931 | 0.0 | 73.32 Neigh | 0.017692 | 0.017692 | 0.017692 | 0.0 | 16.43 Comm | 0.0034747 | 0.0034747 | 0.0034747 | 0.0 | 3.23 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.10 Other | | 0.007437 | | | 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: 15624 ave 15624 max 15624 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 : 47788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47788 -455.10628 -455.10628 226.63575 29.153215 58.969628 591.78441 -455.10628 0 47800 -455.10838 -455.10838 -535.21945 -645.33056 -521.96891 -438.35887 -455.10838 0 47813 -455.10881 -455.10881 22.206341 24.010835 18.594239 24.013949 -455.10881 0 Loop time of 0.05124 on 1 procs for 25 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 = -455.106280343 -455.10881063 -455.10881063 Force two-norm initial, final = 0.755042 0.0589694 Force max component initial, final = 0.729447 0.0296056 Final line search alpha, max atom move = 2.57701e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03342 | 0.03342 | 0.03342 | 0.0 | 65.22 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 24.70 Comm | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003257 | | | 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: 15600 ave 15600 max 15600 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 : 47813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47813 -455.07638 -455.07638 193.33507 39.370463 66.589099 474.04565 -455.07638 0 47863 -455.0792 -455.0792 21.969489 37.441356 32.906744 -4.4396342 -455.0792 0 Loop time of 0.07529 on 1 procs for 50 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 = -455.076376722 -455.079202979 -455.079202979 Force two-norm initial, final = 0.606013 0.0661016 Force max component initial, final = 0.584435 0.0461719 Final line search alpha, max atom move = 1.65239e-06 7.62939e-08 Iterations, force evaluations = 50 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052402 | 0.052402 | 0.052402 | 0.0 | 69.60 Neigh | 0.015158 | 0.015158 | 0.015158 | 0.0 | 20.13 Comm | 0.0025687 | 0.0025687 | 0.0025687 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.005098 | | | 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: 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 = 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 : 47863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47863 -455.05815 -455.05815 139.90248 44.712738 66.144072 308.85063 -455.05815 0 47900 -455.05917 -455.05917 -4.426357 -2.3761773 6.6853749 -17.588269 -455.05917 0 47930 -455.05957 -455.05957 46.084739 48.982351 54.82166 34.450205 -455.05957 0 Loop time of 0.113435 on 1 procs for 67 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 = -455.058150995 -455.059567168 -455.059567168 Force two-norm initial, final = 0.402753 0.102361 Force max component initial, final = 0.380836 0.0676074 Final line search alpha, max atom move = 7.46735e-07 5.04848e-08 Iterations, force evaluations = 67 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069687 | 0.069687 | 0.069687 | 0.0 | 61.43 Neigh | 0.032275 | 0.032275 | 0.032275 | 0.0 | 28.45 Comm | 0.0042272 | 0.0042272 | 0.0042272 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.09 Other | | 0.007126 | | | 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: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 47930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47930 -455.04782 -455.04782 113.01588 51.045968 71.91581 216.08585 -455.04782 0 47956 -455.04818 -455.04818 7.5310828 2.2423071 24.810638 -4.4596968 -455.04818 0 Loop time of 0.0482569 on 1 procs for 26 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 = -455.047818755 -455.048178963 -455.048178963 Force two-norm initial, final = 0.29175 0.0389353 Force max component initial, final = 0.266477 0.0305997 Final line search alpha, max atom move = 6.39342e-06 1.95637e-07 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030422 | 0.030422 | 0.030422 | 0.0 | 63.04 Neigh | 0.012941 | 0.012941 | 0.012941 | 0.0 | 26.82 Comm | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.002994 | | | 6.20 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: 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 = 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 : 47956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47956 -455.04442 -455.04442 29.287067 4.5278919 28.428298 54.905011 -455.04442 0 47960 -455.04442 -455.04442 11.011879 -10.718806 10.578849 33.175594 -455.04442 0 Loop time of 0.023555 on 1 procs for 4 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 = -455.044415487 -455.044416066 -455.044416066 Force two-norm initial, final = 0.0796469 0.0501687 Force max component initial, final = 0.0677148 0.0409159 Final line search alpha, max atom move = 3.72931e-06 1.52588e-07 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017439 | 0.017439 | 0.017439 | 0.0 | 74.04 Neigh | 0.0032036 | 0.0032036 | 0.0032036 | 0.0 | 13.60 Comm | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001629 | | | 6.92 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: 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 = 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 : 47960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47960 -455.04812 -455.04812 -10.067173 -6.6750372 1.3739923 -24.900475 -455.04812 0 47989 -455.04837 -455.04837 1.5701089 1.1390149 -3.7395761 7.310888 -455.04837 0 Loop time of 0.0515149 on 1 procs for 29 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 = -455.048120744 -455.048372205 -455.048372205 Force two-norm initial, final = 0.0392843 0.0180275 Force max component initial, final = 0.0307103 0.00901686 Final line search alpha, max atom move = 3.05176e-05 2.75173e-07 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036152 | 0.036152 | 0.036152 | 0.0 | 70.18 Neigh | 0.010028 | 0.010028 | 0.010028 | 0.0 | 19.47 Comm | 0.001807 | 0.001807 | 0.001807 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.003489 | | | 6.77 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 = 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 : 47989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47989 -455.05951 -455.05951 -62.893757 4.9122397 -26.275276 -167.31824 -455.05951 0 48000 -455.05967 -455.05967 -53.218519 -90.170127 16.768413 -86.253842 -455.05967 0 48009 -455.05972 -455.05972 34.070541 59.92971 26.86271 15.419202 -455.05972 0 Loop time of 0.0422111 on 1 procs for 20 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 = -455.05951366 -455.059719862 -455.059719862 Force two-norm initial, final = 0.214221 0.085056 Force max component initial, final = 0.206355 0.0739055 Final line search alpha, max atom move = 1.39052e-06 1.02767e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031422 | 0.031422 | 0.031422 | 0.0 | 74.44 Neigh | 0.0060718 | 0.0060718 | 0.0060718 | 0.0 | 14.38 Comm | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 3.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.11 Other | | 0.003235 | | | 7.66 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: 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 = 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 : 48009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48009 -455.07891 -455.07891 -76.560474 58.507102 -10.173043 -278.01548 -455.07891 0 48018 -455.07933 -455.07933 86.088253 91.195576 60.96062 106.10856 -455.07933 0 Loop time of 0.0278509 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 = -455.078913021 -455.079334167 -455.079334167 Force two-norm initial, final = 0.358129 0.190416 Force max component initial, final = 0.342851 0.130871 Final line search alpha, max atom move = 2.70058e-07 3.53428e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020256 | 0.020256 | 0.020256 | 0.0 | 72.73 Neigh | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 16.75 Comm | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001911 | | | 6.86 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: 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 = 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 : 48018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48018 -455.10697 -455.10697 -70.981253 77.852919 9.390055 -300.18673 -455.10697 0 48053 -455.10881 -455.10881 1.1642389 -4.3118138 8.1212432 -0.31671278 -455.10881 0 Loop time of 0.0611591 on 1 procs for 35 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.106974454 -455.108811884 -455.108811884 Force two-norm initial, final = 0.401564 0.0198074 Force max component initial, final = 0.370143 0.0100128 Final line search alpha, max atom move = 3.04784e-05 3.05176e-07 Iterations, force evaluations = 35 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043758 | 0.043758 | 0.043758 | 0.0 | 71.55 Neigh | 0.011021 | 0.011021 | 0.011021 | 0.0 | 18.02 Comm | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.004149 | | | 6.78 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: 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 = 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 : 48053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48053 -455.14677 -455.14677 -205.76733 -35.048715 -57.35882 -524.89446 -455.14677 0 48077 -455.14891 -455.14891 9.6711797 -21.590903 14.366923 36.23752 -455.14891 0 Loop time of 0.053365 on 1 procs for 24 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 = -455.146765609 -455.148912602 -455.148912602 Force two-norm initial, final = 0.669957 0.0619998 Force max component initial, final = 0.647144 0.044686 Final line search alpha, max atom move = 1.87283e-06 8.36894e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036528 | 0.036528 | 0.036528 | 0.0 | 68.45 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 21.18 Comm | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003583 | | | 6.71 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: 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 : 48077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48077 -455.19692 -455.19692 -239.07417 -69.248034 -62.162167 -585.81232 -455.19692 0 48100 -455.20044 -455.20044 -149.34844 -196.69801 -179.71787 -71.629427 -455.20044 0 48150 -455.20206 -455.20206 75.432922 89.150024 38.336983 98.811759 -455.20206 0 Loop time of 0.101173 on 1 procs for 73 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.196924809 -455.202063955 -455.202063955 Force two-norm initial, final = 0.759059 0.171844 Force max component initial, final = 0.722104 0.121813 Final line search alpha, max atom move = 3.64685e-07 4.44235e-08 Iterations, force evaluations = 73 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067874 | 0.067874 | 0.067874 | 0.0 | 67.09 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 22.89 Comm | 0.0036867 | 0.0036867 | 0.0036867 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.08 Other | | 0.006353 | | | 6.28 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: 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -455.26269 -455.26269 -205.09947 47.043756 -44.354953 -617.98722 -455.26269 0 48187 -455.26715 -455.26715 7.1956291 1.0228067 -7.07374 27.637821 -455.26715 0 Loop time of 0.056885 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 = -455.262688752 -455.267153722 -455.267153722 Force two-norm initial, final = 0.797002 0.044602 Force max component initial, final = 0.761529 0.0340661 Final line search alpha, max atom move = 3.75782e-06 1.28015e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040167 | 0.040167 | 0.040167 | 0.0 | 70.61 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 19.37 Comm | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.003757 | | | 6.61 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 = 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 : 48187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48187 -455.3368 -455.3368 -283.91031 -18.761432 -92.031521 -740.93798 -455.3368 0 48200 -455.3409 -455.3409 -105.31682 -154.93881 106.83902 -267.85068 -455.3409 0 48283 -455.34486 -455.34486 5.9934325 10.605226 9.5433713 -2.1682999 -455.34486 0 Loop time of 0.141784 on 1 procs for 96 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 = -455.336801368 -455.344863462 -455.344863462 Force two-norm initial, final = 0.95105 0.0240706 Force max component initial, final = 0.912829 0.0130585 Final line search alpha, max atom move = 1.52588e-05 1.99257e-07 Iterations, force evaluations = 96 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092638 | 0.092638 | 0.092638 | 0.0 | 65.34 Neigh | 0.034282 | 0.034282 | 0.034282 | 0.0 | 24.18 Comm | 0.0052676 | 0.0052676 | 0.0052676 | 0.0 | 3.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.09 Other | | 0.009455 | | | 6.67 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 = 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 : 48283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48283 -455.42274 -455.42274 -295.52403 6.6784987 -74.943622 -818.30697 -455.42274 0 48300 -455.42788 -455.42788 -157.85969 -258.057 -149.26058 -66.261493 -455.42788 0 48331 -455.42912 -455.42912 46.641015 53.930826 32.611088 53.381132 -455.42912 0 Loop time of 0.0727689 on 1 procs for 48 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 = -455.422737351 -455.429115938 -455.429115938 Force two-norm initial, final = 1.04278 0.107885 Force max component initial, final = 1.00785 0.0663827 Final line search alpha, max atom move = 6.94601e-07 4.61095e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048963 | 0.048963 | 0.048963 | 0.0 | 67.29 Neigh | 0.016388 | 0.016388 | 0.016388 | 0.0 | 22.52 Comm | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 3.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.004729 | | | 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: 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 = 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 : 48331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48331 -455.50935 -455.50935 -263.11873 30.409501 -44.536456 -775.22924 -455.50935 0 48393 -455.51774 -455.51774 13.50558 5.9083862 8.5366248 26.07173 -455.51774 0 Loop time of 0.0919299 on 1 procs for 62 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.50935038 -455.51774211 -455.51774211 Force two-norm initial, final = 0.996252 0.0454119 Force max component initial, final = 0.954508 0.0321132 Final line search alpha, max atom move = 4.90986e-06 1.57671e-07 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059555 | 0.059555 | 0.059555 | 0.0 | 64.78 Neigh | 0.023462 | 0.023462 | 0.023462 | 0.0 | 25.52 Comm | 0.0033047 | 0.0033047 | 0.0033047 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.005535 | | | 6.02 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: 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 = 57 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 : 48393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48393 -455.59753 -455.59753 -306.81564 -66.647099 -54.267831 -799.53198 -455.59753 0 48400 -455.60203 -455.60203 -140.55151 -95.636938 -57.299258 -268.71834 -455.60203 0 48454 -455.60595 -455.60595 -14.108241 -6.7739122 -31.677727 -3.8730845 -455.60595 0 Loop time of 0.0978839 on 1 procs for 61 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 = -455.597529306 -455.605946736 -455.605946736 Force two-norm initial, final = 1.02702 0.0492429 Force max component initial, final = 0.984175 0.0389799 Final line search alpha, max atom move = 4.05959e-06 1.58242e-07 Iterations, force evaluations = 61 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06087 | 0.06087 | 0.06087 | 0.0 | 62.19 Neigh | 0.027544 | 0.027544 | 0.027544 | 0.0 | 28.14 Comm | 0.003583 | 0.003583 | 0.003583 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.09 Other | | 0.005784 | | | 5.91 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: 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 = 63 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 : 48454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48454 -455.68141 -455.68141 -334.83661 -142.70094 -69.366295 -792.4426 -455.68141 0 48500 -455.68727 -455.68727 -88.718452 -84.234095 -1.9328099 -179.98845 -455.68727 0 48504 -455.68741 -455.68741 81.371946 124.82601 94.523494 24.766336 -455.68741 0 Loop time of 0.0864439 on 1 procs for 50 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 = -455.681408564 -455.687412038 -455.687412038 Force two-norm initial, final = 1.02784 0.198108 Force max component initial, final = 0.975197 0.153544 Final line search alpha, max atom move = 2.69459e-07 4.13738e-08 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051459 | 0.051459 | 0.051459 | 0.0 | 59.53 Neigh | 0.026688 | 0.026688 | 0.026688 | 0.0 | 30.87 Comm | 0.003269 | 0.003269 | 0.003269 | 0.0 | 3.78 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 | 0.08 Other | | 0.004934 | | | 5.71 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 = 66 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 : 48504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48504 -455.75194 -455.75194 -217.1434 -74.86437 89.87262 -666.43845 -455.75194 0 48562 -455.75848 -455.75848 32.708111 74.22525 -0.75197712 24.651059 -455.75848 0 Loop time of 0.0982299 on 1 procs for 58 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 = -455.751941415 -455.758477231 -455.758477231 Force two-norm initial, final = 0.863973 0.110778 Force max component initial, final = 0.819885 0.0912887 Final line search alpha, max atom move = 8.35744e-07 7.62939e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062448 | 0.062448 | 0.062448 | 0.0 | 63.57 Neigh | 0.025733 | 0.025733 | 0.025733 | 0.0 | 26.20 Comm | 0.0036163 | 0.0036163 | 0.0036163 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.09 Other | | 0.006347 | | | 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 = 57 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 : 48562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48562 -455.80776 -455.80776 -221.48365 -175.17253 35.480252 -524.75866 -455.80776 0 48600 -455.81198 -455.81198 -203.43551 -319.66449 -79.410375 -211.23167 -455.81198 0 48627 -455.81328 -455.81328 17.012518 38.139837 -0.077021062 12.974739 -455.81328 0 Loop time of 0.0924451 on 1 procs for 65 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 = -455.807757809 -455.813277104 -455.813277104 Force two-norm initial, final = 0.714108 0.0550621 Force max component initial, final = 0.645461 0.046904 Final line search alpha, max atom move = 2.96006e-06 1.38839e-07 Iterations, force evaluations = 65 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058446 | 0.058446 | 0.058446 | 0.0 | 63.22 Neigh | 0.025045 | 0.025045 | 0.025045 | 0.0 | 27.09 Comm | 0.0034244 | 0.0034244 | 0.0034244 | 0.0 | 3.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.08 Other | | 0.00543 | | | 5.87 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: 15600 ave 15600 max 15600 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 = 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 : 48627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48627 -455.84477 -455.84477 -164.95299 -230.12085 89.069812 -353.80792 -455.84477 0 48638 -455.84563 -455.84563 50.647233 44.442652 61.833061 45.665985 -455.84563 0 Loop time of 0.033998 on 1 procs for 11 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 = -455.84477276 -455.845631065 -455.845631065 Force two-norm initial, final = 0.541402 0.115133 Force max component initial, final = 0.435114 0.0760114 Final line search alpha, max atom move = 7.10276e-07 5.39891e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024247 | 0.024247 | 0.024247 | 0.0 | 71.32 Neigh | 0.0060387 | 0.0060387 | 0.0060387 | 0.0 | 17.76 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002519 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 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 : 48638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48638 -455.85617 -455.85617 -26.071943 -185.92395 203.17751 -95.469393 -455.85617 0 48656 -455.85689 -455.85689 20.006112 28.396647 23.598716 8.0229746 -455.85689 0 Loop time of 0.0307758 on 1 procs for 18 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 = -455.856167282 -455.856885678 -455.856885678 Force two-norm initial, final = 0.363771 0.0531318 Force max component initial, final = 0.249835 0.034926 Final line search alpha, max atom move = 4.11515e-06 1.43726e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023424 | 0.023424 | 0.023424 | 0.0 | 76.11 Neigh | 0.0042248 | 0.0042248 | 0.0042248 | 0.0 | 13.73 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002134 | | | 6.93 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 = 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 : 48656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48656 -455.84916 -455.84916 54.284028 -134.40397 215.15552 82.100533 -455.84916 0 48661 -455.84923 -455.84923 4.9832665 16.441562 0.37929564 -1.8710584 -455.84923 0 Loop time of 0.02001 on 1 procs for 5 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 = -455.849164292 -455.84922633 -455.84922633 Force two-norm initial, final = 0.329395 0.0373716 Force max component initial, final = 0.264556 0.020223 Final line search alpha, max atom move = 7.54528e-06 1.52588e-07 Iterations, force evaluations = 5 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017102 | 0.017102 | 0.017102 | 0.0 | 85.46 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 3.46 Comm | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.14 Other | | 0.001617 | | | 8.08 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 : 48661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48661 -455.82763 -455.82763 131.46491 -80.427532 227.09675 247.72552 -455.82763 0 48683 -455.82842 -455.82842 24.915748 17.273427 17.025963 40.447855 -455.82842 0 Loop time of 0.0611579 on 1 procs for 22 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 = -455.827626501 -455.828419738 -455.828419738 Force two-norm initial, final = 0.4369 0.0616639 Force max component initial, final = 0.304613 0.0497328 Final line search alpha, max atom move = 1.91428e-06 9.52024e-08 Iterations, force evaluations = 22 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042476 | 0.042476 | 0.042476 | 0.0 | 69.45 Neigh | 0.011817 | 0.011817 | 0.011817 | 0.0 | 19.32 Comm | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.11 Other | | 0.004654 | | | 7.61 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: 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 = 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 : 48683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48683 -455.79885 -455.79885 203.38911 -43.448196 254.49034 399.1252 -455.79885 0 48700 -455.79999 -455.79999 -4.4439226 -2.5457299 -12.210896 1.4248583 -455.79999 0 48711 -455.80013 -455.80013 -8.7040409 -2.8237559 -3.6303557 -19.658011 -455.80013 0 Loop time of 0.0513721 on 1 procs for 28 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 = -455.798850384 -455.8001262 -455.8001262 Force two-norm initial, final = 0.597273 0.0313009 Force max component initial, final = 0.490811 0.0241703 Final line search alpha, max atom move = 1.1828e-05 2.85886e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033572 | 0.033572 | 0.033572 | 0.0 | 65.35 Neigh | 0.012564 | 0.012564 | 0.012564 | 0.0 | 24.46 Comm | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003306 | | | 6.44 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: 15600 ave 15600 max 15600 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 = 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 : 48711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48711 -455.76825 -455.76825 183.26398 -53.994581 223.86766 379.91885 -455.76825 0 48729 -455.76926 -455.76926 37.397608 61.498684 38.336862 12.357279 -455.76926 0 Loop time of 0.041471 on 1 procs for 18 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 = -455.768250281 -455.769257512 -455.769257512 Force two-norm initial, final = 0.559194 0.0937936 Force max component initial, final = 0.467255 0.0756641 Final line search alpha, max atom move = 7.54332e-07 5.70759e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027852 | 0.027852 | 0.027852 | 0.0 | 67.16 Neigh | 0.009284 | 0.009284 | 0.009284 | 0.0 | 22.39 Comm | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.002825 | | | 6.81 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: 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 : 48729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48729 -455.73869 -455.73869 213.39129 3.7749023 237.95169 398.44727 -455.73869 0 48749 -455.74003 -455.74003 31.791359 36.082071 35.41832 23.873687 -455.74003 0 Loop time of 0.0385859 on 1 procs for 20 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 = -455.738694682 -455.740034073 -455.740034073 Force two-norm initial, final = 0.585366 0.0772634 Force max component initial, final = 0.490088 0.0443943 Final line search alpha, max atom move = 1.49594e-06 6.64111e-08 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026046 | 0.026046 | 0.026046 | 0.0 | 67.50 Neigh | 0.0085945 | 0.0085945 | 0.0085945 | 0.0 | 22.27 Comm | 0.001375 | 0.001375 | 0.001375 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.002532 | | | 6.56 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: 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 = 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 : 48749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48749 -455.71454 -455.71454 179.79948 -16.700546 196.74759 359.35139 -455.71454 0 48800 -455.71623 -455.71623 10.727409 14.829839 17.664396 -0.31200895 -455.71623 0 48803 -455.71623 -455.71623 28.166229 11.596897 1.1463034 71.755486 -455.71623 0 Loop time of 0.0997159 on 1 procs for 54 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.714544318 -455.716234502 -455.716234502 Force two-norm initial, final = 0.518173 0.0903488 Force max component initial, final = 0.442053 0.0882634 Final line search alpha, max atom move = 8.6439e-07 7.62939e-08 Iterations, force evaluations = 54 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059062 | 0.059062 | 0.059062 | 0.0 | 59.23 Neigh | 0.030863 | 0.030863 | 0.030863 | 0.0 | 30.95 Comm | 0.00384 | 0.00384 | 0.00384 | 0.0 | 3.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.07 Other | | 0.005853 | | | 5.87 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: 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 = 76 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 : 48803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48803 -455.69874 -455.69874 138.01867 -24.823262 113.00137 325.87789 -455.69874 0 48835 -455.69934 -455.69934 14.110587 15.406875 28.999597 -2.0747095 -455.69934 0 Loop time of 0.062377 on 1 procs for 32 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 = -455.698743494 -455.699339089 -455.699339089 Force two-norm initial, final = 0.431079 0.0434449 Force max component initial, final = 0.400917 0.0356815 Final line search alpha, max atom move = 4.27639e-06 1.52588e-07 Iterations, force evaluations = 32 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04371 | 0.04371 | 0.04371 | 0.0 | 70.07 Neigh | 0.011837 | 0.011837 | 0.011837 | 0.0 | 18.98 Comm | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.004619 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631 ave 3631 max 3631 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 = 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 : 48835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48835 -455.69072 -455.69072 83.826436 1.6384775 89.353012 160.48782 -455.69072 0 48860 -455.691 -455.691 -8.1168731 -20.267853 -11.878067 7.7953 -455.691 0 Loop time of 0.043134 on 1 procs for 25 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.690723365 -455.690997936 -455.690997936 Force two-norm initial, final = 0.230566 0.0338792 Force max component initial, final = 0.197459 0.0249394 Final line search alpha, max atom move = 1.00797e-05 2.51383e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028923 | 0.028923 | 0.028923 | 0.0 | 67.05 Neigh | 0.0097923 | 0.0097923 | 0.0097923 | 0.0 | 22.70 Comm | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.002827 | | | 6.55 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 = 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 : 48860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48860 -455.6917 -455.6917 19.499481 -8.5940942 -4.9621907 72.054727 -455.6917 0 48864 -455.6917 -455.6917 3.8667733 2.9479872 2.5495786 6.1027542 -455.6917 0 Loop time of 0.0228989 on 1 procs for 4 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 = -455.691699946 -455.691702516 -455.691702516 Force two-norm initial, final = 0.0915721 0.0212439 Force max component initial, final = 0.0886592 0.0075087 Final line search alpha, max atom move = 1.52588e-05 1.14574e-07 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017561 | 0.017561 | 0.017561 | 0.0 | 76.69 Neigh | 0.002809 | 0.002809 | 0.002809 | 0.0 | 12.27 Comm | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001763 | | | 7.70 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48864 -455.70141 -455.70141 -10.693549 38.242062 -43.116838 -27.20587 -455.70141 0 48866 -455.70142 -455.70142 42.197996 56.838593 29.509561 40.245833 -455.70142 0 Loop time of 0.0140779 on 1 procs for 2 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 = -455.701412354 -455.701418222 -455.701418222 Force two-norm initial, final = 0.0831026 0.0969657 Force max component initial, final = 0.0530533 0.0699324 Final line search alpha, max atom move = 1.16574e-06 8.15227e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012522 | 0.012522 | 0.012522 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001146 | | | 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: 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 : 48866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48866 -455.71895 -455.71895 -13.850821 108.92651 -65.304851 -85.174127 -455.71895 0 48877 -455.71926 -455.71926 -0.12340752 -0.27680624 -3.0723397 2.9789234 -455.71926 0 Loop time of 0.028707 on 1 procs for 11 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 = -455.718951547 -455.719261103 -455.719261103 Force two-norm initial, final = 0.201684 0.0179045 Force max component initial, final = 0.134025 0.00378122 Final line search alpha, max atom move = 3.05176e-05 1.15394e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022498 | 0.022498 | 0.022498 | 0.0 | 78.37 Neigh | 0.0030506 | 0.0030506 | 0.0030506 | 0.0 | 10.63 Comm | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.14 Other | | 0.002194 | | | 7.64 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 = 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 : 48877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48877 -455.74301 -455.74301 -95.934797 58.519449 -142.14546 -204.17838 -455.74301 0 48889 -455.74342 -455.74342 26.759016 10.188379 27.437479 42.651189 -455.74342 0 Loop time of 0.0251 on 1 procs for 12 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 = -455.743007562 -455.743422555 -455.743422555 Force two-norm initial, final = 0.323413 0.0672175 Force max component initial, final = 0.25122 0.052482 Final line search alpha, max atom move = 1.81182e-06 9.50877e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018464 | 0.018464 | 0.018464 | 0.0 | 73.56 Neigh | 0.0040176 | 0.0040176 | 0.0040176 | 0.0 | 16.01 Comm | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.00171 | | | 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: 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 : 48889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48889 -455.7708 -455.7708 -102.54979 63.989952 -146.55532 -225.084 -455.7708 0 48900 -455.77148 -455.77148 -15.894524 -35.814149 24.490495 -36.359918 -455.77148 0 48902 -455.77148 -455.77148 41.387179 25.811356 65.331456 33.018724 -455.77148 0 Loop time of 0.029937 on 1 procs for 13 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 = -455.770795422 -455.771482509 -455.771482509 Force two-norm initial, final = 0.352882 0.100666 Force max component initial, final = 0.27692 0.08038 Final line search alpha, max atom move = 6.61512e-07 5.31723e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023579 | 0.023579 | 0.023579 | 0.0 | 78.76 Neigh | 0.0029395 | 0.0029395 | 0.0029395 | 0.0 | 9.82 Comm | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 3.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.13 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002326 | | | 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: 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 : 48902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48902 -455.79939 -455.79939 -107.6585 69.230627 -130.92511 -261.28101 -455.79939 0 48915 -455.80046 -455.80046 44.631986 -2.5577828 82.615274 53.838467 -455.80046 0 Loop time of 0.0338399 on 1 procs for 13 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 = -455.799391814 -455.800456426 -455.800456426 Force two-norm initial, final = 0.386726 0.128468 Force max component initial, final = 0.321423 0.101635 Final line search alpha, max atom move = 7.50665e-07 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027007 | 0.027007 | 0.027007 | 0.0 | 79.81 Neigh | 0.0029089 | 0.0029089 | 0.0029089 | 0.0 | 8.60 Comm | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002836 | | | 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: 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 = 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 : 48915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48915 -455.82573 -455.82573 -100.64142 41.936354 -121.92603 -221.93457 -455.82573 0 48925 -455.82673 -455.82673 36.190022 -15.105263 55.488465 68.186863 -455.82673 0 Loop time of 0.0318081 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 = -455.825725715 -455.826732316 -455.826732316 Force two-norm initial, final = 0.333182 0.119237 Force max component initial, final = 0.272993 0.0838828 Final line search alpha, max atom move = 4.26845e-07 3.58049e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024357 | 0.024357 | 0.024357 | 0.0 | 76.57 Neigh | 0.0037696 | 0.0037696 | 0.0037696 | 0.0 | 11.85 Comm | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002569 | | | 8.08 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 = 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 : 48925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48925 -455.84528 -455.84528 -69.755458 61.613029 -139.57891 -131.3005 -455.84528 0 48952 -455.84638 -455.84638 108.78439 75.515743 132.77151 118.06592 -455.84638 0 Loop time of 0.0522342 on 1 procs for 27 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 = -455.845278654 -455.84638472 -455.84638472 Force two-norm initial, final = 0.260987 0.241554 Force max component initial, final = 0.171675 0.163316 Final line search alpha, max atom move = 1.37376e-07 2.24357e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034776 | 0.034776 | 0.034776 | 0.0 | 66.58 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 22.97 Comm | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.00352 | | | 6.74 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: 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 = 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 : 48952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48952 -455.85308 -455.85308 79.603515 218.44481 -35.081181 55.446918 -455.85308 0 48964 -455.85334 -455.85334 13.898101 21.284945 22.405538 -1.9961798 -455.85334 0 Loop time of 0.0271699 on 1 procs for 12 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 = -455.853075318 -455.853338435 -455.853338435 Force two-norm initial, final = 0.287667 0.0440692 Force max component initial, final = 0.268647 0.0275606 Final line search alpha, max atom move = 5.53645e-06 1.52588e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021079 | 0.021079 | 0.021079 | 0.0 | 77.58 Neigh | 0.0030963 | 0.0030963 | 0.0030963 | 0.0 | 11.40 Comm | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002064 | | | 7.59 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: 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 : 48964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48964 -455.84268 -455.84268 82.59729 237.03268 -107.6289 118.38809 -455.84268 0 48973 -455.84287 -455.84287 2.6373626 3.1213993 -18.022917 22.813605 -455.84287 0 Loop time of 0.0254591 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 = -455.842681211 -455.842866721 -455.842866721 Force two-norm initial, final = 0.355396 0.0410177 Force max component initial, final = 0.291517 0.0280581 Final line search alpha, max atom move = 5.71387e-06 1.6032e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019079 | 0.019079 | 0.019079 | 0.0 | 74.94 Neigh | 0.0035877 | 0.0035877 | 0.0035877 | 0.0 | 14.09 Comm | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001941 | | | 7.62 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: 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 : 48973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48973 -455.81105 -455.81105 165.14473 254.37252 -103.28871 344.35037 -455.81105 0 49000 -455.81191 -455.81191 -8.8776659 -7.9358758 -8.6951289 -10.001993 -455.81191 0 49006 -455.81192 -455.81192 -0.51472311 -15.454245 -8.7395184 22.649594 -455.81192 0 Loop time of 0.057121 on 1 procs for 33 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 = -455.811048625 -455.811916247 -455.811916247 Force two-norm initial, final = 0.55154 0.0359523 Force max component initial, final = 0.423524 0.0278546 Final line search alpha, max atom move = 5.47801e-06 1.52588e-07 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039245 | 0.039245 | 0.039245 | 0.0 | 68.71 Neigh | 0.011743 | 0.011743 | 0.011743 | 0.0 | 20.56 Comm | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003946 | | | 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: 15624 ave 15624 max 15624 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 : 49006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49006 -455.75792 -455.75792 239.35834 225.13138 -49.735762 542.6794 -455.75792 0 49032 -455.76033 -455.76033 15.586703 3.5361648 22.565428 20.658516 -455.76033 0 Loop time of 0.0475779 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 = -455.757921338 -455.76033203 -455.76033203 Force two-norm initial, final = 0.748214 0.0431535 Force max component initial, final = 0.667521 0.0277677 Final line search alpha, max atom move = 4.77886e-06 1.32698e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033477 | 0.033477 | 0.033477 | 0.0 | 70.36 Neigh | 0.0089025 | 0.0089025 | 0.0089025 | 0.0 | 18.71 Comm | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.00349 | | | 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: 15624 ave 15624 max 15624 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 : 49032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49032 -455.68696 -455.68696 304.83271 190.88596 17.742021 705.87016 -455.68696 0 49068 -455.69126 -455.69126 16.734486 11.73241 18.370403 20.100646 -455.69126 0 Loop time of 0.061424 on 1 procs for 36 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 = -455.686964071 -455.691258646 -455.691258646 Force two-norm initial, final = 0.929273 0.0459491 Force max component initial, final = 0.868376 0.0247218 Final line search alpha, max atom move = 3.0861e-06 7.62939e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040933 | 0.040933 | 0.040933 | 0.0 | 66.64 Neigh | 0.013965 | 0.013965 | 0.013965 | 0.0 | 22.74 Comm | 0.0022247 | 0.0022247 | 0.0022247 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004245 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 49068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49068 -455.60301 -455.60301 337.34819 132.0681 46.526689 833.44977 -455.60301 0 49100 -455.60963 -455.60963 77.837182 165.73183 45.395146 22.384571 -455.60963 0 49137 -455.6101 -455.6101 56.043407 80.185662 48.315155 39.629404 -455.6101 0 Loop time of 0.137433 on 1 procs for 69 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.603005372 -455.610101638 -455.610101638 Force two-norm initial, final = 1.08031 0.128178 Force max component initial, final = 1.02552 0.0987088 Final line search alpha, max atom move = 3.8646e-07 3.8147e-08 Iterations, force evaluations = 69 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096289 | 0.096289 | 0.096289 | 0.0 | 70.06 Neigh | 0.026148 | 0.026148 | 0.026148 | 0.0 | 19.03 Comm | 0.0048351 | 0.0048351 | 0.0048351 | 0.0 | 3.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.10 Other | | 0.01001 | | | 7.28 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 = 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 : 49137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49137 -455.51546 -455.51546 383.52499 132.74467 102.03808 915.79223 -455.51546 0 49200 -455.52247 -455.52247 17.66567 -82.708626 157.11285 -21.40721 -455.52247 0 49204 -455.52252 -455.52252 2.9096905 8.2655504 7.3316731 -6.8681521 -455.52252 0 Loop time of 0.114981 on 1 procs for 67 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 = -455.515455398 -455.522519799 -455.522519799 Force two-norm initial, final = 1.18008 0.031415 Force max component initial, final = 1.12707 0.0101775 Final line search alpha, max atom move = 7.62939e-06 7.76483e-08 Iterations, force evaluations = 67 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064149 | 0.064149 | 0.064149 | 0.0 | 55.79 Neigh | 0.039425 | 0.039425 | 0.039425 | 0.0 | 34.29 Comm | 0.0046597 | 0.0046597 | 0.0046597 | 0.0 | 4.05 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.07 Other | | 0.006648 | | | 5.78 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 94 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49204 -455.42538 -455.42538 328.77135 8.6975534 77.757746 899.85876 -455.42538 0 49266 -455.43384 -455.43384 14.536742 7.9462051 29.128701 6.5353194 -455.43384 0 Loop time of 0.088253 on 1 procs for 62 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 = -455.42538442 -455.433841187 -455.433841187 Force two-norm initial, final = 1.15516 0.0427065 Force max component initial, final = 1.10775 0.0358679 Final line search alpha, max atom move = 4.25416e-06 1.52588e-07 Iterations, force evaluations = 62 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059892 | 0.059892 | 0.059892 | 0.0 | 67.86 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 21.38 Comm | 0.0032034 | 0.0032034 | 0.0032034 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.10 Other | | 0.006206 | | | 7.03 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: 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 = 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 : 49266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49266 -455.34074 -455.34074 330.4702 -14.47519 107.74114 898.14465 -455.34074 0 49300 -455.34721 -455.34721 -26.373094 -31.76096 -2.6568329 -44.701489 -455.34721 0 49333 -455.34806 -455.34806 2.0303147 7.718266 3.5229269 -5.1502488 -455.34806 0 Loop time of 0.0929532 on 1 procs for 67 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 = -455.34074427 -455.348059476 -455.348059476 Force two-norm initial, final = 1.15123 0.0205702 Force max component initial, final = 1.10592 0.00950934 Final line search alpha, max atom move = 1.52588e-05 1.45101e-07 Iterations, force evaluations = 67 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058892 | 0.058892 | 0.058892 | 0.0 | 63.36 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 26.59 Comm | 0.0035965 | 0.0035965 | 0.0035965 | 0.0 | 3.87 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.005653 | | | 6.08 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 = 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 : 49333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49333 -455.26391 -455.26391 309.42991 -0.25977935 83.679766 844.86975 -455.26391 0 49371 -455.26918 -455.26918 10.630122 -3.3667759 10.388754 24.868388 -455.26918 0 Loop time of 0.059474 on 1 procs for 38 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 = -455.26391175 -455.269177435 -455.269177435 Force two-norm initial, final = 1.07872 0.0463333 Force max component initial, final = 1.0406 0.0306215 Final line search alpha, max atom move = 4.33362e-06 1.32702e-07 Iterations, force evaluations = 38 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038855 | 0.038855 | 0.038855 | 0.0 | 65.33 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 24.70 Comm | 0.0022264 | 0.0022264 | 0.0022264 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003653 | | | 6.14 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: 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 = 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 : 49371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49371 -455.2785 -455.2785 -35.714791 -20.172487 0.53957982 -87.511467 -455.2785 0 49400 -455.27885 -455.27885 100.85879 152.1843 80.92908 69.463003 -455.27885 0 49430 -455.27933 -455.27933 4.2182194 13.936008 -16.939563 15.658214 -455.27933 0 Loop time of 0.105202 on 1 procs for 59 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 = -455.278495762 -455.279330737 -455.279330737 Force two-norm initial, final = 0.123372 0.0478908 Force max component initial, final = 0.107813 0.0208674 Final line search alpha, max atom move = 3.80879e-06 7.94793e-08 Iterations, force evaluations = 59 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062634 | 0.062634 | 0.062634 | 0.0 | 59.54 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 29.97 Comm | 0.004153 | 0.004153 | 0.004153 | 0.0 | 3.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.09 Other | | 0.006774 | | | 6.44 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 = 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 : 49430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49430 -455.20738 -455.20738 297.20972 34.417491 63.240827 793.97083 -455.20738 0 49483 -455.21208 -455.21208 14.889113 16.007706 11.985822 16.67381 -455.21208 0 Loop time of 0.0906711 on 1 procs for 53 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 = -455.207377853 -455.212084599 -455.212084599 Force two-norm initial, final = 1.0108 0.0363683 Force max component initial, final = 0.978132 0.0205364 Final line search alpha, max atom move = 7.43014e-06 1.52588e-07 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058103 | 0.058103 | 0.058103 | 0.0 | 64.08 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 25.47 Comm | 0.0032883 | 0.0032883 | 0.0032883 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.07 Other | | 0.006123 | | | 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: 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 = 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 : 49483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49483 -455.15349 -455.15349 280.05302 48.907156 85.881346 705.37055 -455.15349 0 49500 -455.15681 -455.15681 222.42841 258.66408 191.77735 216.84379 -455.15681 0 49512 -455.15726 -455.15726 -14.298363 -17.602634 -39.41097 14.118513 -455.15726 0 Loop time of 0.047878 on 1 procs for 29 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 = -455.153493078 -455.157256551 -455.157256551 Force two-norm initial, final = 0.901963 0.0632939 Force max component initial, final = 0.869204 0.0485784 Final line search alpha, max atom move = 1.76722e-06 8.58488e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034626 | 0.034626 | 0.034626 | 0.0 | 72.32 Neigh | 0.0083373 | 0.0083373 | 0.0083373 | 0.0 | 17.41 Comm | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 3.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003279 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49512 -455.11185 -455.11185 208.60704 8.9620313 24.803603 592.05548 -455.11185 0 49559 -455.11621 -455.11621 42.89368 50.969415 36.279687 41.431939 -455.11621 0 Loop time of 0.076848 on 1 procs for 47 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 = -455.11184765 -455.116213769 -455.116213769 Force two-norm initial, final = 0.753837 0.0994023 Force max component initial, final = 0.729757 0.0628422 Final line search alpha, max atom move = 7.13903e-07 4.48633e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049132 | 0.049132 | 0.049132 | 0.0 | 63.93 Neigh | 0.019862 | 0.019862 | 0.019862 | 0.0 | 25.85 Comm | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.004969 | | | 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: 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 : 49559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49559 -455.08433 -455.08433 210.26194 65.449868 84.429652 480.90629 -455.08433 0 49600 -455.08653 -455.08653 56.567025 -66.441007 55.881839 180.26024 -455.08653 0 49625 -455.08685 -455.08685 -1.2762672 -12.053192 -0.89713163 9.1215223 -455.08685 0 Loop time of 0.102307 on 1 procs for 66 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 = -455.084330588 -455.086848461 -455.086848461 Force two-norm initial, final = 0.624664 0.0247397 Force max component initial, final = 0.592865 0.0148627 Final line search alpha, max atom move = 1.02665e-05 1.52588e-07 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065474 | 0.065474 | 0.065474 | 0.0 | 64.00 Neigh | 0.026326 | 0.026326 | 0.026326 | 0.0 | 25.73 Comm | 0.0037637 | 0.0037637 | 0.0037637 | 0.0 | 3.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006629 | | | 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 = 58 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 : 49625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49625 -455.066 -455.066 114.28901 -4.2963457 32.459567 314.70382 -455.066 0 49660 -455.06677 -455.06677 23.528401 20.350963 21.779921 28.454318 -455.06677 0 Loop time of 0.0574138 on 1 procs for 35 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 = -455.065997847 -455.066769318 -455.066769318 Force two-norm initial, final = 0.3989 0.0546558 Force max component initial, final = 0.388045 0.0350821 Final line search alpha, max atom move = 3.88463e-06 1.36281e-07 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0367 | 0.0367 | 0.0367 | 0.0 | 63.92 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 26.02 Comm | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003617 | | | 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: 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 = 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 : 49660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49660 -455.05508 -455.05508 90.053345 24.099959 39.248549 206.81153 -455.05508 0 49700 -455.05576 -455.05576 -85.471188 -171.53662 -115.92737 31.050427 -455.05576 0 49712 -455.05583 -455.05583 -0.22069712 -1.7378775 -0.39589157 1.4716777 -455.05583 0 Loop time of 0.0776262 on 1 procs for 52 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 = -455.055082536 -455.055830794 -455.055830794 Force two-norm initial, final = 0.265606 0.0108098 Force max component initial, final = 0.255033 0.00214331 Final line search alpha, max atom move = 6.10352e-05 1.30817e-07 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054127 | 0.054127 | 0.054127 | 0.0 | 69.73 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 19.29 Comm | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 3.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.09 Other | | 0.005674 | | | 7.31 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: 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 = 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 : 49712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49712 -455.05235 -455.05235 20.484127 1.5391843 3.2891561 56.624042 -455.05235 0 49713 -455.05235 -455.05235 20.484127 1.5391843 3.2891561 56.624042 -455.05235 0 Loop time of 0.0172491 on 1 procs for 1 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.052350444 -455.052350444 -455.052350444 Force two-norm initial, final = 0.0724919 0.0724919 Force max component initial, final = 0.0698325 0.0698325 Final line search alpha, max atom move = 2.18506e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014108 | 0.014108 | 0.014108 | 0.0 | 81.79 Neigh | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 6.18 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.15 Other | | 0.001492 | | | 8.65 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: 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 : 49713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49713 -455.05649 -455.05649 -3.3311693 4.8259784 -6.6583129 -8.1611732 -455.05649 0 49772 -455.05661 -455.05661 13.744657 0.56882532 36.788165 3.876981 -455.05661 0 Loop time of 0.113116 on 1 procs for 59 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.056490897 -455.056606917 -455.056606917 Force two-norm initial, final = 0.0178745 0.0466014 Force max component initial, final = 0.0100649 0.045371 Final line search alpha, max atom move = 0.0275506 0.00125 Iterations, force evaluations = 59 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094597 | 0.094597 | 0.094597 | 0.0 | 83.63 Neigh | 0.0055711 | 0.0055711 | 0.0055711 | 0.0 | 4.93 Comm | 0.0033114 | 0.0033114 | 0.0033114 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.11 Other | | 0.009507 | | | 8.40 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: 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 = 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 : 49772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49772 -455.06834 -455.06834 -53.586243 2.9225047 13.166981 -176.84821 -455.06834 0 49799 -455.06854 -455.06854 2.1115099 -10.706877 8.5589084 8.4824982 -455.06854 0 Loop time of 0.0689039 on 1 procs for 27 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 = -455.06833554 -455.068543472 -455.068543472 Force two-norm initial, final = 0.224939 0.0226643 Force max component initial, final = 0.218098 0.0132029 Final line search alpha, max atom move = 2.31144e-05 3.05176e-07 Iterations, force evaluations = 27 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041856 | 0.041856 | 0.041856 | 0.0 | 60.74 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 28.76 Comm | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.00452 | | | 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: 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 = 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 : 49799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49799 -455.08837 -455.08837 -110.70539 -13.313489 -29.867027 -288.93567 -455.08837 0 49800 -455.08839 -455.08839 96.254401 163.01236 150.35592 -24.605077 -455.08839 0 49900 -455.08905 -455.08905 -13.32801 -18.05729 -4.630112 -17.296629 -455.08905 0 50000 -455.08907 -455.08907 -0.76480785 -4.1595769 0.070235257 1.7949181 -455.08907 0 50100 -455.08907 -455.08907 0.14626826 0.45045616 -0.0017272167 -0.0099241709 -455.08907 0 50200 -455.08907 -455.08907 -0.030866266 0.10672689 -0.043965452 -0.15536024 -455.08907 0 50300 -455.08907 -455.08907 0.00022147881 -0.01280051 0.00063806979 0.012826877 -455.08907 0 50400 -455.08907 -455.08907 0.0023671586 -0.00093834057 0.002503629 0.0055361875 -455.08907 0 50500 -455.08907 -455.08907 6.1391281e-05 -0.00027466731 7.5160846e-05 0.00038368031 -455.08907 0 50600 -455.08907 -455.08907 4.7601364e-09 1.1585068e-08 1.3892952e-08 -1.1197611e-08 -455.08907 0 50700 -455.08907 -455.08907 4.9668838e-08 4.1814698e-08 5.3052797e-08 5.413902e-08 -455.08907 0 50800 -455.08907 -455.08907 3.6813852e-09 8.7683456e-09 4.423521e-09 -2.1477112e-09 -455.08907 0 50804 -455.08907 -455.08907 1.3477433e-08 -6.4319156e-10 2.2088978e-08 1.8986514e-08 -455.08907 0 Loop time of 0.916415 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.088366369 -455.089066082 -455.089066082 Force two-norm initial, final = 0.367058 3.63485e-11 Force max component initial, final = 0.356308 2.72359e-11 Final line search alpha, max atom move = 1 2.72359e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77583 | 0.77583 | 0.77583 | 0.0 | 84.66 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 3.73 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 3.01 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.12 Other | | 0.07751 | | | 8.46 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: 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 = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50804 -455.11789 -455.11789 -159.79977 -12.963227 -53.096503 -413.33958 -455.11789 0 50827 -455.11905 -455.11905 64.492956 72.454788 82.587753 38.436328 -455.11905 0 Loop time of 0.0431452 on 1 procs for 23 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.11788539 -455.119053826 -455.119053826 Force two-norm initial, final = 0.527861 0.146075 Force max component initial, final = 0.509663 0.101814 Final line search alpha, max atom move = 3.21078e-07 3.26904e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028853 | 0.028853 | 0.028853 | 0.0 | 66.88 Neigh | 0.0099266 | 0.0099266 | 0.0099266 | 0.0 | 23.01 Comm | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.002739 | | | 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 = 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 : 50827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50827 -455.15746 -455.15746 -142.03906 42.198534 15.643374 -483.9591 -455.15746 0 50864 -455.16025 -455.16025 16.631914 24.413821 24.498005 0.98391655 -455.16025 0 Loop time of 0.0638001 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 = -455.157455067 -455.16024848 -455.16024848 Force two-norm initial, final = 0.617464 0.0500273 Force max component initial, final = 0.596622 0.030194 Final line search alpha, max atom move = 4.09403e-06 1.23615e-07 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042034 | 0.042034 | 0.042034 | 0.0 | 65.88 Neigh | 0.015097 | 0.015097 | 0.015097 | 0.0 | 23.66 Comm | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004215 | | | 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: 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 = 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 : 50864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50864 -455.20923 -455.20923 -230.44083 -19.307366 -52.100315 -619.91482 -455.20923 0 50900 -455.21357 -455.21357 26.535992 133.93033 65.009999 -119.33236 -455.21357 0 50904 -455.21368 -455.21368 64.419978 86.453393 39.540914 67.265628 -455.21368 0 Loop time of 0.0684459 on 1 procs for 40 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 = -455.209232394 -455.213683609 -455.213683609 Force two-norm initial, final = 0.793362 0.145923 Force max component initial, final = 0.764094 0.10652 Final line search alpha, max atom move = 2.8353e-07 3.02017e-08 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046265 | 0.046265 | 0.046265 | 0.0 | 67.59 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 21.93 Comm | 0.00248 | 0.00248 | 0.00248 | 0.0 | 3.62 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.16 Other | | 0.004563 | | | 6.67 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: 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 = 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 : 50904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50904 -455.27411 -455.27411 -212.13766 46.547999 -44.413305 -638.54767 -455.27411 0 50946 -455.27944 -455.27944 51.940615 52.959345 35.093754 67.768746 -455.27944 0 Loop time of 0.0630062 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 = -455.274106864 -455.279435925 -455.279435925 Force two-norm initial, final = 0.82167 0.132015 Force max component initial, final = 0.786835 0.0835228 Final line search alpha, max atom move = 6.37955e-07 5.32838e-08 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042678 | 0.042678 | 0.042678 | 0.0 | 67.74 Neigh | 0.013953 | 0.013953 | 0.013953 | 0.0 | 22.15 Comm | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004076 | | | 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: 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 = 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 : 50946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50946 -455.35134 -455.35134 -238.98136 40.779054 -50.168784 -707.55434 -455.35134 0 51000 -455.3569 -455.3569 -73.84624 -63.054229 -125.0294 -33.455089 -455.3569 0 51051 -455.35805 -455.35805 5.5879305 2.6653127 6.4134894 7.6849893 -455.35805 0 Loop time of 0.137711 on 1 procs for 105 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 = -455.351338231 -455.358047383 -455.358047383 Force two-norm initial, final = 0.908865 0.0157102 Force max component initial, final = 0.87162 0.00946978 Final line search alpha, max atom move = 3.05176e-05 2.88995e-07 Iterations, force evaluations = 105 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093864 | 0.093864 | 0.093864 | 0.0 | 68.16 Neigh | 0.029307 | 0.029307 | 0.029307 | 0.0 | 21.28 Comm | 0.0049419 | 0.0049419 | 0.0049419 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.10 Other | | 0.009448 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 51051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51051 -455.43589 -455.43589 -289.95147 2.7513913 -75.291179 -797.31463 -455.43589 0 51100 -455.44194 -455.44194 -34.427306 40.374642 153.47773 -297.1343 -455.44194 0 51114 -455.44219 -455.44219 37.889356 51.375491 52.166955 10.125623 -455.44219 0 Loop time of 0.0996261 on 1 procs for 63 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 = -455.435889996 -455.442189064 -455.442189064 Force two-norm initial, final = 1.01849 0.0937401 Force max component initial, final = 0.981949 0.0642292 Final line search alpha, max atom move = 1.18784e-06 7.62939e-08 Iterations, force evaluations = 63 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064527 | 0.064527 | 0.064527 | 0.0 | 64.77 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 25.06 Comm | 0.0036836 | 0.0036836 | 0.0036836 | 0.0 | 3.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.08 Other | | 0.006348 | | | 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: 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 = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51114 -455.52268 -455.52268 -266.98017 29.982583 -20.243649 -810.67945 -455.52268 0 51162 -455.52906 -455.52906 47.044895 92.838014 -2.6363713 50.933042 -455.52906 0 Loop time of 0.079016 on 1 procs for 48 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 = -455.522678411 -455.529061614 -455.529061614 Force two-norm initial, final = 1.03131 0.135085 Force max component initial, final = 0.998115 0.114242 Final line search alpha, max atom move = 6.67827e-07 7.62939e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053809 | 0.053809 | 0.053809 | 0.0 | 68.10 Neigh | 0.016999 | 0.016999 | 0.016999 | 0.0 | 21.51 Comm | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.005401 | | | 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: 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 : 51162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51162 -455.60655 -455.60655 -260.3005 22.024149 -57.731223 -745.19441 -455.60655 0 51200 -455.61302 -455.61302 60.365915 109.51298 -12.676982 84.26175 -455.61302 0 51216 -455.61448 -455.61448 16.449545 16.547741 23.301594 9.4993007 -455.61448 0 Loop time of 0.082058 on 1 procs for 54 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 = -455.60654621 -455.614476475 -455.614476475 Force two-norm initial, final = 0.961457 0.0487593 Force max component initial, final = 0.917246 0.0286748 Final line search alpha, max atom move = 2.61226e-06 7.4906e-08 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051347 | 0.051347 | 0.051347 | 0.0 | 62.57 Neigh | 0.022612 | 0.022612 | 0.022612 | 0.0 | 27.56 Comm | 0.0030079 | 0.0030079 | 0.0030079 | 0.0 | 3.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.07 Other | | 0.005018 | | | 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 = 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 : 51216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51216 -455.68704 -455.68704 -288.66105 -117.31532 -5.0257671 -743.64205 -455.68704 0 51300 -455.69392 -455.69392 22.252889 -85.159689 68.120185 83.798171 -455.69392 0 51391 -455.69493 -455.69493 -2.1683004 -4.7268801 -2.4944466 0.71642541 -455.69493 0 Loop time of 0.2346 on 1 procs for 175 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 = -455.687043462 -455.694932552 -455.694932552 Force two-norm initial, final = 0.954217 0.00764472 Force max component initial, final = 0.91511 0.00581419 Final line search alpha, max atom move = 0.00012207 7.09739e-07 Iterations, force evaluations = 175 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15697 | 0.15697 | 0.15697 | 0.0 | 66.91 Neigh | 0.05292 | 0.05292 | 0.05292 | 0.0 | 22.56 Comm | 0.0083325 | 0.0083325 | 0.0083325 | 0.0 | 3.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.10 Other | | 0.01612 | | | 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: 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 = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51391 -455.75716 -455.75716 -285.71278 -201.63229 4.7521262 -660.25816 -455.75716 0 51400 -455.75993 -455.75993 295.45877 167.73528 385.17959 333.46143 -455.75993 0 51487 -455.76115 -455.76115 7.9335275 3.7308713 11.983041 8.0866698 -455.76115 0 Loop time of 0.137379 on 1 procs for 96 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 = -455.757156496 -455.7611522 -455.7611522 Force two-norm initial, final = 0.875447 0.0218479 Force max component initial, final = 0.812312 0.0147364 Final line search alpha, max atom move = 2.0709e-05 3.05176e-07 Iterations, force evaluations = 96 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09188 | 0.09188 | 0.09188 | 0.0 | 66.88 Neigh | 0.031225 | 0.031225 | 0.031225 | 0.0 | 22.73 Comm | 0.0048234 | 0.0048234 | 0.0048234 | 0.0 | 3.51 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 | | 0.009317 | | | 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 = 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 : 51487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51487 -455.8069 -455.8069 -224.89952 -236.8723 61.38143 -499.20769 -455.8069 0 51500 -455.80875 -455.80875 -4.7470642 -4.9561642 18.948927 -28.233956 -455.80875 0 51531 -455.80926 -455.80926 15.73816 19.105121 11.967607 16.141751 -455.80926 0 Loop time of 0.0623751 on 1 procs for 44 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 = -455.80689738 -455.809258054 -455.809258054 Force two-norm initial, final = 0.703737 0.0370045 Force max component initial, final = 0.614045 0.023498 Final line search alpha, max atom move = 8.41368e-06 1.97705e-07 Iterations, force evaluations = 44 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046647 | 0.046647 | 0.046647 | 0.0 | 74.79 Neigh | 0.0089984 | 0.0089984 | 0.0089984 | 0.0 | 14.43 Comm | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 3.15 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.10 Other | | 0.00468 | | | 7.50 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: 15600 ave 15600 max 15600 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51531 -455.83499 -455.83499 -136.04348 -227.68131 111.32916 -291.77828 -455.83499 0 51542 -455.83573 -455.83573 32.812879 30.027305 15.152615 53.258716 -455.83573 0 Loop time of 0.0307379 on 1 procs for 11 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 = -455.834988601 -455.835729188 -455.835729188 Force two-norm initial, final = 0.486244 0.0851337 Force max component initial, final = 0.358841 0.0655088 Final line search alpha, max atom move = 1.23195e-06 8.07038e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022982 | 0.022982 | 0.022982 | 0.0 | 74.77 Neigh | 0.0043008 | 0.0043008 | 0.0043008 | 0.0 | 13.99 Comm | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002403 | | | 7.82 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51542 -455.84078 -455.84078 -18.377672 -180.35146 160.98434 -35.7659 -455.84078 0 51558 -455.84129 -455.84129 50.151298 25.893507 73.390564 51.169822 -455.84129 0 Loop time of 0.0318928 on 1 procs for 16 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 = -455.840777784 -455.841292152 -455.841292152 Force two-norm initial, final = 0.305284 0.116819 Force max component initial, final = 0.22178 0.0902258 Final line search alpha, max atom move = 8.45589e-07 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025215 | 0.025215 | 0.025215 | 0.0 | 79.06 Neigh | 0.0032606 | 0.0032606 | 0.0032606 | 0.0 | 10.22 Comm | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002396 | | | 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: 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 : 51558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51558 -455.82867 -455.82867 100.8178 -125.27373 260.99512 166.732 -455.82867 0 51568 -455.82886 -455.82886 60.751713 6.3090393 76.432163 99.513936 -455.82886 0 Loop time of 0.029604 on 1 procs for 10 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 = -455.828665641 -455.828855487 -455.828855487 Force two-norm initial, final = 0.412449 0.156043 Force max component initial, final = 0.320935 0.122366 Final line search alpha, max atom move = 3.11744e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022409 | 0.022409 | 0.022409 | 0.0 | 75.70 Neigh | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 13.29 Comm | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002176 | | | 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: 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 : 51568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51568 -455.8036 -455.8036 192.7459 -86.401453 288.79068 375.84847 -455.8036 0 51578 -455.80406 -455.80406 7.10886 -7.8093494 11.936307 17.199623 -455.80406 0 Loop time of 0.027673 on 1 procs for 10 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 = -455.803600603 -455.804055882 -455.804055882 Force two-norm initial, final = 0.5975 0.0421192 Force max component initial, final = 0.462177 0.0211476 Final line search alpha, max atom move = 3.78941e-06 8.01371e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019814 | 0.019814 | 0.019814 | 0.0 | 71.60 Neigh | 0.0051529 | 0.0051529 | 0.0051529 | 0.0 | 18.62 Comm | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001755 | | | 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: 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 : 51578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51578 -455.7719 -455.7719 185.42992 -67.987673 232.24736 392.03006 -455.7719 0 51590 -455.77274 -455.77274 12.414953 -7.7761078 5.5580023 39.462963 -455.77274 0 Loop time of 0.0303431 on 1 procs for 12 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 = -455.771895229 -455.77274185 -455.77274185 Force two-norm initial, final = 0.57617 0.0689198 Force max component initial, final = 0.48213 0.0485267 Final line search alpha, max atom move = 2.26378e-06 1.09854e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020925 | 0.020925 | 0.020925 | 0.0 | 68.96 Neigh | 0.006186 | 0.006186 | 0.006186 | 0.0 | 20.39 Comm | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002147 | | | 7.07 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: 15600 ave 15600 max 15600 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 : 51590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51590 -455.73886 -455.73886 200.92178 -61.347441 215.63627 448.4765 -455.73886 0 51600 -455.73996 -455.73996 3.8720973 15.891998 23.953487 -28.229193 -455.73996 0 51606 -455.74025 -455.74025 3.713859 19.015426 -1.7296971 -6.1441514 -455.74025 0 Loop time of 0.0375061 on 1 procs for 16 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 = -455.738862847 -455.740254286 -455.740254286 Force two-norm initial, final = 0.626497 0.0428846 Force max component initial, final = 0.55161 0.0233979 Final line search alpha, max atom move = 6.52143e-06 1.52588e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027277 | 0.027277 | 0.027277 | 0.0 | 72.73 Neigh | 0.0060346 | 0.0060346 | 0.0060346 | 0.0 | 16.09 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002887 | | | 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: 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 = 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 : 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 -455.70852 -455.70852 177.74958 -37.251846 184.40231 386.09828 -455.70852 0 51683 -455.71077 -455.71077 27.01907 27.776608 67.37655 -14.095947 -455.71077 0 Loop time of 0.100779 on 1 procs for 77 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 = -455.708517663 -455.710774412 -455.710774412 Force two-norm initial, final = 0.546684 0.0916339 Force max component initial, final = 0.474947 0.0828936 Final line search alpha, max atom move = 1.41463e-06 1.17264e-07 Iterations, force evaluations = 77 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068497 | 0.068497 | 0.068497 | 0.0 | 67.97 Neigh | 0.022054 | 0.022054 | 0.022054 | 0.0 | 21.88 Comm | 0.0035098 | 0.0035098 | 0.0035098 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.11 Other | | 0.006612 | | | 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: 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 = 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 : 51683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51683 -455.68566 -455.68566 169.85523 -19.587262 214.31544 314.83752 -455.68566 0 51700 -455.68631 -455.68631 -16.933404 -26.241303 -15.940077 -8.6188319 -455.68631 0 51703 -455.68632 -455.68632 15.40494 15.829136 15.847048 14.538635 -455.68632 0 Loop time of 0.039614 on 1 procs for 20 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 = -455.685657466 -455.68631715 -455.68631715 Force two-norm initial, final = 0.478565 0.0369775 Force max component initial, final = 0.387329 0.0194961 Final line search alpha, max atom move = 7.5526e-06 1.47246e-07 Iterations, force evaluations = 20 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025208 | 0.025208 | 0.025208 | 0.0 | 63.63 Neigh | 0.010415 | 0.010415 | 0.010415 | 0.0 | 26.29 Comm | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002468 | | | 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: 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 = 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 : 51703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51703 -455.66885 -455.66885 122.00112 -17.734927 119.32321 264.41509 -455.66885 0 51731 -455.66956 -455.66956 -2.000671 -32.963501 5.3549863 21.606502 -455.66956 0 Loop time of 0.0519929 on 1 procs for 28 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 = -455.66885117 -455.669563369 -455.669563369 Force two-norm initial, final = 0.365606 0.0528268 Force max component initial, final = 0.32533 0.040563 Final line search alpha, max atom move = 3.75023e-06 1.5212e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033302 | 0.033302 | 0.033302 | 0.0 | 64.05 Neigh | 0.013207 | 0.013207 | 0.013207 | 0.0 | 25.40 Comm | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003488 | | | 6.71 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: 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 = 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 : 51731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51731 -455.66137 -455.66137 63.940206 -44.172101 59.999968 175.99275 -455.66137 0 51782 -455.66171 -455.66171 6.3075937 5.1043794 -6.0919858 19.910388 -455.66171 0 Loop time of 0.0835869 on 1 procs for 51 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 = -455.661368842 -455.661707574 -455.661707574 Force two-norm initial, final = 0.238453 0.0283956 Force max component initial, final = 0.216556 0.0244975 Final line search alpha, max atom move = 1.24574e-05 3.05176e-07 Iterations, force evaluations = 51 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052515 | 0.052515 | 0.052515 | 0.0 | 62.83 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 26.60 Comm | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.00557 | | | 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: 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 = 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 : 51782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51782 -455.66294 -455.66294 30.443236 17.836866 -1.5954651 75.088307 -455.66294 0 51783 -455.66294 -455.66294 30.443236 17.836866 -1.5954651 75.088307 -455.66294 0 Loop time of 0.0133832 on 1 procs for 1 steps with 116 atoms 119.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.662939715 -455.662939715 -455.662939715 Force two-norm initial, final = 0.095927 0.095927 Force max component initial, final = 0.0923984 0.0923984 Final line search alpha, max atom move = 8.25706e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01126 | 0.01126 | 0.01126 | 0.0 | 84.13 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 5.19 Comm | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.15 Other | | 0.001011 | | | 7.55 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: 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 : 51783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51783 -455.67325 -455.67325 12.715352 52.800541 -46.258811 31.604327 -455.67325 0 51800 -455.67333 -455.67333 -9.0289071 -23.984151 -21.704923 18.602353 -455.67333 0 51802 -455.67333 -455.67333 31.453225 26.890825 15.081328 52.387521 -455.67333 0 Loop time of 0.0416749 on 1 procs for 19 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 = -455.673247367 -455.673331641 -455.673331641 Force two-norm initial, final = 0.0993546 0.07733 Force max component initial, final = 0.0649727 0.0644638 Final line search alpha, max atom move = 1.21754e-06 7.84873e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031629 | 0.031629 | 0.031629 | 0.0 | 75.89 Neigh | 0.0050693 | 0.0050693 | 0.0050693 | 0.0 | 12.16 Comm | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 3.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.003528 | | | 8.47 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 = 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 : 51802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51802 -455.69161 -455.69161 -26.894674 77.740599 -74.776929 -83.647694 -455.69161 0 51815 -455.69185 -455.69185 36.591917 37.061594 37.579642 35.134515 -455.69185 0 Loop time of 0.0411398 on 1 procs for 13 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 = -455.691613493 -455.691852028 -455.691852028 Force two-norm initial, final = 0.180587 0.0807492 Force max component initial, final = 0.10293 0.0462441 Final line search alpha, max atom move = 1.64981e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027822 | 0.027822 | 0.027822 | 0.0 | 67.63 Neigh | 0.0086644 | 0.0086644 | 0.0086644 | 0.0 | 21.06 Comm | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.003109 | | | 7.56 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 : 51815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51815 -455.71627 -455.71627 -59.932874 93.217808 -91.27474 -181.74169 -455.71627 0 51827 -455.71691 -455.71691 31.326177 27.731531 100.84087 -34.593867 -455.71691 0 Loop time of 0.0293581 on 1 procs for 12 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 = -455.716269485 -455.716906248 -455.716906248 Force two-norm initial, final = 0.292083 0.13841 Force max component initial, final = 0.223626 0.124092 Final line search alpha, max atom move = 3.20847e-07 3.98146e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02179 | 0.02179 | 0.02179 | 0.0 | 74.22 Neigh | 0.0045142 | 0.0045142 | 0.0045142 | 0.0 | 15.38 Comm | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001996 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 : 51827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51827 -455.74524 -455.74524 -96.973729 79.6953 -58.770238 -311.84625 -455.74524 0 51842 -455.74619 -455.74619 45.22699 36.387078 29.390756 69.903136 -455.74619 0 Loop time of 0.030056 on 1 procs for 15 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 = -455.745242248 -455.746186062 -455.746186062 Force two-norm initial, final = 0.417681 0.110664 Force max component initial, final = 0.38369 0.0860245 Final line search alpha, max atom move = 8.88289e-07 7.64146e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022336 | 0.022336 | 0.022336 | 0.0 | 74.31 Neigh | 0.0044501 | 0.0044501 | 0.0044501 | 0.0 | 14.81 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.00223 | | | 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: 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 : 51842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51842 -455.77559 -455.77559 -102.30115 79.615388 -150.65576 -235.86308 -455.77559 0 51855 -455.77689 -455.77689 5.8281819 -3.1796169 13.745909 6.918254 -455.77689 0 Loop time of 0.02666 on 1 procs for 13 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 = -455.775593315 -455.776886348 -455.776886348 Force two-norm initial, final = 0.379167 0.0527302 Force max component initial, final = 0.290174 0.0169117 Final line search alpha, max atom move = 2.25566e-06 3.8147e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021633 | 0.021633 | 0.021633 | 0.0 | 81.14 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 8.39 Comm | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.001886 | | | 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: 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 = 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 : 51855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51855 -455.80433 -455.80433 -138.26926 42.989815 -174.87932 -282.91826 -455.80433 0 51867 -455.80554 -455.80554 10.929681 6.8177655 37.550245 -11.578967 -455.80554 0 Loop time of 0.0242188 on 1 procs for 12 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.804328437 -455.805535052 -455.805535052 Force two-norm initial, final = 0.427405 0.0729192 Force max component initial, final = 0.348038 0.046195 Final line search alpha, max atom move = 1.65156e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020239 | 0.020239 | 0.020239 | 0.0 | 83.57 Neigh | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 6.03 Comm | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.15 Other | | 0.00176 | | | 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: 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 : 51867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51867 -455.82695 -455.82695 -97.552827 83.868292 -145.59215 -230.93462 -455.82695 0 51885 -455.82799 -455.82799 57.789808 50.633078 54.018156 68.71819 -455.82799 0 Loop time of 0.045568 on 1 procs for 18 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 = -455.826953523 -455.827993126 -455.827993126 Force two-norm initial, final = 0.361068 0.139475 Force max component initial, final = 0.284061 0.0845334 Final line search alpha, max atom move = 4.46626e-07 3.77548e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032386 | 0.032386 | 0.032386 | 0.0 | 71.07 Neigh | 0.008117 | 0.008117 | 0.008117 | 0.0 | 17.81 Comm | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003459 | | | 7.59 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: 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 : 51885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51885 -455.83829 -455.83829 18.543855 191.15898 -112.63174 -22.895677 -455.83829 0 51900 -455.83866 -455.83866 -25.239781 173.16144 -144.88203 -103.99875 -455.83866 0 51903 -455.83872 -455.83872 -24.441412 -45.562872 -40.123354 12.361988 -455.83872 0 Loop time of 0.030175 on 1 procs for 18 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 = -455.838291903 -455.838720992 -455.838720992 Force two-norm initial, final = 0.277763 0.0809252 Force max component initial, final = 0.235112 0.0560243 Final line search alpha, max atom move = 2.46108e-06 1.3788e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02432 | 0.02432 | 0.02432 | 0.0 | 80.60 Neigh | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 8.00 Comm | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002452 | | | 8.12 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: 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 = 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 : 51903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51903 -455.83185 -455.83185 26.867574 154.20562 -170.43577 96.832872 -455.83185 0 51908 -455.83189 -455.83189 21.593854 0.11966649 8.6754584 55.986436 -455.83189 0 Loop time of 0.0202379 on 1 procs for 5 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 = -455.831849043 -455.831892163 -455.831892163 Force two-norm initial, final = 0.310108 0.0821333 Force max component initial, final = 0.209629 0.0688583 Final line search alpha, max atom move = 1.10799e-06 7.62939e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016497 | 0.016497 | 0.016497 | 0.0 | 81.52 Neigh | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 7.43 Comm | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.13 Other | | 0.001567 | | | 7.74 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 = 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 : 51908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51908 -455.80362 -455.80362 164.26512 234.91489 -82.462293 340.34278 -455.80362 0 51925 -455.80484 -455.80484 33.0838 46.952282 17.602708 34.69641 -455.80484 0 Loop time of 0.0342329 on 1 procs for 17 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 = -455.803618469 -455.804842986 -455.804842986 Force two-norm initial, final = 0.536394 0.0766753 Force max component initial, final = 0.418608 0.057747 Final line search alpha, max atom move = 1.3291e-06 7.67518e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022198 | 0.022198 | 0.022198 | 0.0 | 64.85 Neigh | 0.0085509 | 0.0085509 | 0.0085509 | 0.0 | 24.98 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002143 | | | 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: 15600 ave 15600 max 15600 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 : 51925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51925 -455.75468 -455.75468 251.41542 271.12832 -30.336327 513.45425 -455.75468 0 51950 -455.75689 -455.75689 3.8017506 -5.4878084 1.2098015 15.683259 -455.75689 0 Loop time of 0.046114 on 1 procs for 25 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 = -455.75468254 -455.756887999 -455.756887999 Force two-norm initial, final = 0.73621 0.0293684 Force max component initial, final = 0.631579 0.0192886 Final line search alpha, max atom move = 1.18135e-05 2.27867e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030284 | 0.030284 | 0.030284 | 0.0 | 65.67 Neigh | 0.010901 | 0.010901 | 0.010901 | 0.0 | 23.64 Comm | 0.001684 | 0.001684 | 0.001684 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.12 Other | | 0.003189 | | | 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 = 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 : 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 -455.6873 -455.6873 273.59377 170.21642 -9.8725726 660.43747 -455.6873 0 51987 -455.69097 -455.69097 8.0948995 11.972011 3.7055276 8.6071599 -455.69097 0 Loop time of 0.066468 on 1 procs for 37 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 = -455.687304416 -455.690971593 -455.690971593 Force two-norm initial, final = 0.866021 0.0292226 Force max component initial, final = 0.812505 0.0147324 Final line search alpha, max atom move = 1.03573e-05 1.52588e-07 Iterations, force evaluations = 37 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045288 | 0.045288 | 0.045288 | 0.0 | 68.14 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 20.83 Comm | 0.0023608 | 0.0023608 | 0.0023608 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.10 Other | | 0.004909 | | | 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: 15600 ave 15600 max 15600 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 : 51987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51987 -455.60644 -455.60644 310.61549 123.64567 25.260102 782.94071 -455.60644 0 52000 -455.61078 -455.61078 190.79827 96.502846 27.363737 448.52822 -455.61078 0 52039 -455.61229 -455.61229 29.643678 48.294204 13.195174 27.441658 -455.61229 0 Loop time of 0.081634 on 1 procs for 52 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 = -455.606443373 -455.612294264 -455.612294264 Force two-norm initial, final = 1.01302 0.0736668 Force max component initial, final = 0.963385 0.0594491 Final line search alpha, max atom move = 1.73397e-06 1.03083e-07 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052915 | 0.052915 | 0.052915 | 0.0 | 64.82 Neigh | 0.020013 | 0.020013 | 0.020013 | 0.0 | 24.52 Comm | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.005552 | | | 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 = 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 : 52039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52039 -455.52028 -455.52028 342.5185 94.391482 60.844963 872.31905 -455.52028 0 52087 -455.52598 -455.52598 -25.327436 -23.918586 -35.952629 -16.111093 -455.52598 0 Loop time of 0.081176 on 1 procs for 48 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 = -455.520278137 -455.525978847 -455.525978847 Force two-norm initial, final = 1.11649 0.061386 Force max component initial, final = 1.07358 0.0442622 Final line search alpha, max atom move = 2.38238e-06 1.05449e-07 Iterations, force evaluations = 48 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05083 | 0.05083 | 0.05083 | 0.0 | 62.62 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 26.85 Comm | 0.0031614 | 0.0031614 | 0.0031614 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.005329 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 52087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52087 -455.43015 -455.43015 290.03298 -28.721154 29.994476 868.82561 -455.43015 0 52100 -455.43577 -455.43577 -459.40061 -843.05246 -446.30579 -88.843581 -455.43577 0 52170 -455.43833 -455.43833 30.72387 35.287529 25.34622 31.537861 -455.43833 0 Loop time of 0.110084 on 1 procs for 83 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 = -455.430146311 -455.438332897 -455.438332897 Force two-norm initial, final = 1.11304 0.0725574 Force max component initial, final = 1.06955 0.0434633 Final line search alpha, max atom move = 1.26633e-06 5.50387e-08 Iterations, force evaluations = 83 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071498 | 0.071498 | 0.071498 | 0.0 | 64.95 Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 24.38 Comm | 0.0042586 | 0.0042586 | 0.0042586 | 0.0 | 3.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.09 Other | | 0.007369 | | | 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: 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 = 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 : 52170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52170 -455.34564 -455.34564 339.73548 8.4269174 101.66639 909.11314 -455.34564 0 52200 -455.35231 -455.35231 -58.187534 -156.52955 -82.33432 64.301266 -455.35231 0 52243 -455.35358 -455.35358 59.289855 51.004522 59.363396 67.501646 -455.35358 0 Loop time of 0.109973 on 1 procs for 73 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 = -455.345638029 -455.353576002 -455.353576002 Force two-norm initial, final = 1.16626 0.131596 Force max component initial, final = 1.11938 0.0830923 Final line search alpha, max atom move = 4.67335e-07 3.88319e-08 Iterations, force evaluations = 73 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070712 | 0.070712 | 0.070712 | 0.0 | 64.30 Neigh | 0.027667 | 0.027667 | 0.027667 | 0.0 | 25.16 Comm | 0.0041807 | 0.0041807 | 0.0041807 | 0.0 | 3.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.09 Other | | 0.0073 | | | 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 = 68 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 : 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 -455.27102 -455.27102 359.65091 42.398066 139.39176 897.16291 -455.27102 0 52300 -455.27579 -455.27579 -99.932558 -158.43209 -101.46149 -39.904086 -455.27579 0 52308 -455.27583 -455.27583 13.108565 11.786165 11.250154 16.289376 -455.27583 0 Loop time of 0.103214 on 1 procs for 65 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 = -455.271023927 -455.275827914 -455.275827914 Force two-norm initial, final = 1.14559 0.0341146 Force max component initial, final = 1.10495 0.0200565 Final line search alpha, max atom move = 6.89518e-06 1.38293e-07 Iterations, force evaluations = 65 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061095 | 0.061095 | 0.061095 | 0.0 | 59.19 Neigh | 0.031803 | 0.031803 | 0.031803 | 0.0 | 30.81 Comm | 0.0041575 | 0.0041575 | 0.0041575 | 0.0 | 4.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.07 Other | | 0.00606 | | | 5.87 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 = 74 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 : 52308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52308 -455.28844 -455.28844 -47.193396 -9.8629953 -0.22999434 -131.4872 -455.28844 0 52338 -455.28869 -455.28869 4.3077218 -6.8650772 34.008749 -14.220506 -455.28869 0 Loop time of 0.051074 on 1 procs for 30 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 = -455.288442018 -455.288689859 -455.288689859 Force two-norm initial, final = 0.16891 0.0527001 Force max component initial, final = 0.161986 0.041896 Final line search alpha, max atom move = 2.39448e-06 1.00319e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034795 | 0.034795 | 0.034795 | 0.0 | 68.13 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 21.06 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003536 | | | 6.92 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52338 -455.21623 -455.21623 293.63279 9.4308369 115.75048 755.71705 -455.21623 0 52371 -455.22169 -455.22169 29.216086 30.15646 31.159284 26.332513 -455.22169 0 Loop time of 0.0606301 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 = -455.216228139 -455.221688748 -455.221688748 Force two-norm initial, final = 0.977748 0.0703459 Force max component initial, final = 0.930956 0.0383941 Final line search alpha, max atom move = 2.02387e-06 7.77046e-08 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040133 | 0.040133 | 0.040133 | 0.0 | 66.19 Neigh | 0.014218 | 0.014218 | 0.014218 | 0.0 | 23.45 Comm | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.004059 | | | 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: 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 = 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 : 52371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52371 -455.16322 -455.16322 290.13168 60.122815 107.07276 703.19947 -455.16322 0 52400 -455.16696 -455.16696 -24.677598 -22.622048 -9.4306474 -41.980098 -455.16696 0 52485 -455.16877 -455.16877 -5.6715122 -13.484053 -2.9020017 -0.62848229 -455.16877 0 Loop time of 0.156707 on 1 procs for 114 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.163217522 -455.168765415 -455.168765415 Force two-norm initial, final = 0.903663 0.0181613 Force max component initial, final = 0.866479 0.0166211 Final line search alpha, max atom move = 3.71303e-05 6.17147e-07 Iterations, force evaluations = 114 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10448 | 0.10448 | 0.10448 | 0.0 | 66.67 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 22.83 Comm | 0.0057523 | 0.0057523 | 0.0057523 | 0.0 | 3.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.09 Other | | 0.01053 | | | 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 = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52485 -455.12489 -455.12489 210.28879 12.129812 62.782781 555.95378 -455.12489 0 52500 -455.12695 -455.12695 43.132246 40.699154 44.191055 44.506528 -455.12695 0 52535 -455.12732 -455.12732 12.082991 8.8740715 18.880821 8.4940818 -455.12732 0 Loop time of 0.0717909 on 1 procs for 50 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 = -455.124886579 -455.127323404 -455.127323404 Force two-norm initial, final = 0.709766 0.0300442 Force max component initial, final = 0.685229 0.0232767 Final line search alpha, max atom move = 1.31108e-05 3.05176e-07 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050858 | 0.050858 | 0.050858 | 0.0 | 70.84 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 18.51 Comm | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 3.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.005089 | | | 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 = 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 : 52535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52535 -455.09556 -455.09556 176.49377 22.556613 68.330456 438.59423 -455.09556 0 52590 -455.09721 -455.09721 15.687916 15.349137 9.3539028 22.360708 -455.09721 0 Loop time of 0.087862 on 1 procs for 55 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 = -455.095558228 -455.097207179 -455.097207179 Force two-norm initial, final = 0.563592 0.0402335 Force max component initial, final = 0.540684 0.0275636 Final line search alpha, max atom move = 5.53585e-06 1.52588e-07 Iterations, force evaluations = 55 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056422 | 0.056422 | 0.056422 | 0.0 | 64.22 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 25.28 Comm | 0.0032666 | 0.0032666 | 0.0032666 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.09 Other | | 0.005888 | | | 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: 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 = 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 : 52590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52590 -455.07652 -455.07652 129.53606 23.938778 43.696329 320.97307 -455.07652 0 52600 -455.07689 -455.07689 19.866569 25.831948 24.799992 8.9677662 -455.07689 0 52633 -455.07704 -455.07704 -3.9493149 -7.8844659 -0.25602073 -3.7074579 -455.07704 0 Loop time of 0.0764711 on 1 procs for 43 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 = -455.076515066 -455.077042781 -455.077042781 Force two-norm initial, final = 0.407962 0.0153533 Force max component initial, final = 0.395751 0.00972299 Final line search alpha, max atom move = 3.05176e-05 2.96722e-07 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050056 | 0.050056 | 0.050056 | 0.0 | 65.46 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 23.76 Comm | 0.0029645 | 0.0029645 | 0.0029645 | 0.0 | 3.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.005195 | | | 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: 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 = 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 : 52633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52633 -455.0654 -455.0654 62.326949 -2.1824251 18.222793 170.94048 -455.0654 0 52669 -455.06576 -455.06576 7.5239334 2.7279236 12.295337 7.5485396 -455.06576 0 Loop time of 0.063225 on 1 procs for 36 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 = -455.065401873 -455.065764069 -455.065764069 Force two-norm initial, final = 0.217709 0.0228573 Force max component initial, final = 0.210789 0.0151627 Final line search alpha, max atom move = 2.01268e-05 3.05176e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041388 | 0.041388 | 0.041388 | 0.0 | 65.46 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 23.56 Comm | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.10 Other | | 0.004557 | | | 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: 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 : 52669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52669 -455.06251 -455.06251 26.977803 7.0040529 16.003616 57.925742 -455.06251 0 52670 -455.06251 -455.06251 26.977803 7.0040529 16.003616 57.925742 -455.06251 0 Loop time of 0.0187519 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 = -455.062510711 -455.062510711 -455.062510711 Force two-norm initial, final = 0.0782249 0.0782249 Force max component initial, final = 0.0714331 0.0714331 Final line search alpha, max atom move = 1.06805e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015749 | 0.015749 | 0.015749 | 0.0 | 83.99 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.76 Comm | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001725 | | | 9.20 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: 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 : 52670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52670 -455.06723 -455.06723 0.5690255 9.7164971 5.2547266 -13.264147 -455.06723 0 52676 -455.06725 -455.06725 9.7360609 9.0521695 -3.2433824 23.399396 -455.06725 0 Loop time of 0.0243559 on 1 procs for 6 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 = -455.067230004 -455.067251652 -455.067251652 Force two-norm initial, final = 0.0250547 0.0339555 Force max component initial, final = 0.0163571 0.0288566 Final line search alpha, max atom move = 7.1719e-06 2.06956e-07 Iterations, force evaluations = 6 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018889 | 0.018889 | 0.018889 | 0.0 | 77.55 Neigh | 0.0025482 | 0.0025482 | 0.0025482 | 0.0 | 10.46 Comm | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.12 Other | | 0.002079 | | | 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: 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 = 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 : 52676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52676 -455.07981 -455.07981 -61.562502 9.7655143 -28.682421 -165.7706 -455.07981 0 52700 -455.08007 -455.08007 1.7891993 0.79137384 3.1782379 1.3979863 -455.08007 0 52715 -455.0801 -455.0801 3.2171451 -8.0448561 1.7853495 15.910942 -455.0801 0 Loop time of 0.0622699 on 1 procs for 39 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 = -455.079814544 -455.080100838 -455.080100838 Force two-norm initial, final = 0.215772 0.0239043 Force max component initial, final = 0.204425 0.0196221 Final line search alpha, max atom move = 2.02176e-05 3.96711e-07 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040661 | 0.040661 | 0.040661 | 0.0 | 65.30 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 24.57 Comm | 0.0023186 | 0.0023186 | 0.0023186 | 0.0 | 3.72 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.003927 | | | 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: 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 = 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 : 52715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52715 -455.10097 -455.10097 -113.13258 -11.624103 -38.719487 -289.05414 -455.10097 0 52734 -455.10157 -455.10157 4.8261973 -9.18566 14.910139 8.7541134 -455.10157 0 Loop time of 0.036413 on 1 procs for 19 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 = -455.10097263 -455.101570525 -455.101570525 Force two-norm initial, final = 0.369674 0.034102 Force max component initial, final = 0.356431 0.0183835 Final line search alpha, max atom move = 6.09491e-06 1.12045e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02464 | 0.02464 | 0.02464 | 0.0 | 67.67 Neigh | 0.0082026 | 0.0082026 | 0.0082026 | 0.0 | 22.53 Comm | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002189 | | | 6.01 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: 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 : 52734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52734 -455.13131 -455.13131 -156.85903 -22.405471 -40.481372 -407.69024 -455.13131 0 52769 -455.13291 -455.13291 -1.9630476 -7.038278 -6.3624088 7.5115442 -455.13291 0 Loop time of 0.062335 on 1 procs for 35 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 = -455.131310655 -455.132912942 -455.132912942 Force two-norm initial, final = 0.518509 0.0241637 Force max component initial, final = 0.502662 0.00926245 Final line search alpha, max atom move = 1.52588e-05 1.41334e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04124 | 0.04124 | 0.04124 | 0.0 | 66.16 Neigh | 0.014627 | 0.014627 | 0.014627 | 0.0 | 23.46 Comm | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004136 | | | 6.63 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: 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 = 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 : 52769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52769 -455.17265 -455.17265 -211.64159 -37.476838 -77.363142 -520.0848 -455.17265 0 52797 -455.17483 -455.17483 46.316797 38.300531 92.53366 8.1162014 -455.17483 0 Loop time of 0.0462039 on 1 procs for 28 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 = -455.172645046 -455.174829781 -455.174829781 Force two-norm initial, final = 0.666911 0.131483 Force max component initial, final = 0.641136 0.114049 Final line search alpha, max atom move = 3.94993e-07 4.50487e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032228 | 0.032228 | 0.032228 | 0.0 | 69.75 Neigh | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 20.10 Comm | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52797 -455.22537 -455.22537 -201.06772 -2.0641325 13.815143 -614.95418 -455.22537 0 52800 -455.22565 -455.22565 40.734629 -5.7167091 -10.144633 138.06523 -455.22565 0 52900 -455.2302 -455.2302 -8.3850104 -11.419434 -6.7638887 -6.9717084 -455.2302 0 52903 -455.2302 -455.2302 35.603211 56.44596 20.032463 30.331209 -455.2302 0 Loop time of 0.161613 on 1 procs for 106 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 = -455.225370273 -455.230198325 -455.230198325 Force two-norm initial, final = 0.775879 0.0838634 Force max component initial, final = 0.757903 0.0695438 Final line search alpha, max atom move = 9.0402e-07 6.2869e-08 Iterations, force evaluations = 106 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10201 | 0.10201 | 0.10201 | 0.0 | 63.12 Neigh | 0.042694 | 0.042694 | 0.042694 | 0.0 | 26.42 Comm | 0.0061939 | 0.0061939 | 0.0061939 | 0.0 | 3.83 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.08 Other | | 0.01055 | | | 6.53 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: 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 = 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 : 52903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52903 -455.29186 -455.29186 -239.3204 21.990593 -65.010062 -674.94175 -455.29186 0 52978 -455.29722 -455.29722 7.3180993 6.1005348 2.6215081 13.232255 -455.29722 0 Loop time of 0.104676 on 1 procs for 75 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 = -455.291864343 -455.297219191 -455.297219191 Force two-norm initial, final = 0.863802 0.0221428 Force max component initial, final = 0.831633 0.016308 Final line search alpha, max atom move = 1.52588e-05 2.4884e-07 Iterations, force evaluations = 75 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070675 | 0.070675 | 0.070675 | 0.0 | 67.52 Neigh | 0.022917 | 0.022917 | 0.022917 | 0.0 | 21.89 Comm | 0.0038974 | 0.0038974 | 0.0038974 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.09 Other | | 0.007092 | | | 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: 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 = 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 : 52978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52978 -455.36866 -455.36866 -276.60726 -1.9040197 -81.504866 -746.41289 -455.36866 0 53000 -455.37325 -455.37325 220.52997 320.6131 364.50189 -23.525084 -455.37325 0 53061 -455.37442 -455.37442 2.2068 -1.4355423 1.9384136 6.1175285 -455.37442 0 Loop time of 0.118728 on 1 procs for 83 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 = -455.368656635 -455.374421991 -455.374421991 Force two-norm initial, final = 0.955486 0.0219904 Force max component initial, final = 0.919458 0.00753778 Final line search alpha, max atom move = 1.52588e-05 1.15017e-07 Iterations, force evaluations = 83 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076082 | 0.076082 | 0.076082 | 0.0 | 64.08 Neigh | 0.030529 | 0.030529 | 0.030529 | 0.0 | 25.71 Comm | 0.0044656 | 0.0044656 | 0.0044656 | 0.0 | 3.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.08 Other | | 0.007539 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 53061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53061 -455.45249 -455.45249 -286.18894 4.2755811 -75.42033 -787.42206 -455.45249 0 53100 -455.45759 -455.45759 24.032393 -4.098431 -72.398429 148.59404 -455.45759 0 53104 -455.45762 -455.45762 23.990163 42.117576 24.56385 5.2890637 -455.45762 0 Loop time of 0.0721419 on 1 procs for 43 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 = -455.452489894 -455.457615739 -455.457615739 Force two-norm initial, final = 1.0033 0.0651852 Force max component initial, final = 0.969708 0.0518389 Final line search alpha, max atom move = 2.46952e-06 1.28017e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047001 | 0.047001 | 0.047001 | 0.0 | 65.15 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 24.36 Comm | 0.0026455 | 0.0026455 | 0.0026455 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.004849 | | | 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: 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 = 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 : 53104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53104 -455.53652 -455.53652 -269.12951 23.628642 -41.144454 -789.87273 -455.53652 0 53162 -455.54292 -455.54292 13.826444 20.998872 21.47763 -0.99716947 -455.54292 0 Loop time of 0.0970418 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 = -455.536521048 -455.5429222 -455.5429222 Force two-norm initial, final = 1.00465 0.0471555 Force max component initial, final = 0.972462 0.026435 Final line search alpha, max atom move = 2.72125e-06 7.19363e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062962 | 0.062962 | 0.062962 | 0.0 | 64.88 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 24.90 Comm | 0.0035393 | 0.0035393 | 0.0035393 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.10 Other | | 0.006275 | | | 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: 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 = 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 : 53162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53162 -455.61877 -455.61877 -280.55289 -46.985308 -24.279268 -770.39411 -455.61877 0 53200 -455.62466 -455.62466 -66.251227 3.566677 -110.1845 -92.135859 -455.62466 0 53253 -455.62616 -455.62616 21.219171 -14.959057 52.014278 26.602292 -455.62616 0 Loop time of 0.125476 on 1 procs for 91 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 = -455.618768865 -455.626155828 -455.626155828 Force two-norm initial, final = 0.983578 0.077614 Force max component initial, final = 0.948247 0.0640035 Final line search alpha, max atom move = 1.24173e-06 7.94751e-08 Iterations, force evaluations = 91 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085298 | 0.085298 | 0.085298 | 0.0 | 67.98 Neigh | 0.027375 | 0.027375 | 0.027375 | 0.0 | 21.82 Comm | 0.0044243 | 0.0044243 | 0.0044243 | 0.0 | 3.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.10 Other | | 0.008237 | | | 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: 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 = 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 : 53253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53253 -455.69534 -455.69534 -266.52713 -145.53755 33.119737 -687.16357 -455.69534 0 53290 -455.69988 -455.69988 -11.114806 -10.088069 -6.9207389 -16.33561 -455.69988 0 Loop time of 0.055495 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 = -455.695340917 -455.699883901 -455.699883901 Force two-norm initial, final = 0.898051 0.0369157 Force max component initial, final = 0.845589 0.0201086 Final line search alpha, max atom move = 6.75468e-06 1.35827e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038674 | 0.038674 | 0.038674 | 0.0 | 69.69 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 20.15 Comm | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.10 Other | | 0.003645 | | | 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: 15600 ave 15600 max 15600 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 : 53290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53290 -455.75539 -455.75539 -265.60165 -195.5719 8.683712 -609.91674 -455.75539 0 53300 -455.75818 -455.75818 -65.460676 -153.30258 -121.71164 78.632202 -455.75818 0 53395 -455.76084 -455.76084 8.8323315 12.520002 11.975068 2.0019242 -455.76084 0 Loop time of 0.162634 on 1 procs for 105 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 = -455.755390543 -455.760840823 -455.760840823 Force two-norm initial, final = 0.814917 0.0291931 Force max component initial, final = 0.750386 0.0153994 Final line search alpha, max atom move = 9.77231e-06 1.50488e-07 Iterations, force evaluations = 105 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10038 | 0.10038 | 0.10038 | 0.0 | 61.72 Neigh | 0.045607 | 0.045607 | 0.045607 | 0.0 | 28.04 Comm | 0.0062313 | 0.0062313 | 0.0062313 | 0.0 | 3.83 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.09 Other | | 0.01026 | | | 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 = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53395 -455.80011 -455.80011 -191.64362 -209.20294 72.363016 -438.09092 -455.80011 0 53400 -455.80057 -455.80057 -64.080794 351.37388 -400.71972 -142.89655 -455.80057 0 53445 -455.80221 -455.80221 34.128015 25.997911 39.205495 37.18064 -455.80221 0 Loop time of 0.0676141 on 1 procs for 50 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 = -455.800106362 -455.802213213 -455.802213213 Force two-norm initial, final = 0.622208 0.0802914 Force max component initial, final = 0.538878 0.0482054 Final line search alpha, max atom move = 1.09032e-06 5.25593e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047852 | 0.047852 | 0.047852 | 0.0 | 70.77 Neigh | 0.012898 | 0.012898 | 0.012898 | 0.0 | 19.08 Comm | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 3.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.004506 | | | 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: 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 : 53445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53445 -455.82113 -455.82113 -83.030523 -196.0856 148.5677 -201.57367 -455.82113 0 53455 -455.82168 -455.82168 13.053474 40.862631 -14.809623 13.107414 -455.82168 0 Loop time of 0.0234859 on 1 procs for 10 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 = -455.821126947 -455.821678664 -455.821678664 Force two-norm initial, final = 0.401658 0.0618609 Force max component initial, final = 0.24791 0.050265 Final line search alpha, max atom move = 2.36359e-06 1.18806e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018954 | 0.018954 | 0.018954 | 0.0 | 80.70 Neigh | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 9.09 Comm | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.00167 | | | 7.11 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 = 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 : 53455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53455 -455.82022 -455.82022 -8.7936713 -148.52721 135.99557 -13.849366 -455.82022 0 53457 -455.82028 -455.82028 57.211225 55.10611 57.745361 58.782204 -455.82028 0 Loop time of 0.0149391 on 1 procs for 2 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.820223213 -455.820280801 -455.820280801 Force two-norm initial, final = 0.250008 0.125422 Force max component initial, final = 0.182659 0.0722889 Final line search alpha, max atom move = 6.6112e-07 4.77916e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013265 | 0.013265 | 0.013265 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.00127 | | | 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: 15600 ave 15600 max 15600 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 : 53457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53457 -455.80202 -455.80202 126.66156 -81.732584 239.46029 222.25698 -455.80202 0 53466 -455.80224 -455.80224 67.100628 70.264183 32.067298 98.970404 -455.80224 0 Loop time of 0.0302811 on 1 procs for 9 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 = -455.802023143 -455.8022436 -455.8022436 Force two-norm initial, final = 0.417419 0.155169 Force max component initial, final = 0.294476 0.121703 Final line search alpha, max atom move = 3.96549e-07 4.82612e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022842 | 0.022842 | 0.022842 | 0.0 | 75.43 Neigh | 0.0039394 | 0.0039394 | 0.0039394 | 0.0 | 13.01 Comm | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002462 | | | 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 = 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 : 53466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53466 -455.77246 -455.77246 207.49135 -18.048785 231.56952 408.95333 -455.77246 0 53485 -455.77314 -455.77314 10.564232 13.095959 14.25232 4.3444168 -455.77314 0 Loop time of 0.0374658 on 1 procs for 19 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 = -455.772456343 -455.7731372 -455.7731372 Force two-norm initial, final = 0.586388 0.0286969 Force max component initial, final = 0.502929 0.017528 Final line search alpha, max atom move = 8.21712e-06 1.44029e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025548 | 0.025548 | 0.025548 | 0.0 | 68.19 Neigh | 0.0080135 | 0.0080135 | 0.0080135 | 0.0 | 21.39 Comm | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002513 | | | 6.71 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: 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 = 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 : 53485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53485 -455.73759 -455.73759 188.33878 -48.834745 214.96994 398.88115 -455.73759 0 53498 -455.73867 -455.73867 17.102829 -3.3598616 9.4079249 45.260424 -455.73867 0 Loop time of 0.0304658 on 1 procs for 13 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 = -455.737592337 -455.738672265 -455.738672265 Force two-norm initial, final = 0.575177 0.0792211 Force max component initial, final = 0.490603 0.0556613 Final line search alpha, max atom move = 1.37068e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02148 | 0.02148 | 0.02148 | 0.0 | 70.50 Neigh | 0.0058508 | 0.0058508 | 0.0058508 | 0.0 | 19.20 Comm | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002053 | | | 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 = 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 : 53498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53498 -455.70278 -455.70278 201.22571 -57.409904 197.99731 463.08974 -455.70278 0 53500 -455.70289 -455.70289 -52.827202 -50.206776 -26.858181 -81.416647 -455.70289 0 53545 -455.70477 -455.70477 9.5758101 -13.328092 14.938882 27.116641 -455.70477 0 Loop time of 0.0693312 on 1 procs for 47 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 = -455.702780155 -455.704765359 -455.704765359 Force two-norm initial, final = 0.634088 0.0429451 Force max component initial, final = 0.569641 0.03335 Final line search alpha, max atom move = 6.16588e-06 2.05632e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047478 | 0.047478 | 0.047478 | 0.0 | 68.48 Neigh | 0.014698 | 0.014698 | 0.014698 | 0.0 | 21.20 Comm | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 3.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004636 | | | 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 = 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 : 53545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53545 -455.67277 -455.67277 176.94185 -64.733314 179.55288 416.00598 -455.67277 0 53562 -455.67371 -455.67371 -23.959962 -21.041136 -26.978336 -23.860414 -455.67371 0 Loop time of 0.041126 on 1 procs for 17 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 = -455.672766029 -455.673708489 -455.673708489 Force two-norm initial, final = 0.573937 0.0556993 Force max component initial, final = 0.511789 0.0331925 Final line search alpha, max atom move = 3.28887e-06 1.09166e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027424 | 0.027424 | 0.027424 | 0.0 | 66.68 Neigh | 0.009279 | 0.009279 | 0.009279 | 0.0 | 22.56 Comm | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002871 | | | 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: 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 = 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 : 53562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53562 -455.64777 -455.64777 114.9079 -67.385358 106.26905 305.84 -455.64777 0 53588 -455.64887 -455.64887 17.119242 -0.22439855 8.9827449 42.59938 -455.64887 0 Loop time of 0.045191 on 1 procs for 26 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 = -455.647770669 -455.64887454 -455.64887454 Force two-norm initial, final = 0.419392 0.0592803 Force max component initial, final = 0.376308 0.0524083 Final line search alpha, max atom move = 2.91152e-06 1.52588e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032155 | 0.032155 | 0.032155 | 0.0 | 71.15 Neigh | 0.0082204 | 0.0082204 | 0.0082204 | 0.0 | 18.19 Comm | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.16 Other | | 0.003228 | | | 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: 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 = 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 : 53588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53588 -455.6314 -455.6314 119.90989 -30.898381 102.47542 288.15263 -455.6314 0 53600 -455.63185 -455.63185 96.934933 -14.811187 157.6925 147.92349 -455.63185 0 53612 -455.63213 -455.63213 21.892462 10.658775 23.917986 31.100627 -455.63213 0 Loop time of 0.0457978 on 1 procs for 24 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 = -455.63139726 -455.632133754 -455.632133754 Force two-norm initial, final = 0.384301 0.0558417 Force max component initial, final = 0.354571 0.0382647 Final line search alpha, max atom move = 3.9877e-06 1.52588e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031461 | 0.031461 | 0.031461 | 0.0 | 68.69 Neigh | 0.0093508 | 0.0093508 | 0.0093508 | 0.0 | 20.42 Comm | 0.001667 | 0.001667 | 0.001667 | 0.0 | 3.64 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.10 Other | | 0.003247 | | | 7.09 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53612 -455.62413 -455.62413 83.987395 0.70735498 72.146829 179.108 -455.62413 0 53613 -455.62413 -455.62413 83.987395 0.70735498 72.146829 179.108 -455.62413 0 Loop time of 0.0145819 on 1 procs for 1 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.624134252 -455.624134252 -455.624134252 Force two-norm initial, final = 0.241002 0.241002 Force max component initial, final = 0.220407 0.220407 Final line search alpha, max atom move = 1.73075e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012251 | 0.012251 | 0.012251 | 0.0 | 84.01 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 5.05 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.14 Other | | 0.001156 | | | 7.93 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: 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 : 53613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53613 -455.6258 -455.6258 105.2747 14.127791 74.363371 227.33294 -455.6258 0 53635 -455.62636 -455.62636 -30.779253 -64.72597 -40.993501 13.381712 -455.62636 0 Loop time of 0.038816 on 1 procs for 22 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.625800427 -455.626363502 -455.626363502 Force two-norm initial, final = 0.29819 0.0985323 Force max component initial, final = 0.279752 0.0796579 Final line search alpha, max atom move = 1.27256e-06 1.01369e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027533 | 0.027533 | 0.027533 | 0.0 | 70.93 Neigh | 0.0071647 | 0.0071647 | 0.0071647 | 0.0 | 18.46 Comm | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.002754 | | | 7.09 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53635 -455.63737 -455.63737 -51.87602 -30.435632 -84.001017 -41.191411 -455.63737 0 53644 -455.6375 -455.6375 10.811352 -1.1387065 20.816076 12.756686 -455.6375 0 Loop time of 0.0201139 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 = -455.637367789 -455.637502221 -455.637502221 Force two-norm initial, final = 0.129036 0.0376041 Force max component initial, final = 0.103379 0.0256187 Final line search alpha, max atom move = 6.83642e-06 1.7514e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016961 | 0.016961 | 0.016961 | 0.0 | 84.32 Neigh | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 4.73 Comm | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001565 | | | 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: 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 = 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 : 53644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53644 -455.65689 -455.65689 -51.13253 48.347998 -64.235284 -137.5103 -455.65689 0 53656 -455.65708 -455.65708 11.612567 2.3172964 13.761867 18.758538 -455.65708 0 Loop time of 0.026206 on 1 procs for 12 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 = -455.656887538 -455.657077956 -455.657077956 Force two-norm initial, final = 0.202034 0.0340204 Force max component initial, final = 0.169226 0.0230866 Final line search alpha, max atom move = 6.23227e-06 1.43882e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019589 | 0.019589 | 0.019589 | 0.0 | 74.75 Neigh | 0.003757 | 0.003757 | 0.003757 | 0.0 | 14.34 Comm | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.00193 | | | 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: 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 : 53656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53656 -455.68296 -455.68296 -87.303246 57.224284 -105.89275 -213.24127 -455.68296 0 53668 -455.68351 -455.68351 26.863554 0.99795839 57.228525 22.364178 -455.68351 0 Loop time of 0.0288301 on 1 procs for 12 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 = -455.682964273 -455.683511317 -455.683511317 Force two-norm initial, final = 0.313215 0.0803938 Force max component initial, final = 0.262412 0.0704261 Final line search alpha, max atom move = 9.54232e-07 6.72029e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023968 | 0.023968 | 0.023968 | 0.0 | 83.13 Neigh | 0.001446 | 0.001446 | 0.001446 | 0.0 | 5.02 Comm | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.12 Other | | 0.002469 | | | 8.57 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: 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 : 53668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53668 -455.71369 -455.71369 -102.28078 52.458855 -88.705746 -270.59544 -455.71369 0 53684 -455.71459 -455.71459 24.589929 19.838841 26.927223 27.003723 -455.71459 0 Loop time of 0.0357301 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.713694203 -455.714593109 -455.714593109 Force two-norm initial, final = 0.372683 0.0654736 Force max component initial, final = 0.332965 0.0332318 Final line search alpha, max atom move = 2.29581e-06 7.62939e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0275 | 0.0275 | 0.0275 | 0.0 | 76.97 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 11.67 Comm | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002822 | | | 7.90 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 = 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 : 53684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53684 -455.74636 -455.74636 -121.69633 65.094905 -135.62965 -294.55425 -455.74636 0 53695 -455.74763 -455.74763 21.873848 -41.415562 34.277836 72.759271 -455.74763 0 Loop time of 0.0269439 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 = -455.746355059 -455.747634905 -455.747634905 Force two-norm initial, final = 0.42625 0.121709 Force max component initial, final = 0.362414 0.089537 Final line search alpha, max atom move = 4.26047e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020481 | 0.020481 | 0.020481 | 0.0 | 76.01 Neigh | 0.0036857 | 0.0036857 | 0.0036857 | 0.0 | 13.68 Comm | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.001828 | | | 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: 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 = 6 Displacing atoms ... WARNING: Using '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 -455.77798 -455.77798 -122.21824 7.1064727 -137.03602 -236.72516 -455.77798 0 53700 -455.77836 -455.77836 -8.0188407 -447.76979 385.33906 38.374204 -455.77836 0 53724 -455.77983 -455.77983 75.092805 58.732627 141.9525 24.593293 -455.77983 0 Loop time of 0.0490749 on 1 procs for 29 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 = -455.777978774 -455.779832181 -455.779832181 Force two-norm initial, final = 0.358837 0.194107 Force max component initial, final = 0.291233 0.174645 Final line search alpha, max atom move = 1.98237e-07 3.4621e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033524 | 0.033524 | 0.033524 | 0.0 | 68.31 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 21.37 Comm | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.0032 | | | 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: 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 : 53724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53724 -455.80523 -455.80523 -38.893368 137.61621 -30.907309 -223.389 -455.80523 0 53736 -455.80571 -455.80571 60.853952 45.123432 63.282666 74.155757 -455.80571 0 Loop time of 0.0389152 on 1 procs for 12 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 = -455.805230524 -455.805705576 -455.805705576 Force two-norm initial, final = 0.334 0.136907 Force max component initial, final = 0.27479 0.0912353 Final line search alpha, max atom move = 4.18116e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028144 | 0.028144 | 0.028144 | 0.0 | 72.32 Neigh | 0.0063162 | 0.0063162 | 0.0063162 | 0.0 | 16.23 Comm | 0.001308 | 0.001308 | 0.001308 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.003114 | | | 8.00 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53736 -455.81999 -455.81999 8.3674156 171.01648 -93.21981 -52.69442 -455.81999 0 53747 -455.82046 -455.82046 -22.632641 -17.504741 -9.7444229 -40.648758 -455.82046 0 Loop time of 0.0244839 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 = -455.819989115 -455.820463932 -455.820463932 Force two-norm initial, final = 0.256584 0.0727269 Force max component initial, final = 0.210353 0.0500011 Final line search alpha, max atom move = 1.92642e-06 9.63233e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019148 | 0.019148 | 0.019148 | 0.0 | 78.21 Neigh | 0.0027721 | 0.0027721 | 0.0027721 | 0.0 | 11.32 Comm | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001735 | | | 7.09 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: 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 = 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 : 53747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53747 -455.81839 -455.81839 5.5865437 162.51684 -142.08542 -3.6717927 -455.81839 0 53764 -455.81887 -455.81887 73.546232 -6.1073844 115.8939 110.85218 -455.81887 0 Loop time of 0.0366669 on 1 procs for 17 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 = -455.818391002 -455.81887474 -455.81887474 Force two-norm initial, final = 0.27124 0.19912 Force max component initial, final = 0.199901 0.142591 Final line search alpha, max atom move = 2.63842e-07 3.76216e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028576 | 0.028576 | 0.028576 | 0.0 | 77.93 Neigh | 0.0039608 | 0.0039608 | 0.0039608 | 0.0 | 10.80 Comm | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.15 Other | | 0.002921 | | | 7.97 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 = 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 : 53764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53764 -455.79612 -455.79612 188.04859 202.98086 21.385799 339.77912 -455.79612 0 53785 -455.7965 -455.7965 3.1785171 5.6437252 5.4045184 -1.5126925 -455.7965 0 Loop time of 0.0414281 on 1 procs for 21 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 = -455.796115143 -455.796496615 -455.796496615 Force two-norm initial, final = 0.492619 0.0169823 Force max component initial, final = 0.417923 0.00694197 Final line search alpha, max atom move = 3.05176e-05 2.11852e-07 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026181 | 0.026181 | 0.026181 | 0.0 | 63.20 Neigh | 0.010939 | 0.010939 | 0.010939 | 0.0 | 26.41 Comm | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.002677 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 53785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53785 -455.75121 -455.75121 194.80117 209.65242 -49.659394 424.41049 -455.75121 0 53800 -455.75288 -455.75288 -44.972862 44.960115 -255.65293 75.774227 -455.75288 0 53819 -455.75305 -455.75305 -9.3626124 -1.8728229 -20.343316 -5.8716985 -455.75305 0 Loop time of 0.0574751 on 1 procs for 34 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 = -455.751214522 -455.753052301 -455.753052301 Force two-norm initial, final = 0.606026 0.0366524 Force max component initial, final = 0.522077 0.0250329 Final line search alpha, max atom move = 7.5504e-06 1.89008e-07 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035467 | 0.035467 | 0.035467 | 0.0 | 61.71 Neigh | 0.016183 | 0.016183 | 0.016183 | 0.0 | 28.16 Comm | 0.002248 | 0.002248 | 0.002248 | 0.0 | 3.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003513 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 53819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53819 -455.68816 -455.68816 237.63746 160.31745 -37.05094 589.64587 -455.68816 0 53842 -455.69097 -455.69097 66.993099 75.563905 29.540002 95.875389 -455.69097 0 Loop time of 0.0395441 on 1 procs for 23 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 = -455.688161216 -455.690968874 -455.690968874 Force two-norm initial, final = 0.776979 0.157507 Force max component initial, final = 0.725433 0.117926 Final line search alpha, max atom move = 4.2149e-07 4.97047e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026176 | 0.026176 | 0.026176 | 0.0 | 66.20 Neigh | 0.0092444 | 0.0092444 | 0.0092444 | 0.0 | 23.38 Comm | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002617 | | | 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: 15600 ave 15600 max 15600 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 : 53842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53842 -455.61008 -455.61008 350.68608 178.37994 45.270775 828.40752 -455.61008 0 53890 -455.61556 -455.61556 5.0392347 -3.487755 -8.4750905 27.080549 -455.61556 0 Loop time of 0.0788898 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 = -455.61008432 -455.615556346 -455.615556346 Force two-norm initial, final = 1.07187 0.0396416 Force max component initial, final = 1.0193 0.033312 Final line search alpha, max atom move = 4.58057e-06 1.52588e-07 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052603 | 0.052603 | 0.052603 | 0.0 | 66.68 Neigh | 0.01761 | 0.01761 | 0.01761 | 0.0 | 22.32 Comm | 0.0029163 | 0.0029163 | 0.0029163 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.005692 | | | 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 = 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 : 53890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53890 -455.52561 -455.52561 303.59895 35.580281 33.420797 841.79577 -455.52561 0 53900 -455.52996 -455.52996 -3.9381257 21.735537 11.224478 -44.774393 -455.52996 0 53938 -455.53195 -455.53195 6.3498346 6.1516469 25.016817 -12.11896 -455.53195 0 Loop time of 0.0731201 on 1 procs for 48 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 = -455.525611034 -455.531952922 -455.531952922 Force two-norm initial, final = 1.07292 0.0464879 Force max component initial, final = 1.03602 0.0307987 Final line search alpha, max atom move = 3.31941e-06 1.02234e-07 Iterations, force evaluations = 48 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047109 | 0.047109 | 0.047109 | 0.0 | 64.43 Neigh | 0.018326 | 0.018326 | 0.018326 | 0.0 | 25.06 Comm | 0.0027702 | 0.0027702 | 0.0027702 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.004833 | | | 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 = 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 : 53938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53938 -455.43791 -455.43791 308.73121 -5.0630072 85.961537 845.29511 -455.43791 0 53992 -455.44585 -455.44585 -8.9894014 -13.699649 -11.911333 -1.3572228 -455.44585 0 Loop time of 0.0813539 on 1 procs for 54 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 = -455.437913036 -455.445850234 -455.445850234 Force two-norm initial, final = 1.0902 0.0307711 Force max component initial, final = 1.04055 0.0168732 Final line search alpha, max atom move = 1.34795e-05 2.27443e-07 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052398 | 0.052398 | 0.052398 | 0.0 | 64.41 Neigh | 0.020344 | 0.020344 | 0.020344 | 0.0 | 25.01 Comm | 0.0030575 | 0.0030575 | 0.0030575 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.09 Other | | 0.005481 | | | 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: 15624 ave 15624 max 15624 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 : 53992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53992 -455.35483 -455.35483 289.37674 -44.473152 61.688528 850.91483 -455.35483 0 54000 -455.35929 -455.35929 295.57784 237.65687 -57.164734 706.24137 -455.35929 0 54099 -455.36257 -455.36257 -18.611074 -6.5078121 -39.276679 -10.04873 -455.36257 0 Loop time of 0.141575 on 1 procs for 107 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 = -455.354828053 -455.362572716 -455.362572716 Force two-norm initial, final = 1.08928 0.0521165 Force max component initial, final = 1.04772 0.0483715 Final line search alpha, max atom move = 7.58179e-06 3.66742e-07 Iterations, force evaluations = 107 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092868 | 0.092868 | 0.092868 | 0.0 | 65.60 Neigh | 0.033811 | 0.033811 | 0.033811 | 0.0 | 23.88 Comm | 0.0052302 | 0.0052302 | 0.0052302 | 0.0 | 3.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.10 Other | | 0.009504 | | | 6.71 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 = 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 : 54099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54099 -455.27966 -455.27966 277.07187 -19.63237 40.62316 810.22483 -455.27966 0 54100 -455.27984 -455.27984 -399.50184 -574.61676 -531.57983 -92.308941 -455.27984 0 54148 -455.28538 -455.28538 -14.745103 -11.662841 -12.652449 -19.920019 -455.28538 0 Loop time of 0.0680912 on 1 procs for 49 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.279663216 -455.285379964 -455.285379964 Force two-norm initial, final = 1.03506 0.0390943 Force max component initial, final = 0.997874 0.0245268 Final line search alpha, max atom move = 6.83593e-06 1.67663e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044383 | 0.044383 | 0.044383 | 0.0 | 65.18 Neigh | 0.016851 | 0.016851 | 0.016851 | 0.0 | 24.75 Comm | 0.002552 | 0.002552 | 0.002552 | 0.0 | 3.75 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.07 Other | | 0.004242 | | | 6.23 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: 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 = 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 : 54148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54148 -455.30143 -455.30143 -88.397364 -37.754201 -23.59544 -203.84245 -455.30143 0 54194 -455.30194 -455.30194 30.107715 -5.9592506 28.748442 67.533954 -455.30194 0 Loop time of 0.0800421 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 = -455.301426875 -455.301937419 -455.301937419 Force two-norm initial, final = 0.265978 0.092678 Force max component initial, final = 0.251118 0.0832033 Final line search alpha, max atom move = 1.14835e-06 9.55464e-08 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049617 | 0.049617 | 0.049617 | 0.0 | 61.99 Neigh | 0.022233 | 0.022233 | 0.022233 | 0.0 | 27.78 Comm | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.07 Other | | 0.005035 | | | 6.29 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: 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 = 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 : 54194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54194 -455.23072 -455.23072 311.61708 7.7070653 110.78354 816.36064 -455.23072 0 54200 -455.23344 -455.23344 -1053.7854 -1220.0014 -1525.6983 -415.65649 -455.23344 0 54231 -455.23539 -455.23539 -14.042091 -17.024785 -9.8936772 -15.207812 -455.23539 0 Loop time of 0.0663581 on 1 procs for 37 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 = -455.230716812 -455.235393341 -455.235393341 Force two-norm initial, final = 1.04432 0.0397523 Force max component initial, final = 1.00559 0.0209816 Final line search alpha, max atom move = 9.11692e-06 1.91288e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043031 | 0.043031 | 0.043031 | 0.0 | 64.85 Neigh | 0.016318 | 0.016318 | 0.016318 | 0.0 | 24.59 Comm | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 3.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004502 | | | 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: 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 = 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 : 54231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54231 -455.17708 -455.17708 242.07441 9.7540749 68.289303 648.17984 -455.17708 0 54300 -455.18163 -455.18163 33.965911 58.309797 9.4575101 34.130425 -455.18163 0 54356 -455.18251 -455.18251 -2.7620384 -1.2315989 3.8593389 -10.913855 -455.18251 0 Loop time of 0.158768 on 1 procs for 125 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 = -455.177078887 -455.182514756 -455.182514756 Force two-norm initial, final = 0.827973 0.0159484 Force max component initial, final = 0.798654 0.0134454 Final line search alpha, max atom move = 3.05176e-05 4.10322e-07 Iterations, force evaluations = 125 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10148 | 0.10148 | 0.10148 | 0.0 | 63.92 Neigh | 0.041335 | 0.041335 | 0.041335 | 0.0 | 26.03 Comm | 0.0058179 | 0.0058179 | 0.0058179 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.09 Other | | 0.009978 | | | 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 = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54356 -455.13845 -455.13845 210.02593 22.11322 71.991021 535.97354 -455.13845 0 54373 -455.14048 -455.14048 -30.404916 -36.65392 -11.702531 -42.858297 -455.14048 0 Loop time of 0.036196 on 1 procs for 17 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.13845401 -455.140475192 -455.140475192 Force two-norm initial, final = 0.687641 0.0787484 Force max component initial, final = 0.660555 0.0528114 Final line search alpha, max atom move = 1.54789e-06 8.17461e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02511 | 0.02511 | 0.02511 | 0.0 | 69.37 Neigh | 0.0073624 | 0.0073624 | 0.0073624 | 0.0 | 20.34 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002464 | | | 6.81 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54373 -455.10759 -455.10759 136.18137 -22.684243 42.050744 389.17762 -455.10759 0 54400 -455.11009 -455.11009 91.166453 259.84557 38.649672 -24.995887 -455.11009 0 54411 -455.11036 -455.11036 19.485836 13.584144 34.99701 9.8763526 -455.11036 0 Loop time of 0.0734282 on 1 procs for 38 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 = -455.107588797 -455.110355054 -455.110355054 Force two-norm initial, final = 0.507227 0.0538941 Force max component initial, final = 0.479736 0.043147 Final line search alpha, max atom move = 2.85437e-06 1.23157e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048971 | 0.048971 | 0.048971 | 0.0 | 66.69 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 22.40 Comm | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 3.57 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.005301 | | | 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 = 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 : 54411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54411 -455.08903 -455.08903 134.65735 23.314502 71.535979 309.12156 -455.08903 0 54443 -455.08998 -455.08998 17.127984 7.4273105 17.975163 25.981479 -455.08998 0 Loop time of 0.0550449 on 1 procs for 32 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 = -455.0890291 -455.089975421 -455.089975421 Force two-norm initial, final = 0.404543 0.0434433 Force max component initial, final = 0.381105 0.0320303 Final line search alpha, max atom move = 3.4057e-06 1.09085e-07 Iterations, force evaluations = 32 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036298 | 0.036298 | 0.036298 | 0.0 | 65.94 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 23.57 Comm | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003711 | | | 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: 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 : 54443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54443 -455.07827 -455.07827 83.805982 15.15101 38.141442 198.12549 -455.07827 0 54469 -455.07853 -455.07853 26.491595 30.212271 27.449444 21.813069 -455.07853 0 Loop time of 0.0521691 on 1 procs for 26 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.078272601 -455.07853408 -455.07853408 Force two-norm initial, final = 0.253985 0.0618312 Force max component initial, final = 0.24429 0.0372561 Final line search alpha, max atom move = 2.04783e-06 7.62939e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032776 | 0.032776 | 0.032776 | 0.0 | 62.83 Neigh | 0.013941 | 0.013941 | 0.013941 | 0.0 | 26.72 Comm | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003396 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 54469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54469 -455.07554 -455.07554 44.678843 35.341332 31.369679 67.325519 -455.07554 0 54471 -455.07554 -455.07554 -9.3919202 -16.907161 -20.182894 8.9142947 -455.07554 0 Loop time of 0.0150149 on 1 procs for 2 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 = -455.075540555 -455.075540619 -455.075540619 Force two-norm initial, final = 0.103664 0.0404058 Force max component initial, final = 0.0830179 0.0248878 Final line search alpha, max atom move = 5.55453e-06 1.3824e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012018 | 0.012018 | 0.012018 | 0.0 | 80.04 Neigh | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 9.50 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001071 | | | 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: 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 = 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 : 54471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54471 -455.0809 -455.0809 -38.814522 -14.971069 -32.24952 -69.222976 -455.0809 0 54500 -455.08125 -455.08125 17.999013 45.931508 47.11106 -39.04553 -455.08125 0 54506 -455.08127 -455.08127 45.319046 61.976072 26.043554 47.937511 -455.08127 0 Loop time of 0.0589299 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 = -455.080904586 -455.081266992 -455.081266992 Force two-norm initial, final = 0.10009 0.10218 Force max component initial, final = 0.0853604 0.0764207 Final line search alpha, max atom move = 6.91552e-07 5.28489e-08 Iterations, force evaluations = 35 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04117 | 0.04117 | 0.04117 | 0.0 | 69.86 Neigh | 0.011643 | 0.011643 | 0.011643 | 0.0 | 19.76 Comm | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 3.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.10 Other | | 0.004011 | | | 6.81 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: 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 = 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 : 54506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54506 -455.09473 -455.09473 -29.85217 61.154729 -1.6811225 -149.03012 -455.09473 0 54534 -455.09502 -455.09502 18.384443 17.101101 3.1536983 34.898531 -455.09502 0 Loop time of 0.055856 on 1 procs for 28 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 = -455.094725093 -455.095023641 -455.095023641 Force two-norm initial, final = 0.207417 0.0501061 Force max component initial, final = 0.183763 0.0430357 Final line search alpha, max atom move = 4.42007e-06 1.9022e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035151 | 0.035151 | 0.035151 | 0.0 | 62.93 Neigh | 0.014867 | 0.014867 | 0.014867 | 0.0 | 26.62 Comm | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.003633 | | | 6.50 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: 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 : 54534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54534 -455.11684 -455.11684 -100.74272 12.608786 -40.052967 -274.78398 -455.11684 0 54559 -455.11762 -455.11762 6.7044635 6.8385209 10.457769 2.817101 -455.11762 0 Loop time of 0.0456312 on 1 procs for 25 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 = -455.11684189 -455.117623407 -455.117623407 Force two-norm initial, final = 0.357062 0.0287691 Force max component initial, final = 0.338806 0.012893 Final line search alpha, max atom move = 1.1835e-05 1.52588e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030801 | 0.030801 | 0.030801 | 0.0 | 67.50 Neigh | 0.010083 | 0.010083 | 0.010083 | 0.0 | 22.10 Comm | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003006 | | | 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: 15600 ave 15600 max 15600 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 : 54559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54559 -455.14838 -455.14838 -157.25315 -6.8442627 -48.578424 -416.33677 -455.14838 0 54590 -455.15016 -455.15016 22.608576 22.550534 52.207068 -6.9318741 -455.15016 0 Loop time of 0.0468171 on 1 procs for 31 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 = -455.148381244 -455.150162004 -455.150162004 Force two-norm initial, final = 0.530724 0.076236 Force max component initial, final = 0.51328 0.0643537 Final line search alpha, max atom move = 1.04946e-06 6.75369e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033101 | 0.033101 | 0.033101 | 0.0 | 70.70 Neigh | 0.0090654 | 0.0090654 | 0.0090654 | 0.0 | 19.36 Comm | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.002956 | | | 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: 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 = 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 : 54590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54590 -455.19106 -455.19106 -185.19858 -3.6770777 -19.595978 -532.32268 -455.19106 0 54600 -455.19276 -455.19276 115.70784 148.26053 6.0039891 192.85899 -455.19276 0 54626 -455.1937 -455.1937 8.7944116 8.6739136 8.2186425 9.4906787 -455.1937 0 Loop time of 0.0736599 on 1 procs for 36 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 = -455.191060855 -455.193699841 -455.193699841 Force two-norm initial, final = 0.675015 0.0291175 Force max component initial, final = 0.656157 0.0117006 Final line search alpha, max atom move = 1.3041e-05 1.52588e-07 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047356 | 0.047356 | 0.047356 | 0.0 | 64.29 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 25.02 Comm | 0.0027597 | 0.0027597 | 0.0027597 | 0.0 | 3.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.005027 | | | 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: 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 = 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 : 54626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54626 -455.24501 -455.24501 -237.74191 -29.612496 -73.931954 -609.68129 -455.24501 0 54698 -455.24939 -455.24939 21.226295 23.876801 11.818643 27.98344 -455.24939 0 Loop time of 0.09446 on 1 procs for 72 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 = -455.245012744 -455.249385131 -455.249385131 Force two-norm initial, final = 0.780125 0.0509825 Force max component initial, final = 0.75136 0.0344921 Final line search alpha, max atom move = 3.23005e-06 1.11411e-07 Iterations, force evaluations = 72 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063387 | 0.063387 | 0.063387 | 0.0 | 67.11 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 22.93 Comm | 0.0034504 | 0.0034504 | 0.0034504 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.09 Other | | 0.005877 | | | 6.22 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: 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 = 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 : 54698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54698 -455.31138 -455.31138 -248.21282 -5.1376028 -73.073364 -666.42748 -455.31138 0 54700 -455.31167 -455.31167 -79.951664 -104.64928 -116.02474 -19.180968 -455.31167 0 54760 -455.31681 -455.31681 21.022593 6.8126261 9.0278701 47.227282 -455.31681 0 Loop time of 0.086009 on 1 procs for 62 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 = -455.311381359 -455.316814168 -455.316814168 Force two-norm initial, final = 0.852789 0.0658941 Force max component initial, final = 0.821084 0.0582008 Final line search alpha, max atom move = 1.60008e-06 9.31258e-08 Iterations, force evaluations = 62 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057468 | 0.057468 | 0.057468 | 0.0 | 66.82 Neigh | 0.020025 | 0.020025 | 0.020025 | 0.0 | 23.28 Comm | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 3.58 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.005349 | | | 6.22 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: 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 = 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 : 54760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54760 -455.38775 -455.38775 -254.47389 4.1663507 -72.763862 -694.82417 -455.38775 0 54788 -455.39238 -455.39238 15.584028 24.070016 22.587523 0.09454567 -455.39238 0 Loop time of 0.045033 on 1 procs for 28 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 = -455.387747143 -455.392378856 -455.392378856 Force two-norm initial, final = 0.892407 0.0565334 Force max component initial, final = 0.855842 0.0296337 Final line search alpha, max atom move = 1.89583e-06 5.61806e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031926 | 0.031926 | 0.031926 | 0.0 | 70.90 Neigh | 0.0086839 | 0.0086839 | 0.0086839 | 0.0 | 19.28 Comm | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.002862 | | | 6.36 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54788 -455.46613 -455.46613 -256.05967 30.179902 -50.86835 -747.49055 -455.46613 0 54800 -455.47074 -455.47074 -125.37951 -269.5889 -24.268189 -82.28143 -455.47074 0 54840 -455.474 -455.474 33.035479 19.403025 35.080945 44.622467 -455.474 0 Loop time of 0.0813429 on 1 procs for 52 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 = -455.466129254 -455.474001896 -455.474001896 Force two-norm initial, final = 0.958612 0.0851587 Force max component initial, final = 0.920491 0.0549677 Final line search alpha, max atom move = 1.38798e-06 7.62939e-08 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05599 | 0.05599 | 0.05599 | 0.0 | 68.83 Neigh | 0.016815 | 0.016815 | 0.016815 | 0.0 | 20.67 Comm | 0.0028727 | 0.0028727 | 0.0028727 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.09 Other | | 0.005576 | | | 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: 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 = 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 : 54840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54840 -455.54958 -455.54958 -244.34041 3.2184911 -25.032308 -711.20742 -455.54958 0 54900 -455.55762 -455.55762 -44.252951 -19.250088 52.20788 -165.71664 -455.55762 0 54928 -455.5589 -455.5589 11.243512 9.2181013 6.1874609 18.324975 -455.5589 0 Loop time of 0.117886 on 1 procs for 88 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 = -455.549580763 -455.558897506 -455.558897506 Force two-norm initial, final = 0.904563 0.0352541 Force max component initial, final = 0.875572 0.0225676 Final line search alpha, max atom move = 8.31718e-06 1.87699e-07 Iterations, force evaluations = 88 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082124 | 0.082124 | 0.082124 | 0.0 | 69.66 Neigh | 0.023749 | 0.023749 | 0.023749 | 0.0 | 20.15 Comm | 0.0039823 | 0.0039823 | 0.0039823 | 0.0 | 3.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.09 Other | | 0.007905 | | | 6.71 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: 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 = 59 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 : 54928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54928 -455.63214 -455.63214 -268.90025 -56.455992 -32.836723 -717.40805 -455.63214 0 54970 -455.63695 -455.63695 5.6880735 6.8647029 1.9200577 8.2794599 -455.63695 0 Loop time of 0.075067 on 1 procs for 42 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 = -455.632135371 -455.636954782 -455.636954782 Force two-norm initial, final = 0.915486 0.0457866 Force max component initial, final = 0.882994 0.011749 Final line search alpha, max atom move = 3.74214e-06 4.39664e-08 Iterations, force evaluations = 42 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048507 | 0.048507 | 0.048507 | 0.0 | 64.62 Neigh | 0.018971 | 0.018971 | 0.018971 | 0.0 | 25.27 Comm | 0.0027251 | 0.0027251 | 0.0027251 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.09 Other | | 0.004796 | | | 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: 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 = 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 : 54970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54970 -455.70161 -455.70161 -261.11214 -118.61386 -9.6572918 -655.06526 -455.70161 0 55000 -455.70467 -455.70467 18.319334 69.326368 -45.701224 31.332859 -455.70467 0 55068 -455.70601 -455.70601 11.697188 19.513506 36.27423 -20.696173 -455.70601 0 Loop time of 0.148648 on 1 procs for 98 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 = -455.701611974 -455.706014294 -455.706014294 Force two-norm initial, final = 0.839078 0.0594 Force max component initial, final = 0.806082 0.0446219 Final line search alpha, max atom move = 1.79787e-06 8.02244e-08 Iterations, force evaluations = 98 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095211 | 0.095211 | 0.095211 | 0.0 | 64.05 Neigh | 0.038152 | 0.038152 | 0.038152 | 0.0 | 25.67 Comm | 0.0053873 | 0.0053873 | 0.0053873 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.08 Other | | 0.009757 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55068 -455.75598 -455.75598 -216.2569 -154.83638 60.429496 -554.36381 -455.75598 0 55100 -455.75882 -455.75882 -23.96148 -51.176384 -9.5563689 -11.151687 -455.75882 0 55109 -455.75886 -455.75886 3.3674272 -0.44662776 -0.77966496 11.328574 -455.75886 0 Loop time of 0.0701051 on 1 procs for 41 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 = -455.755975021 -455.758856599 -455.758856599 Force two-norm initial, final = 0.734687 0.0300362 Force max component initial, final = 0.682027 0.0139415 Final line search alpha, max atom move = 1.09449e-05 1.52588e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048332 | 0.048332 | 0.048332 | 0.0 | 68.94 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 20.54 Comm | 0.0024309 | 0.0024309 | 0.0024309 | 0.0 | 3.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.004861 | | | 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 = 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 : 55109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55109 -455.79049 -455.79049 -160.13615 -199.002 68.606907 -350.01335 -455.79049 0 55137 -455.79197 -455.79197 -5.6887994 -12.078661 -26.516413 21.528676 -455.79197 0 Loop time of 0.064827 on 1 procs for 28 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 = -455.790488532 -455.791974897 -455.791974897 Force two-norm initial, final = 0.515264 0.050489 Force max component initial, final = 0.430549 0.0326054 Final line search alpha, max atom move = 4.67537e-06 1.52442e-07 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042515 | 0.042515 | 0.042515 | 0.0 | 65.58 Neigh | 0.015192 | 0.015192 | 0.015192 | 0.0 | 23.43 Comm | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004647 | | | 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 = 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 : 55137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55137 -455.803 -455.803 -85.717044 -207.31012 89.052821 -138.89383 -455.803 0 55143 -455.80306 -455.80306 22.498654 21.377354 39.987045 6.1315641 -455.80306 0 Loop time of 0.0266252 on 1 procs for 6 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 = -455.802996077 -455.803063912 -455.803063912 Force two-norm initial, final = 0.329028 0.0715795 Force max component initial, final = 0.254984 0.0491692 Final line search alpha, max atom move = 1.55166e-06 7.62939e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022248 | 0.022248 | 0.022248 | 0.0 | 83.56 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 3.99 Comm | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.00247 | | | 9.28 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: 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 : 55143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55143 -455.79434 -455.79434 31.817966 -141.85576 189.84019 47.469469 -455.79434 0 55147 -455.79442 -455.79442 8.845612 21.183667 0.34112152 5.0120472 -455.79442 0 Loop time of 0.017277 on 1 procs for 4 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 = -455.794340138 -455.794415177 -455.794415177 Force two-norm initial, final = 0.298763 0.0400542 Force max component initial, final = 0.233482 0.026061 Final line search alpha, max atom move = 7.01835e-06 1.82905e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014527 | 0.014527 | 0.014527 | 0.0 | 84.08 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 5.10 Comm | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001365 | | | 7.90 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: 15600 ave 15600 max 15600 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 : 55147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55147 -455.77009 -455.77009 97.711264 -101.15646 174.07849 220.21176 -455.77009 0 55180 -455.77056 -455.77056 -6.0202887 -7.4373489 -3.4412674 -7.1822498 -455.77056 0 Loop time of 0.067724 on 1 procs for 33 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 = -455.770089847 -455.770558961 -455.770558961 Force two-norm initial, final = 0.372591 0.021605 Force max component initial, final = 0.270839 0.00915008 Final line search alpha, max atom move = 1.52588e-05 1.39619e-07 Iterations, force evaluations = 33 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045989 | 0.045989 | 0.045989 | 0.0 | 67.91 Neigh | 0.014457 | 0.014457 | 0.014457 | 0.0 | 21.35 Comm | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.07 Other | | 0.004753 | | | 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: 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 = 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 : 55180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55180 -455.73611 -455.73611 142.27217 -89.853556 179.97928 336.69077 -455.73611 0 55192 -455.73688 -455.73688 37.532304 36.338696 34.540719 41.717497 -455.73688 0 Loop time of 0.0357351 on 1 procs for 12 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.736108243 -455.736876526 -455.736876526 Force two-norm initial, final = 0.494599 0.089177 Force max component initial, final = 0.414124 0.0513035 Final line search alpha, max atom move = 8.57852e-07 4.40108e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025842 | 0.025842 | 0.025842 | 0.0 | 72.31 Neigh | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 16.82 Comm | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002673 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55192 -455.69825 -455.69825 216.34794 -21.494412 214.76507 455.77316 -455.69825 0 55200 -455.69924 -455.69924 192.55678 286.67375 -82.386009 373.38259 -455.69924 0 55218 -455.69969 -455.69969 61.558684 70.556822 69.961275 44.157955 -455.69969 0 Loop time of 0.0556889 on 1 procs for 26 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 = -455.698246507 -455.69968979 -455.69968979 Force two-norm initial, final = 0.632079 0.135653 Force max component initial, final = 0.560633 0.0868204 Final line search alpha, max atom move = 3.23993e-07 2.81292e-08 Iterations, force evaluations = 26 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03855 | 0.03855 | 0.03855 | 0.0 | 69.22 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 19.92 Comm | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.09 Other | | 0.004002 | | | 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: 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 = 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 : 55218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55218 -455.66163 -455.66163 241.68894 17.594775 236.30271 471.16935 -455.66163 0 55230 -455.66291 -455.66291 41.359794 -2.3255033 36.146175 90.258711 -455.66291 0 Loop time of 0.0379391 on 1 procs for 12 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 = -455.661626246 -455.662906885 -455.662906885 Force two-norm initial, final = 0.663517 0.137321 Force max component initial, final = 0.579631 0.111026 Final line search alpha, max atom move = 5.04409e-07 5.60026e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026249 | 0.026249 | 0.026249 | 0.0 | 69.19 Neigh | 0.0075119 | 0.0075119 | 0.0075119 | 0.0 | 19.80 Comm | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.11 Other | | 0.002805 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55230 -455.62946 -455.62946 203.51169 -53.369958 180.38516 483.51986 -455.62946 0 55267 -455.63149 -455.63149 27.68746 18.465103 21.305439 43.291838 -455.63149 0 Loop time of 0.0680871 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 = -455.629462984 -455.631492132 -455.631492132 Force two-norm initial, final = 0.647065 0.0735908 Force max component initial, final = 0.594907 0.0532542 Final line search alpha, max atom move = 1.43264e-06 7.62939e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047489 | 0.047489 | 0.047489 | 0.0 | 69.75 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 19.25 Comm | 0.0024056 | 0.0024056 | 0.0024056 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.11 Other | | 0.005012 | | | 7.36 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 = 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 : 55267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55267 -455.60503 -455.60503 159.90516 -26.599454 136.91981 369.39512 -455.60503 0 55279 -455.60594 -455.60594 36.970396 6.7054314 32.082432 72.123326 -455.60594 0 Loop time of 0.031574 on 1 procs for 12 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 = -455.605025004 -455.605939685 -455.605939685 Force two-norm initial, final = 0.501089 0.110433 Force max component initial, final = 0.454545 0.0887387 Final line search alpha, max atom move = 5.29529e-07 4.69898e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022775 | 0.022775 | 0.022775 | 0.0 | 72.13 Neigh | 0.0053909 | 0.0053909 | 0.0053909 | 0.0 | 17.07 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002333 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55279 -455.58845 -455.58845 133.53021 -22.702345 112.34142 310.95157 -455.58845 0 55297 -455.58937 -455.58937 38.774091 42.605148 39.587838 34.129286 -455.58937 0 Loop time of 0.034904 on 1 procs for 18 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.588452023 -455.589374177 -455.589374177 Force two-norm initial, final = 0.413562 0.0895952 Force max component initial, final = 0.382665 0.0524421 Final line search alpha, max atom move = 1.19547e-06 6.26929e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024509 | 0.024509 | 0.024509 | 0.0 | 70.22 Neigh | 0.0067894 | 0.0067894 | 0.0067894 | 0.0 | 19.45 Comm | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002361 | | | 6.76 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55297 -455.58161 -455.58161 96.529421 34.15649 81.273167 174.15861 -455.58161 0 55300 -455.58162 -455.58162 54.027262 62.134544 57.786204 42.161038 -455.58162 0 55311 -455.58204 -455.58204 77.99089 122.22293 106.79797 4.9517728 -455.58204 0 Loop time of 0.0341301 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 = -455.581605335 -455.582035515 -455.582035515 Force two-norm initial, final = 0.247207 0.201503 Force max component initial, final = 0.214338 0.150437 Final line search alpha, max atom move = 2.83995e-07 4.27233e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023936 | 0.023936 | 0.023936 | 0.0 | 70.13 Neigh | 0.0064926 | 0.0064926 | 0.0064926 | 0.0 | 19.02 Comm | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 3.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002465 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55311 -455.5843 -455.5843 95.02986 136.475 107.38418 41.230401 -455.5843 0 55312 -455.5843 -455.5843 95.02986 136.475 107.38418 41.230401 -455.5843 0 Loop time of 0.0198569 on 1 procs for 1 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 = -455.584303156 -455.584303156 -455.584303156 Force two-norm initial, final = 0.22137 0.22137 Force max component initial, final = 0.167964 0.167964 Final line search alpha, max atom move = 2.27114e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017297 | 0.017297 | 0.017297 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001988 | | | 10.01 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: 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 : 55312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55312 -455.59614 -455.59614 71.45143 171.04902 68.051135 -24.745867 -455.59614 0 55327 -455.59631 -455.59631 45.177572 27.566343 27.66014 80.306234 -455.59631 0 Loop time of 0.0406618 on 1 procs for 15 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 = -455.596136084 -455.596310464 -455.596310464 Force two-norm initial, final = 0.232621 0.112302 Force max component initial, final = 0.210515 0.0988502 Final line search alpha, max atom move = 5.69312e-07 5.62766e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029245 | 0.029245 | 0.029245 | 0.0 | 71.92 Neigh | 0.0068686 | 0.0068686 | 0.0068686 | 0.0 | 16.89 Comm | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.003083 | | | 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: 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 : 55327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55327 -455.61678 -455.61678 -17.590861 76.884224 -47.79201 -81.864798 -455.61678 0 55345 -455.61706 -455.61706 17.626781 27.187435 28.901561 -3.2086552 -455.61706 0 Loop time of 0.0475001 on 1 procs for 18 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 = -455.616776137 -455.617062217 -455.617062217 Force two-norm initial, final = 0.159971 0.0512324 Force max component initial, final = 0.100754 0.0355717 Final line search alpha, max atom move = 2.65257e-06 9.43565e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031554 | 0.031554 | 0.031554 | 0.0 | 66.43 Neigh | 0.010669 | 0.010669 | 0.010669 | 0.0 | 22.46 Comm | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003444 | | | 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: 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 = 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 : 55345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55345 -455.64441 -455.64441 -81.113804 81.905083 -76.131495 -249.115 -455.64441 0 55359 -455.64493 -455.64493 5.9427605 -0.675033 -2.4394815 20.942796 -455.64493 0 Loop time of 0.028796 on 1 procs for 14 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 = -455.644410049 -455.644932982 -455.644932982 Force two-norm initial, final = 0.34756 0.0353813 Force max component initial, final = 0.306587 0.0257784 Final line search alpha, max atom move = 8.8528e-06 2.28211e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020628 | 0.020628 | 0.020628 | 0.0 | 71.64 Neigh | 0.0051584 | 0.0051584 | 0.0051584 | 0.0 | 17.91 Comm | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.001898 | | | 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: 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 : 55359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55359 -455.67692 -455.67692 -122.35624 50.223102 -129.94326 -287.34856 -455.67692 0 55374 -455.67796 -455.67796 41.867869 53.700087 7.9526771 63.950843 -455.67796 0 Loop time of 0.0333171 on 1 procs for 15 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 = -455.676920929 -455.677958749 -455.677958749 Force two-norm initial, final = 0.410783 0.109594 Force max component initial, final = 0.353619 0.0787089 Final line search alpha, max atom move = 8.59728e-07 6.76683e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025303 | 0.025303 | 0.025303 | 0.0 | 75.95 Neigh | 0.0043204 | 0.0043204 | 0.0043204 | 0.0 | 12.97 Comm | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002556 | | | 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: 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 : 55374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55374 -455.7123 -455.7123 -105.24777 98.385651 -136.77041 -277.35856 -455.7123 0 55400 -455.71392 -455.71392 9.7860785 4.5973078 10.034341 14.726587 -455.71392 0 Loop time of 0.047102 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 = -455.712303864 -455.713917174 -455.713917174 Force two-norm initial, final = 0.419056 0.0348791 Force max component initial, final = 0.341286 0.018123 Final line search alpha, max atom move = 6.42338e-06 1.16411e-07 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035492 | 0.035492 | 0.035492 | 0.0 | 75.35 Neigh | 0.0065548 | 0.0065548 | 0.0065548 | 0.0 | 13.92 Comm | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003444 | | | 7.31 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55400 -455.74768 -455.74768 -136.52566 54.1782 -144.93043 -318.82475 -455.74768 0 55414 -455.74889 -455.74889 91.157741 84.177294 121.03061 68.265323 -455.74889 0 Loop time of 0.028372 on 1 procs for 14 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 = -455.747677627 -455.748887934 -455.748887934 Force two-norm initial, final = 0.455284 0.204675 Force max component initial, final = 0.392277 0.148911 Final line search alpha, max atom move = 2.56173e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023166 | 0.023166 | 0.023166 | 0.0 | 81.65 Neigh | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 7.76 Comm | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.13 Other | | 0.002137 | | | 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: 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 : 55414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55414 -455.77776 -455.77776 -29.377796 156.50598 -35.994951 -208.64442 -455.77776 0 55425 -455.77895 -455.77895 48.88118 49.037763 43.492851 54.112927 -455.77895 0 Loop time of 0.0300992 on 1 procs for 11 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 = -455.777764938 -455.7789497 -455.7789497 Force two-norm initial, final = 0.344124 0.116741 Force max component initial, final = 0.256675 0.0665803 Final line search alpha, max atom move = 6.05451e-07 4.03111e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021753 | 0.021753 | 0.021753 | 0.0 | 72.27 Neigh | 0.0051203 | 0.0051203 | 0.0051203 | 0.0 | 17.01 Comm | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002183 | | | 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55425 -455.79801 -455.79801 -20.26845 162.60601 -106.94579 -116.46557 -455.79801 0 55452 -455.79938 -455.79938 18.39407 60.547374 1.3753525 -6.7405169 -455.79938 0 Loop time of 0.0469429 on 1 procs for 27 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 = -455.798013585 -455.799381114 -455.799381114 Force two-norm initial, final = 0.289421 0.0789718 Force max component initial, final = 0.200027 0.0744649 Final line search alpha, max atom move = 1.02456e-06 7.62939e-08 Iterations, force evaluations = 27 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034678 | 0.034678 | 0.034678 | 0.0 | 73.87 Neigh | 0.0071449 | 0.0071449 | 0.0071449 | 0.0 | 15.22 Comm | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003466 | | | 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 = 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 : 55452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55452 -455.8029 -455.8029 20.646562 218.46051 -130.914 -25.606823 -455.8029 0 55461 -455.80302 -455.80302 100.88792 108.86248 63.888258 129.91303 -455.80302 0 Loop time of 0.021523 on 1 procs for 9 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 = -455.802904461 -455.803019142 -455.803019142 Force two-norm initial, final = 0.315694 0.223952 Force max component initial, final = 0.268727 0.159814 Final line search alpha, max atom move = 1.53011e-07 2.44533e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017132 | 0.017132 | 0.017132 | 0.0 | 79.60 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 9.91 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.14 Other | | 0.001572 | | | 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: 15624 ave 15624 max 15624 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55461 -455.78633 -455.78633 183.64703 290.07662 -34.458879 295.32335 -455.78633 0 55472 -455.78656 -455.78656 7.6323929 46.058789 -17.747524 -5.4140859 -455.78656 0 Loop time of 0.028589 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 = -455.786330616 -455.786555431 -455.786555431 Force two-norm initial, final = 0.513502 0.0632433 Force max component initial, final = 0.363257 0.0566513 Final line search alpha, max atom move = 2.69346e-06 1.52588e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022742 | 0.022742 | 0.022742 | 0.0 | 79.55 Neigh | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 8.87 Comm | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.002366 | | | 8.27 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 = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55472 -455.74765 -455.74765 167.93335 225.51331 -77.080423 355.36717 -455.74765 0 55490 -455.74888 -455.74888 5.1479287 -4.4257142 18.83091 1.0385906 -455.74888 0 Loop time of 0.043257 on 1 procs for 18 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 = -455.747649693 -455.74888239 -455.74888239 Force two-norm initial, final = 0.5419 0.0310591 Force max component initial, final = 0.43716 0.0231738 Final line search alpha, max atom move = 7.35111e-06 1.70353e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028674 | 0.028674 | 0.028674 | 0.0 | 66.29 Neigh | 0.0097466 | 0.0097466 | 0.0097466 | 0.0 | 22.53 Comm | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.00322 | | | 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 = 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 : 55490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55490 -455.68907 -455.68907 227.77333 142.86382 -1.8883647 542.34453 -455.68907 0 55500 -455.69151 -455.69151 -22.309149 -12.625684 0.19159113 -54.493355 -455.69151 0 55521 -455.69213 -455.69213 46.985097 15.562552 20.307075 105.08566 -455.69213 0 Loop time of 0.0511301 on 1 procs for 31 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 = -455.689069171 -455.692128908 -455.692128908 Force two-norm initial, final = 0.718709 0.134906 Force max component initial, final = 0.667243 0.129266 Final line search alpha, max atom move = 5.54251e-07 7.16457e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034021 | 0.034021 | 0.034021 | 0.0 | 66.54 Neigh | 0.011563 | 0.011563 | 0.011563 | 0.0 | 22.62 Comm | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 3.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.003591 | | | 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: 15600 ave 15600 max 15600 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 : 55521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55521 -455.61589 -455.61589 309.69327 108.13503 32.667694 788.2771 -455.61589 0 55575 -455.62083 -455.62083 29.151144 21.57939 34.848439 31.025602 -455.62083 0 Loop time of 0.0848 on 1 procs for 54 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 = -455.61589397 -455.620834526 -455.620834526 Force two-norm initial, final = 1.011 0.0695566 Force max component initial, final = 0.969932 0.0428935 Final line search alpha, max atom move = 1.77868e-06 7.62939e-08 Iterations, force evaluations = 54 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053327 | 0.053327 | 0.053327 | 0.0 | 62.89 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 26.21 Comm | 0.0036774 | 0.0036774 | 0.0036774 | 0.0 | 4.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.10 Other | | 0.005489 | | | 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: 15600 ave 15600 max 15600 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 : 55575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55575 -455.53427 -455.53427 310.56953 53.117193 72.887977 805.70343 -455.53427 0 55600 -455.53973 -455.53973 8.1095099 16.034402 15.745788 -7.4516602 -455.53973 0 55608 -455.5399 -455.5399 9.5732506 10.354196 29.037335 -10.67178 -455.5399 0 Loop time of 0.0605459 on 1 procs for 33 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 = -455.534272707 -455.539897342 -455.539897342 Force two-norm initial, final = 1.03729 0.0510626 Force max component initial, final = 0.991566 0.0357465 Final line search alpha, max atom move = 2.38655e-06 8.53108e-08 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038099 | 0.038099 | 0.038099 | 0.0 | 62.93 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 26.32 Comm | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 3.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004119 | | | 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 = 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 : 55608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55608 -455.44833 -455.44833 296.20234 -8.3581445 85.12251 811.84264 -455.44833 0 55627 -455.45422 -455.45422 32.850413 29.448235 27.168285 41.934718 -455.45422 0 Loop time of 0.0393381 on 1 procs for 19 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 = -455.448330939 -455.454221405 -455.454221405 Force two-norm initial, final = 1.0465 0.0947435 Force max component initial, final = 0.999339 0.0516025 Final line search alpha, max atom move = 7.39246e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026382 | 0.026382 | 0.026382 | 0.0 | 67.06 Neigh | 0.0087533 | 0.0087533 | 0.0087533 | 0.0 | 22.25 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.002672 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55627 -455.36199 -455.36199 324.11789 -10.330849 97.367417 885.31712 -455.36199 0 55689 -455.37358 -455.37358 9.0168153 9.8618263 -8.4185203 25.60714 -455.37358 0 Loop time of 0.0933681 on 1 procs for 62 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.361993043 -455.373584943 -455.373584943 Force two-norm initial, final = 1.14229 0.0450936 Force max component initial, final = 1.09 0.0315201 Final line search alpha, max atom move = 4.07027e-06 1.28295e-07 Iterations, force evaluations = 62 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061126 | 0.061126 | 0.061126 | 0.0 | 65.47 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 23.86 Comm | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.09 Other | | 0.006421 | | | 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: 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 = 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 : 55689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55689 -455.29083 -455.29083 297.37407 -8.3422347 70.713775 829.75067 -455.29083 0 55700 -455.29515 -455.29515 80.262768 -21.998147 64.902876 197.88357 -455.29515 0 55756 -455.29798 -455.29798 -40.38552 -39.866462 -52.229476 -29.060623 -455.29798 0 Loop time of 0.0896368 on 1 procs for 67 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 = -455.290831065 -455.297976592 -455.297976592 Force two-norm initial, final = 1.06101 0.103219 Force max component initial, final = 1.02185 0.0643395 Final line search alpha, max atom move = 1.3907e-06 8.94769e-08 Iterations, force evaluations = 67 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061743 | 0.061743 | 0.061743 | 0.0 | 68.88 Neigh | 0.018747 | 0.018747 | 0.018747 | 0.0 | 20.91 Comm | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 3.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.005955 | | | 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: 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 = 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 : 55756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55756 -455.31744 -455.31744 -125.01625 -69.376146 -59.667961 -246.00464 -455.31744 0 55789 -455.31852 -455.31852 4.6339051 -2.174748 -1.7007365 17.7772 -455.31852 0 Loop time of 0.0792551 on 1 procs for 33 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 = -455.317437342 -455.318516891 -455.318516891 Force two-norm initial, final = 0.331329 0.0285299 Force max component initial, final = 0.303046 0.0219003 Final line search alpha, max atom move = 7.62939e-06 1.67086e-07 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042084 | 0.042084 | 0.042084 | 0.0 | 53.10 Neigh | 0.029313 | 0.029313 | 0.029313 | 0.0 | 36.99 Comm | 0.0033393 | 0.0033393 | 0.0033393 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.004457 | | | 5.62 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: 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 = 62 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 : 55789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55789 -455.24859 -455.24859 276.51022 7.402568 79.440153 742.68795 -455.24859 0 55800 -455.25173 -455.25173 -80.81134 -236.16821 -25.397203 19.131391 -455.25173 0 55888 -455.25356 -455.25356 52.34321 60.940638 37.082535 59.006456 -455.25356 0 Loop time of 0.14389 on 1 procs for 99 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.248594052 -455.253555347 -455.253555347 Force two-norm initial, final = 0.947573 0.114453 Force max component initial, final = 0.914801 0.0750952 Final line search alpha, max atom move = 6.22886e-07 4.67757e-08 Iterations, force evaluations = 99 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085727 | 0.085727 | 0.085727 | 0.0 | 59.58 Neigh | 0.043752 | 0.043752 | 0.043752 | 0.0 | 30.41 Comm | 0.0055358 | 0.0055358 | 0.0055358 | 0.0 | 3.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.08 Other | | 0.008739 | | | 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: 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 = 107 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55888 -455.19657 -455.19657 300.41652 84.668247 116.0016 700.5797 -455.19657 0 55900 -455.19903 -455.19903 -292.58052 -413.07312 -314.2719 -150.39653 -455.19903 0 55918 -455.19964 -455.19964 5.1028796 -0.50318997 -8.2251299 24.036959 -455.19964 0 Loop time of 0.0631499 on 1 procs for 30 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 = -455.196572735 -455.199638655 -455.199638655 Force two-norm initial, final = 0.902854 0.0401866 Force max component initial, final = 0.863124 0.029609 Final line search alpha, max atom move = 7.31965e-06 2.16728e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041241 | 0.041241 | 0.041241 | 0.0 | 65.31 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 23.93 Comm | 0.002269 | 0.002269 | 0.002269 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004456 | | | 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 = 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 : 55918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55918 -455.15457 -455.15457 215.32249 18.329692 61.931673 565.7061 -455.15457 0 55944 -455.15728 -455.15728 15.724579 10.435083 13.071091 23.667562 -455.15728 0 Loop time of 0.0503411 on 1 procs for 26 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 = -455.154568404 -455.157275105 -455.157275105 Force two-norm initial, final = 0.724668 0.0544508 Force max component initial, final = 0.697131 0.0291616 Final line search alpha, max atom move = 2.61624e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032805 | 0.032805 | 0.032805 | 0.0 | 65.16 Neigh | 0.012385 | 0.012385 | 0.012385 | 0.0 | 24.60 Comm | 0.001817 | 0.001817 | 0.001817 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003291 | | | 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 = 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 : 55944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55944 -455.1243 -455.1243 179.20887 23.193176 69.214468 445.21895 -455.1243 0 55990 -455.1269 -455.1269 10.24215 1.7086482 17.481279 11.536522 -455.1269 0 Loop time of 0.069196 on 1 procs for 46 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 = -455.124304698 -455.126900235 -455.126900235 Force two-norm initial, final = 0.568749 0.0317315 Force max component initial, final = 0.54876 0.0215508 Final line search alpha, max atom move = 7.74698e-06 1.66953e-07 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047886 | 0.047886 | 0.047886 | 0.0 | 69.20 Neigh | 0.013952 | 0.013952 | 0.013952 | 0.0 | 20.16 Comm | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.09 Other | | 0.004865 | | | 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 = 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 : 55990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55990 -455.10505 -455.10505 125.19953 11.677509 56.542226 307.37886 -455.10505 0 56000 -455.10561 -455.10561 3.6491581 17.307482 9.420164 -15.780172 -455.10561 0 56017 -455.10587 -455.10587 28.609325 46.278639 34.043298 5.5060387 -455.10587 0 Loop time of 0.058496 on 1 procs for 27 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 = -455.105049272 -455.105866545 -455.105866545 Force two-norm initial, final = 0.397003 0.0754245 Force max component initial, final = 0.378923 0.0570615 Final line search alpha, max atom move = 1.33705e-06 7.62939e-08 Iterations, force evaluations = 27 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038571 | 0.038571 | 0.038571 | 0.0 | 65.94 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 23.65 Comm | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 3.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.08 Other | | 0.003898 | | | 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 = 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 : 56017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56017 -455.09388 -455.09388 95.001286 54.57711 55.377073 175.04967 -455.09388 0 56035 -455.09428 -455.09428 9.3512888 4.8994136 3.8520849 19.302368 -455.09428 0 Loop time of 0.0404921 on 1 procs for 18 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.09387898 -455.094281184 -455.094281184 Force two-norm initial, final = 0.241533 0.0351762 Force max component initial, final = 0.215816 0.0237974 Final line search alpha, max atom move = 6.41194e-06 1.52588e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026641 | 0.026641 | 0.026641 | 0.0 | 65.79 Neigh | 0.0095127 | 0.0095127 | 0.0095127 | 0.0 | 23.49 Comm | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.0028 | | | 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: 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 = 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 : 56035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56035 -455.09153 -455.09153 26.888312 10.775953 8.1208975 61.768086 -455.09153 0 56036 -455.09153 -455.09153 26.888312 10.775953 8.1208975 61.768086 -455.09153 0 Loop time of 0.018657 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 = -455.091526497 -455.091526497 -455.091526497 Force two-norm initial, final = 0.0842368 0.0842368 Force max component initial, final = 0.0761581 0.0761581 Final line search alpha, max atom move = 1.00178e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015594 | 0.015594 | 0.015594 | 0.0 | 83.59 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.95 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001683 | | | 9.02 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: 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 : 56036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56036 -455.09775 -455.09775 -6.4135666 12.360393 -5.5685757 -26.032517 -455.09775 0 56039 -455.09776 -455.09776 11.487853 11.617414 9.380873 13.46527 -455.09776 0 Loop time of 0.0192418 on 1 procs for 3 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 = -455.097753841 -455.097755918 -455.097755918 Force two-norm initial, final = 0.042912 0.0338291 Force max component initial, final = 0.0320973 0.0166026 Final line search alpha, max atom move = 9.19063e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015336 | 0.015336 | 0.015336 | 0.0 | 79.70 Neigh | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 9.05 Comm | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001546 | | | 8.03 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56039 -455.11262 -455.11262 -68.570945 9.7609242 -21.707594 -193.76617 -455.11262 0 56066 -455.11307 -455.11307 25.840943 29.393823 29.962707 18.166299 -455.11307 0 Loop time of 0.045861 on 1 procs for 27 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 = -455.112620691 -455.113068242 -455.113068242 Force two-norm initial, final = 0.249872 0.0607982 Force max component initial, final = 0.238905 0.0369395 Final line search alpha, max atom move = 2.58716e-06 9.55683e-08 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032493 | 0.032493 | 0.032493 | 0.0 | 70.85 Neigh | 0.0085645 | 0.0085645 | 0.0085645 | 0.0 | 18.67 Comm | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.00318 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56066 -455.13691 -455.13691 -98.749199 24.77696 -17.183516 -303.84104 -455.13691 0 56076 -455.13733 -455.13733 36.42854 35.419094 35.384344 38.482182 -455.13733 0 Loop time of 0.028481 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 = -455.136905559 -455.137332937 -455.137332937 Force two-norm initial, final = 0.386234 0.0873828 Force max component initial, final = 0.374588 0.0474496 Final line search alpha, max atom move = 7.79784e-07 3.70004e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019585 | 0.019585 | 0.019585 | 0.0 | 68.76 Neigh | 0.0060375 | 0.0060375 | 0.0060375 | 0.0 | 21.20 Comm | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001816 | | | 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: 15600 ave 15600 max 15600 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 : 56076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56076 -455.16927 -455.16927 -128.41205 23.056892 -26.437081 -381.85595 -455.16927 0 56100 -455.17165 -455.17165 15.76073 4.3366302 23.989201 18.956358 -455.17165 0 56101 -455.17165 -455.17165 15.76073 4.3366302 23.989201 18.956358 -455.17165 0 Loop time of 0.0507221 on 1 procs for 25 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 = -455.169273965 -455.171651344 -455.171651344 Force two-norm initial, final = 0.499392 0.0469909 Force max component initial, final = 0.470719 0.0295671 Final line search alpha, max atom move = 5.16074e-06 1.52588e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034977 | 0.034977 | 0.034977 | 0.0 | 68.96 Neigh | 0.010352 | 0.010352 | 0.010352 | 0.0 | 20.41 Comm | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 3.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.00352 | | | 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: 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 = 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 : 56101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56101 -455.21364 -455.21364 -191.47313 -19.750501 -50.549293 -504.1196 -455.21364 0 56143 -455.21674 -455.21674 21.95325 28.931127 -20.175939 57.104561 -455.21674 0 Loop time of 0.076324 on 1 procs for 42 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.213644406 -455.216744943 -455.216744943 Force two-norm initial, final = 0.648466 0.0871599 Force max component initial, final = 0.621334 0.0703944 Final line search alpha, max atom move = 1.08381e-06 7.62939e-08 Iterations, force evaluations = 42 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048772 | 0.048772 | 0.048772 | 0.0 | 63.90 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 25.97 Comm | 0.0028887 | 0.0028887 | 0.0028887 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.004776 | | | 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: 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 = 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 : 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 -455.26897 -455.26897 -220.91858 -4.2214142 -102.90072 -555.63361 -455.26897 0 56190 -455.27314 -455.27314 -40.302097 -30.77911 -59.925074 -30.202109 -455.27314 0 Loop time of 0.0770431 on 1 procs for 47 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 = -455.268972358 -455.273141876 -455.273141876 Force two-norm initial, final = 0.725663 0.093629 Force max component initial, final = 0.684681 0.0738274 Final line search alpha, max atom move = 1.37477e-06 1.01496e-07 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055313 | 0.055313 | 0.055313 | 0.0 | 71.79 Neigh | 0.013335 | 0.013335 | 0.013335 | 0.0 | 17.31 Comm | 0.0026805 | 0.0026805 | 0.0026805 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.09 Other | | 0.005646 | | | 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: 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 = 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 : 56190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56190 -455.33593 -455.33593 -302.98493 -51.597036 -142.74814 -714.60963 -455.33593 0 56200 -455.33868 -455.33868 -118.9481 -125.43119 -252.69273 21.279602 -455.33868 0 56243 -455.34057 -455.34057 49.736482 46.631275 52.868156 49.710015 -455.34057 0 Loop time of 0.075211 on 1 procs for 53 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 = -455.335928614 -455.340574948 -455.340574948 Force two-norm initial, final = 0.923261 0.11443 Force max component initial, final = 0.880394 0.065115 Final line search alpha, max atom move = 5.744e-07 3.74021e-08 Iterations, force evaluations = 53 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050983 | 0.050983 | 0.050983 | 0.0 | 67.79 Neigh | 0.016653 | 0.016653 | 0.016653 | 0.0 | 22.14 Comm | 0.0026317 | 0.0026317 | 0.0026317 | 0.0 | 3.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.004863 | | | 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: 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 = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56243 -455.41091 -455.41091 -215.48664 50.962786 -25.083215 -672.3395 -455.41091 0 56300 -455.41615 -455.41615 -45.367446 12.813701 -63.333063 -85.582977 -455.41615 0 56332 -455.41683 -455.41683 -31.774503 -72.021266 -38.010178 14.707937 -455.41683 0 Loop time of 0.126308 on 1 procs for 89 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 = -455.410905993 -455.416830945 -455.416830945 Force two-norm initial, final = 0.864182 0.11068 Force max component initial, final = 0.828066 0.0886556 Final line search alpha, max atom move = 9.93207e-07 8.80533e-08 Iterations, force evaluations = 89 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083252 | 0.083252 | 0.083252 | 0.0 | 65.91 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 23.82 Comm | 0.0045893 | 0.0045893 | 0.0045893 | 0.0 | 3.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.09 Other | | 0.008246 | | | 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: 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 = 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 : 56332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56332 -455.49159 -455.49159 -296.63058 -57.514003 -106.27073 -726.10701 -455.49159 0 56374 -455.49609 -455.49609 29.548751 34.66381 29.095517 24.886926 -455.49609 0 Loop time of 0.079639 on 1 procs for 42 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 = -455.491592339 -455.496094135 -455.496094135 Force two-norm initial, final = 0.93028 0.0889028 Force max component initial, final = 0.894103 0.0426633 Final line search alpha, max atom move = 8.9414e-07 3.8147e-08 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052184 | 0.052184 | 0.052184 | 0.0 | 65.53 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 23.85 Comm | 0.0029099 | 0.0029099 | 0.0029099 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005487 | | | 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: 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 = 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 : 56374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56374 -455.56738 -455.56738 -229.05046 22.103471 -25.367822 -683.88702 -455.56738 0 56400 -455.57387 -455.57387 -45.075864 40.376329 -76.7427 -98.86122 -455.57387 0 56427 -455.57514 -455.57514 56.485406 30.265895 80.804577 58.385746 -455.57514 0 Loop time of 0.0906489 on 1 procs for 53 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 = -455.567381974 -455.575137941 -455.575137941 Force two-norm initial, final = 0.888539 0.135665 Force max component initial, final = 0.841902 0.0994532 Final line search alpha, max atom move = 3.51202e-06 3.49282e-07 Iterations, force evaluations = 53 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059838 | 0.059838 | 0.059838 | 0.0 | 66.01 Neigh | 0.021495 | 0.021495 | 0.021495 | 0.0 | 23.71 Comm | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 3.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.09 Other | | 0.005994 | | | 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 = 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 : 56427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56427 -455.6437 -455.6437 -204.57148 -31.849384 45.392176 -627.25725 -455.6437 0 56454 -455.64754 -455.64754 40.303436 49.476781 70.131741 1.3017872 -455.64754 0 Loop time of 0.0584691 on 1 procs for 27 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 = -455.643697557 -455.647542489 -455.647542489 Force two-norm initial, final = 0.798172 0.125022 Force max component initial, final = 0.771988 0.0862864 Final line search alpha, max atom move = 5.2069e-07 4.49285e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035784 | 0.035784 | 0.035784 | 0.0 | 61.20 Neigh | 0.016844 | 0.016844 | 0.016844 | 0.0 | 28.81 Comm | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.003625 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 56454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56454 -455.70364 -455.70364 -195.29536 -66.363645 61.064749 -580.58718 -455.70364 0 56495 -455.70931 -455.70931 -26.956937 -51.013199 -40.356671 10.499059 -455.70931 0 Loop time of 0.0772412 on 1 procs for 41 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 = -455.703637824 -455.709313081 -455.709313081 Force two-norm initial, final = 0.757872 0.089568 Force max component initial, final = 0.714417 0.0627508 Final line search alpha, max atom move = 1.88894e-06 1.18533e-07 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049331 | 0.049331 | 0.049331 | 0.0 | 63.87 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 25.65 Comm | 0.0028696 | 0.0028696 | 0.0028696 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 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 -455.75144 -455.75144 -220.87237 -208.24233 -10.718057 -443.65673 -455.75144 0 56500 -455.75199 -455.75199 -27.299631 349.87276 -512.21035 80.438697 -455.75199 0 56534 -455.75426 -455.75426 16.361732 16.167386 18.163184 14.754627 -455.75426 0 Loop time of 0.061327 on 1 procs for 39 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 = -455.751444443 -455.754261049 -455.754261049 Force two-norm initial, final = 0.621387 0.0513227 Force max component initial, final = 0.545842 0.0223391 Final line search alpha, max atom move = 3.41527e-06 7.62939e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041692 | 0.041692 | 0.041692 | 0.0 | 67.98 Neigh | 0.013477 | 0.013477 | 0.013477 | 0.0 | 21.98 Comm | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 3.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.10 Other | | 0.00397 | | | 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 = 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 : 56534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56534 -455.77709 -455.77709 -107.72985 -156.33867 92.379748 -259.23062 -455.77709 0 56546 -455.77789 -455.77789 11.108328 22.226202 -24.708328 35.807111 -455.77789 0 Loop time of 0.032944 on 1 procs for 12 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 = -455.777094288 -455.777890504 -455.777890504 Force two-norm initial, final = 0.402728 0.0725534 Force max component initial, final = 0.318886 0.0440538 Final line search alpha, max atom move = 1.86718e-06 8.22564e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02287 | 0.02287 | 0.02287 | 0.0 | 69.42 Neigh | 0.0065663 | 0.0065663 | 0.0065663 | 0.0 | 19.93 Comm | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002353 | | | 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: 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 = 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 : 56546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56546 -455.78012 -455.78012 -29.692288 -142.29819 92.478668 -39.257345 -455.78012 0 56571 -455.78123 -455.78123 31.380245 22.167334 27.988647 43.984755 -455.78123 0 Loop time of 0.051357 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 = -455.780118208 -455.78122831 -455.78122831 Force two-norm initial, final = 0.219507 0.0940571 Force max component initial, final = 0.17503 0.0541025 Final line search alpha, max atom move = 1.41017e-06 7.62939e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034022 | 0.034022 | 0.034022 | 0.0 | 66.25 Neigh | 0.011914 | 0.011914 | 0.011914 | 0.0 | 23.20 Comm | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.00352 | | | 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: 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 : 56571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56571 -455.76477 -455.76477 71.916443 -119.37086 177.16059 157.95959 -455.76477 0 56590 -455.76522 -455.76522 2.3499038 9.4173922 -19.055495 16.687815 -455.76522 0 Loop time of 0.0481291 on 1 procs for 19 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 = -455.764774258 -455.76521766 -455.76521766 Force two-norm initial, final = 0.331563 0.0506087 Force max component initial, final = 0.217903 0.0234336 Final line search alpha, max atom move = 3.82864e-06 8.97189e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031929 | 0.031929 | 0.031929 | 0.0 | 66.34 Neigh | 0.010971 | 0.010971 | 0.010971 | 0.0 | 22.79 Comm | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003437 | | | 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: 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 : 56590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56590 -455.73402 -455.73402 112.06065 -102.36617 148.65506 289.89305 -455.73402 0 56600 -455.73486 -455.73486 -19.383519 -8.4103535 -14.483197 -35.257007 -455.73486 0 56607 -455.73499 -455.73499 48.418349 30.4988 63.674675 51.081573 -455.73499 0 Loop time of 0.0379081 on 1 procs for 17 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 = -455.734018741 -455.734993508 -455.734993508 Force two-norm initial, final = 0.436245 0.110632 Force max component initial, final = 0.356576 0.078319 Final line search alpha, max atom move = 8.75656e-07 6.85805e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024519 | 0.024519 | 0.024519 | 0.0 | 64.68 Neigh | 0.0095782 | 0.0095782 | 0.0095782 | 0.0 | 25.27 Comm | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 3.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002366 | | | 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: 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 = 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 : 56607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56607 -455.69528 -455.69528 206.36662 -47.330291 232.46878 433.96137 -455.69528 0 56627 -455.69683 -455.69683 12.456405 -1.2938321 44.08745 -5.4244039 -455.69683 0 Loop time of 0.042495 on 1 procs for 20 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 = -455.695284675 -455.696828175 -455.696828175 Force two-norm initial, final = 0.625265 0.0640504 Force max component initial, final = 0.533808 0.0542345 Final line search alpha, max atom move = 1.74467e-06 9.46214e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029801 | 0.029801 | 0.029801 | 0.0 | 70.13 Neigh | 0.0081954 | 0.0081954 | 0.0081954 | 0.0 | 19.29 Comm | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002996 | | | 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: 15600 ave 15600 max 15600 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 : 56627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56627 -455.65434 -455.65434 193.00305 -57.600434 204.68861 431.92099 -455.65434 0 56645 -455.65636 -455.65636 -32.093729 -51.340712 -11.547662 -33.392812 -455.65636 0 Loop time of 0.040664 on 1 procs for 18 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 = -455.654343711 -455.656358997 -455.656358997 Force two-norm initial, final = 0.614752 0.0870773 Force max component initial, final = 0.531366 0.0631839 Final line search alpha, max atom move = 1.68728e-06 1.06609e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02734 | 0.02734 | 0.02734 | 0.0 | 67.23 Neigh | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 22.51 Comm | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.00271 | | | 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: 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 = 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 : 56645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56645 -455.61577 -455.61577 145.77821 -102.13987 133.70864 405.76586 -455.61577 0 56663 -455.61796 -455.61796 -45.659236 -59.077496 -18.83795 -59.062263 -455.61796 0 Loop time of 0.0352669 on 1 procs for 18 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 = -455.615772019 -455.617956396 -455.617956396 Force two-norm initial, final = 0.565768 0.116659 Force max component initial, final = 0.499263 0.0727145 Final line search alpha, max atom move = 1.04048e-06 7.56582e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024575 | 0.024575 | 0.024575 | 0.0 | 69.68 Neigh | 0.0072079 | 0.0072079 | 0.0072079 | 0.0 | 20.44 Comm | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002262 | | | 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 = 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 : 56663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56663 -455.58273 -455.58273 110.46956 -110.47272 104.09227 337.78913 -455.58273 0 56700 -455.5852 -455.5852 -25.213728 -17.925193 -26.60197 -31.11402 -455.5852 0 56707 -455.58531 -455.58531 12.202051 14.47714 4.7637177 17.365297 -455.58531 0 Loop time of 0.081882 on 1 procs for 44 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 = -455.582734938 -455.585309909 -455.585309909 Force two-norm initial, final = 0.482428 0.03778 Force max component initial, final = 0.415678 0.0213663 Final line search alpha, max atom move = 6.47653e-06 1.38379e-07 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049288 | 0.049288 | 0.049288 | 0.0 | 60.19 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 29.75 Comm | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 3.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.00502 | | | 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: 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 = 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 : 56707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56707 -455.55861 -455.55861 136.62434 -27.646313 100.47378 337.04554 -455.55861 0 56755 -455.5599 -455.5599 31.166588 34.048337 33.636114 25.815314 -455.5599 0 Loop time of 0.0710959 on 1 procs for 48 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 = -455.558608227 -455.559900038 -455.559900038 Force two-norm initial, final = 0.443565 0.0687921 Force max component initial, final = 0.414798 0.0419114 Final line search alpha, max atom move = 1.82036e-06 7.62939e-08 Iterations, force evaluations = 48 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049003 | 0.049003 | 0.049003 | 0.0 | 68.93 Neigh | 0.015048 | 0.015048 | 0.015048 | 0.0 | 21.17 Comm | 0.0024242 | 0.0024242 | 0.0024242 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.08 Other | | 0.004561 | | | 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: 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 = 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 : 56755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56755 -455.54258 -455.54258 119.60441 6.4784844 99.185427 253.14933 -455.54258 0 56781 -455.54304 -455.54304 21.42994 21.437071 22.521288 20.331461 -455.54304 0 Loop time of 0.044157 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 = -455.542576609 -455.543041153 -455.543041153 Force two-norm initial, final = 0.34212 0.0508005 Force max component initial, final = 0.311573 0.0277212 Final line search alpha, max atom move = 2.92702e-06 8.11405e-08 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031376 | 0.031376 | 0.031376 | 0.0 | 71.06 Neigh | 0.0081613 | 0.0081613 | 0.0081613 | 0.0 | 18.48 Comm | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003056 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56781 -455.53577 -455.53577 72.550654 14.213711 55.606824 147.83143 -455.53577 0 56800 -455.53594 -455.53594 15.413623 12.896506 13.852285 19.492079 -455.53594 0 56801 -455.53594 -455.53594 15.413623 12.896506 13.852285 19.492079 -455.53594 0 Loop time of 0.0447149 on 1 procs for 20 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 = -455.535769833 -455.535941036 -455.535941036 Force two-norm initial, final = 0.19745 0.0379772 Force max component initial, final = 0.181963 0.0239912 Final line search alpha, max atom move = 6.36015e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029839 | 0.029839 | 0.029839 | 0.0 | 66.73 Neigh | 0.010015 | 0.010015 | 0.010015 | 0.0 | 22.40 Comm | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003187 | | | 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: 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 = 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 : 56801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56801 -455.5388 -455.5388 28.216776 27.782536 13.406347 43.461444 -455.5388 0 56802 -455.5388 -455.5388 28.216776 27.782536 13.406347 43.461444 -455.5388 0 Loop time of 0.0130429 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 = -455.538802554 -455.538802554 -455.538802554 Force two-norm initial, final = 0.0682536 0.0682536 Force max component initial, final = 0.0534978 0.0534978 Final line search alpha, max atom move = 1.42611e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010951 | 0.010951 | 0.010951 | 0.0 | 83.96 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 5.61 Comm | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.11 Other | | 0.000973 | | | 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: 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 : 56802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56802 -455.55145 -455.55145 2.7827747 62.684029 -19.838513 -34.497192 -455.55145 0 56812 -455.55153 -455.55153 12.654414 2.6613845 18.050089 17.251767 -455.55153 0 Loop time of 0.0347221 on 1 procs for 10 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 = -455.551448955 -455.551528479 -455.551528479 Force two-norm initial, final = 0.0979329 0.0339629 Force max component initial, final = 0.0771594 0.0222191 Final line search alpha, max atom move = 7.62939e-06 1.69518e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026403 | 0.026403 | 0.026403 | 0.0 | 76.04 Neigh | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 12.21 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Other | | 0.00291 | | | 8.38 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: 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 : 56812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56812 -455.57297 -455.57297 -50.445201 51.270779 -44.648919 -157.95746 -455.57297 0 56826 -455.57323 -455.57323 1.1319132 5.3692036 -9.7761449 7.802681 -455.57323 0 Loop time of 0.0290668 on 1 procs for 14 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 = -455.572968272 -455.573230737 -455.573230737 Force two-norm initial, final = 0.220408 0.0253639 Force max component initial, final = 0.194432 0.0120331 Final line search alpha, max atom move = 1.37612e-05 1.6559e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023318 | 0.023318 | 0.023318 | 0.0 | 80.22 Neigh | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 8.78 Comm | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.00225 | | | 7.74 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 = 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 : 56826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56826 -455.6018 -455.6018 -96.794594 58.097529 -97.159597 -251.32171 -455.6018 0 56838 -455.60249 -455.60249 30.493586 23.067335 43.387312 25.026111 -455.60249 0 Loop time of 0.02879 on 1 procs for 12 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 = -455.601801913 -455.60249489 -455.60249489 Force two-norm initial, final = 0.353536 0.074899 Force max component initial, final = 0.309342 0.0534022 Final line search alpha, max atom move = 1.35216e-06 7.22086e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022764 | 0.022764 | 0.022764 | 0.0 | 79.07 Neigh | 0.0028403 | 0.0028403 | 0.0028403 | 0.0 | 9.87 Comm | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.00223 | | | 7.75 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: 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 : 56838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56838 -455.63626 -455.63626 -97.352425 71.664992 -64.828578 -298.89369 -455.63626 0 56853 -455.6374 -455.6374 25.200454 7.567948 12.299409 55.734004 -455.6374 0 Loop time of 0.0410399 on 1 procs for 15 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 = -455.636260789 -455.63740067 -455.63740067 Force two-norm initial, final = 0.406231 0.0853061 Force max component initial, final = 0.367864 0.0686072 Final line search alpha, max atom move = 1.11204e-06 7.62939e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029485 | 0.029485 | 0.029485 | 0.0 | 71.84 Neigh | 0.0069561 | 0.0069561 | 0.0069561 | 0.0 | 16.95 Comm | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.11 Other | | 0.003082 | | | 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: 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 : 56853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56853 -455.6739 -455.6739 -122.3943 49.178481 -112.33289 -304.02849 -455.6739 0 56876 -455.67602 -455.67602 15.690579 10.851862 24.316961 11.902914 -455.67602 0 Loop time of 0.04527 on 1 procs for 23 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 = -455.673897961 -455.676015417 -455.676015417 Force two-norm initial, final = 0.430036 0.0634567 Force max component initial, final = 0.37415 0.0299237 Final line search alpha, max atom move = 2.54961e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034029 | 0.034029 | 0.034029 | 0.0 | 75.17 Neigh | 0.0062039 | 0.0062039 | 0.0062039 | 0.0 | 13.70 Comm | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003395 | | | 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: 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 = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56876 -455.71365 -455.71365 -137.34318 58.418866 -116.9759 -353.4725 -455.71365 0 56900 -455.71514 -455.71514 34.72323 3.6046649 16.332989 84.232035 -455.71514 0 56901 -455.71514 -455.71514 34.72323 3.6046649 16.332989 84.232035 -455.71514 0 Loop time of 0.0464399 on 1 procs for 25 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 = -455.713648066 -455.715143613 -455.715143613 Force two-norm initial, final = 0.474205 0.10875 Force max component initial, final = 0.43495 0.103669 Final line search alpha, max atom move = 1.01248e-06 1.04962e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033934 | 0.033934 | 0.033934 | 0.0 | 73.07 Neigh | 0.0074642 | 0.0074642 | 0.0074642 | 0.0 | 16.07 Comm | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 3.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.003441 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56901 -455.74866 -455.74866 -96.813587 72.706938 -130.99476 -232.15294 -455.74866 0 56922 -455.74989 -455.74989 27.716687 21.261157 22.503178 39.385726 -455.74989 0 Loop time of 0.0330911 on 1 procs for 21 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 = -455.748661669 -455.749893379 -455.749893379 Force two-norm initial, final = 0.358301 0.0748617 Force max component initial, final = 0.285632 0.0484631 Final line search alpha, max atom move = 1.54359e-06 7.48073e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02475 | 0.02475 | 0.02475 | 0.0 | 74.79 Neigh | 0.0049253 | 0.0049253 | 0.0049253 | 0.0 | 14.88 Comm | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.12 Other | | 0.002301 | | | 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: 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 = 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 : 56922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56922 -455.77416 -455.77416 -59.82029 122.82544 -121.89856 -180.38775 -455.77416 0 56942 -455.77523 -455.77523 51.122811 72.578912 74.383913 6.4056067 -455.77523 0 Loop time of 0.035449 on 1 procs for 20 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 = -455.774161588 -455.775228464 -455.775228464 Force two-norm initial, final = 0.324341 0.134402 Force max component initial, final = 0.221923 0.0915214 Final line search alpha, max atom move = 6.18001e-07 5.65603e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024416 | 0.024416 | 0.024416 | 0.0 | 68.88 Neigh | 0.0073912 | 0.0073912 | 0.0073912 | 0.0 | 20.85 Comm | 0.0012729 | 0.0012729 | 0.0012729 | 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 | | 0.002336 | | | 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 = 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 : 56942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56942 -455.7849 -455.7849 25.686895 207.07081 -55.752495 -74.257635 -455.7849 0 56954 -455.78507 -455.78507 18.357144 17.948314 12.954718 24.1684 -455.78507 0 Loop time of 0.028019 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 = -455.784899506 -455.785072499 -455.785072499 Force two-norm initial, final = 0.283394 0.0460201 Force max component initial, final = 0.254731 0.0297348 Final line search alpha, max atom move = 3.57946e-06 1.06434e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019135 | 0.019135 | 0.019135 | 0.0 | 68.29 Neigh | 0.0060441 | 0.0060441 | 0.0060441 | 0.0 | 21.57 Comm | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001794 | | | 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: 15600 ave 15600 max 15600 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 : 56954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56954 -455.77519 -455.77519 68.383334 171.22768 -86.213946 120.13626 -455.77519 0 56971 -455.77539 -455.77539 43.464192 42.344135 33.167287 54.881153 -455.77539 0 Loop time of 0.0316231 on 1 procs for 17 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 = -455.775187544 -455.775386826 -455.775386826 Force two-norm initial, final = 0.281424 0.0961666 Force max component initial, final = 0.210638 0.0675108 Final line search alpha, max atom move = 1.1301e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022651 | 0.022651 | 0.022651 | 0.0 | 71.63 Neigh | 0.0056925 | 0.0056925 | 0.0056925 | 0.0 | 18.00 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002148 | | | 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: 15600 ave 15600 max 15600 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 : 56971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56971 -455.74364 -455.74364 171.38209 196.64294 -26.676077 344.17941 -455.74364 0 56998 -455.7445 -455.7445 106.51013 128.37763 106.07298 85.079768 -455.7445 0 Loop time of 0.042176 on 1 procs for 27 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 = -455.743644948 -455.744497801 -455.744497801 Force two-norm initial, final = 0.500373 0.230325 Force max component initial, final = 0.423404 0.15793 Final line search alpha, max atom move = 1.91284e-07 3.02096e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029853 | 0.029853 | 0.029853 | 0.0 | 70.78 Neigh | 0.007966 | 0.007966 | 0.007966 | 0.0 | 18.89 Comm | 0.001461 | 0.001461 | 0.001461 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.002852 | | | 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 = 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 : 56998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56998 -455.6919 -455.6919 299.79362 257.1624 85.760011 556.45845 -455.6919 0 57000 -455.69202 -455.69202 -48.28106 -22.377081 -27.023087 -95.443012 -455.69202 0 57025 -455.69383 -455.69383 28.765132 35.20598 5.2867872 45.802629 -455.69383 0 Loop time of 0.0479059 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 = -455.691898618 -455.693831441 -455.693831441 Force two-norm initial, final = 0.778461 0.0753045 Force max component initial, final = 0.684578 0.0563415 Final line search alpha, max atom move = 1.21603e-06 6.85128e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03067 | 0.03067 | 0.03067 | 0.0 | 64.02 Neigh | 0.012222 | 0.012222 | 0.012222 | 0.0 | 25.51 Comm | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 3.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003196 | | | 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: 15600 ave 15600 max 15600 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 : 57025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57025 -455.62357 -455.62357 267.49202 115.78988 17.565598 669.12057 -455.62357 0 57061 -455.6275 -455.6275 53.57945 -15.267111 105.78596 70.219506 -455.6275 0 Loop time of 0.056366 on 1 procs for 36 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.623569643 -455.62750302 -455.62750302 Force two-norm initial, final = 0.867869 0.158963 Force max component initial, final = 0.823324 0.130214 Final line search alpha, max atom move = 2.92956e-07 3.8147e-08 Iterations, force evaluations = 36 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038856 | 0.038856 | 0.038856 | 0.0 | 68.94 Neigh | 0.011608 | 0.011608 | 0.011608 | 0.0 | 20.59 Comm | 0.002032 | 0.002032 | 0.002032 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.003817 | | | 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 = 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 : 57061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57061 -455.54551 -455.54551 315.86374 8.1449019 143.5345 795.91181 -455.54551 0 57100 -455.55112 -455.55112 25.297594 115.34031 -65.349235 25.901705 -455.55112 0 57111 -455.55121 -455.55121 13.211708 12.663736 12.421312 14.550076 -455.55121 0 Loop time of 0.0690949 on 1 procs for 50 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 = -455.545510602 -455.551212444 -455.551212444 Force two-norm initial, final = 1.02847 0.0372966 Force max component initial, final = 0.979484 0.0179007 Final line search alpha, max atom move = 8.52412e-06 1.52588e-07 Iterations, force evaluations = 50 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047476 | 0.047476 | 0.047476 | 0.0 | 68.71 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 20.68 Comm | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.10 Other | | 0.004713 | | | 6.82 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: 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 = 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 : 57111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57111 -455.46428 -455.46428 281.21298 -11.807096 67.133229 788.31281 -455.46428 0 57175 -455.47024 -455.47024 8.5406669 9.3849607 22.138585 -5.9015453 -455.47024 0 Loop time of 0.099335 on 1 procs for 64 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 = -455.464281467 -455.470244137 -455.470244137 Force two-norm initial, final = 1.00783 0.0413386 Force max component initial, final = 0.970345 0.0272573 Final line search alpha, max atom move = 5.74881e-06 1.56697e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064779 | 0.064779 | 0.064779 | 0.0 | 65.21 Neigh | 0.02343 | 0.02343 | 0.02343 | 0.0 | 23.59 Comm | 0.0037906 | 0.0037906 | 0.0037906 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.09 Other | | 0.007248 | | | 7.30 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 = 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 : 57175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57175 -455.38454 -455.38454 280.1725 -29.831909 90.461929 779.88747 -455.38454 0 57200 -455.38897 -455.38897 56.115311 63.100475 49.839394 55.406064 -455.38897 0 57256 -455.39009 -455.39009 24.31288 11.472479 31.410106 30.056054 -455.39009 0 Loop time of 0.113885 on 1 procs for 81 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 = -455.384538238 -455.390091831 -455.390091831 Force two-norm initial, final = 0.997858 0.0575458 Force max component initial, final = 0.960182 0.0386802 Final line search alpha, max atom move = 2.48336e-06 9.60568e-08 Iterations, force evaluations = 81 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075731 | 0.075731 | 0.075731 | 0.0 | 66.50 Neigh | 0.026169 | 0.026169 | 0.026169 | 0.0 | 22.98 Comm | 0.0041645 | 0.0041645 | 0.0041645 | 0.0 | 3.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.08 Other | | 0.007701 | | | 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: 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 = 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 : 57256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57256 -455.30986 -455.30986 300.60383 -9.3116059 108.47344 802.64967 -455.30986 0 57300 -455.3152 -455.3152 18.096553 43.138749 -21.016255 32.167165 -455.3152 0 57326 -455.31552 -455.31552 32.773702 34.240825 20.495473 43.584807 -455.31552 0 Loop time of 0.0982292 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 = -455.309859705 -455.315524293 -455.315524293 Force two-norm initial, final = 1.02839 0.0747954 Force max component initial, final = 0.988416 0.053659 Final line search alpha, max atom move = 1.65096e-06 8.85891e-08 Iterations, force evaluations = 70 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066263 | 0.066263 | 0.066263 | 0.0 | 67.46 Neigh | 0.021858 | 0.021858 | 0.021858 | 0.0 | 22.25 Comm | 0.0034454 | 0.0034454 | 0.0034454 | 0.0 | 3.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.08 Other | | 0.006565 | | | 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: 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 = 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 : 57326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57326 -455.33851 -455.33851 -61.382863 1.707188 19.385926 -205.2417 -455.33851 0 57335 -455.33895 -455.33895 8.8418308 14.745316 6.9049158 4.8752604 -455.33895 0 Loop time of 0.026876 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 = -455.338512693 -455.338951644 -455.338951644 Force two-norm initial, final = 0.266794 0.0360766 Force max component initial, final = 0.252804 0.0181606 Final line search alpha, max atom move = 8.40216e-06 1.52588e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020956 | 0.020956 | 0.020956 | 0.0 | 77.97 Neigh | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 11.14 Comm | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.002069 | | | 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: 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 = 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 : 57335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57335 -455.27122 -455.27122 268.10714 20.923906 85.876747 697.52077 -455.27122 0 57374 -455.27427 -455.27427 -0.30421407 -2.0038559 -2.3163838 3.4075974 -455.27427 0 Loop time of 0.080452 on 1 procs for 39 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 = -455.271221847 -455.274269982 -455.274269982 Force two-norm initial, final = 0.890562 0.0158517 Force max component initial, final = 0.859107 0.00419602 Final line search alpha, max atom move = 3.05176e-05 1.28052e-07 Iterations, force evaluations = 39 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049971 | 0.049971 | 0.049971 | 0.0 | 62.11 Neigh | 0.02202 | 0.02202 | 0.02202 | 0.0 | 27.37 Comm | 0.003042 | 0.003042 | 0.003042 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.07 Other | | 0.005358 | | | 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: 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 = 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 : 57374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57374 -455.21689 -455.21689 241.06621 15.661768 76.570654 630.9662 -455.21689 0 57400 -455.21998 -455.21998 -117.40999 -157.5143 14.369181 -209.08486 -455.21998 0 57432 -455.22091 -455.22091 12.678999 41.970465 -47.259614 43.326146 -455.22091 0 Loop time of 0.085964 on 1 procs for 58 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 = -455.216894219 -455.220906981 -455.220906981 Force two-norm initial, final = 0.80794 0.0976198 Force max component initial, final = 0.777311 0.0582307 Final line search alpha, max atom move = 1.3102e-06 7.62939e-08 Iterations, force evaluations = 58 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05688 | 0.05688 | 0.05688 | 0.0 | 66.17 Neigh | 0.020519 | 0.020519 | 0.020519 | 0.0 | 23.87 Comm | 0.003036 | 0.003036 | 0.003036 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.005442 | | | 6.33 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: 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 = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57432 -455.17648 -455.17648 215.24055 57.297546 22.948578 565.47553 -455.17648 0 57490 -455.17906 -455.17906 47.300157 22.254512 58.382863 61.263096 -455.17906 0 Loop time of 0.0870779 on 1 procs for 58 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 = -455.176481442 -455.179059937 -455.179059937 Force two-norm initial, final = 0.716815 0.10879 Force max component initial, final = 0.696785 0.0754761 Final line search alpha, max atom move = 6.58505e-07 4.97014e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057232 | 0.057232 | 0.057232 | 0.0 | 65.72 Neigh | 0.020806 | 0.020806 | 0.020806 | 0.0 | 23.89 Comm | 0.0032127 | 0.0032127 | 0.0032127 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.08 Other | | 0.005756 | | | 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: 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 = 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 : 57490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57490 -455.14619 -455.14619 206.95671 33.840229 116.5359 470.494 -455.14619 0 57500 -455.14722 -455.14722 12.515376 32.211032 17.741904 -12.406808 -455.14722 0 57512 -455.14751 -455.14751 27.26192 36.32511 45.217129 0.24352212 -455.14751 0 Loop time of 0.0437269 on 1 procs for 22 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 = -455.146190651 -455.147509903 -455.147509903 Force two-norm initial, final = 0.612453 0.0745392 Force max component initial, final = 0.579844 0.0557367 Final line search alpha, max atom move = 1.36883e-06 7.62939e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030463 | 0.030463 | 0.030463 | 0.0 | 69.67 Neigh | 0.0086672 | 0.0086672 | 0.0086672 | 0.0 | 19.82 Comm | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 3.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.002992 | | | 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: 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 : 57512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57512 -455.12531 -455.12531 141.39454 46.367407 87.027034 290.78918 -455.12531 0 57561 -455.12648 -455.12648 23.897243 22.931314 25.314755 23.44566 -455.12648 0 Loop time of 0.0784309 on 1 procs for 49 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 = -455.125305646 -455.126475411 -455.126475411 Force two-norm initial, final = 0.387418 0.0553699 Force max component initial, final = 0.358432 0.0312066 Final line search alpha, max atom move = 3.54008e-06 1.10474e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05199 | 0.05199 | 0.05199 | 0.0 | 66.29 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 23.10 Comm | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.08 Other | | 0.005417 | | | 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 = 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 : 57561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57561 -455.11451 -455.11451 89.957484 32.159836 48.893507 188.81911 -455.11451 0 57597 -455.11485 -455.11485 17.242471 19.005657 16.645608 16.076147 -455.11485 0 Loop time of 0.0623121 on 1 procs for 36 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 = -455.114509857 -455.114849765 -455.114849765 Force two-norm initial, final = 0.250594 0.041337 Force max component initial, final = 0.232768 0.0234317 Final line search alpha, max atom move = 4.33124e-06 1.01488e-07 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041092 | 0.041092 | 0.041092 | 0.0 | 65.95 Neigh | 0.014573 | 0.014573 | 0.014573 | 0.0 | 23.39 Comm | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.004276 | | | 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: 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 = 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 : 57597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57597 -455.11249 -455.11249 32.867317 25.23061 21.152949 52.218393 -455.11249 0 57598 -455.11249 -455.11249 32.867317 25.23061 21.152949 52.218393 -455.11249 0 Loop time of 0.0129659 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 = -455.112489389 -455.112489389 -455.112489389 Force two-norm initial, final = 0.0780058 0.0780058 Force max component initial, final = 0.0643771 0.0643771 Final line search alpha, max atom move = 1.18511e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010902 | 0.010902 | 0.010902 | 0.0 | 84.09 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 5.45 Comm | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.0009682 | | | 7.47 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57598 -455.11941 -455.11941 -1.9851755 27.126507 6.1380957 -39.220129 -455.11941 0 57600 -455.11942 -455.11942 -22.573694 -28.789429 -26.586974 -12.34468 -455.11942 0 57606 -455.11946 -455.11946 3.1735206 16.41198 -17.71476 10.823342 -455.11946 0 Loop time of 0.0256391 on 1 procs for 8 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 = -455.119412831 -455.119463369 -455.119463369 Force two-norm initial, final = 0.0658156 0.0346399 Force max component initial, final = 0.0483523 0.0218387 Final line search alpha, max atom move = 6.98705e-06 1.52588e-07 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021269 | 0.021269 | 0.021269 | 0.0 | 82.96 Neigh | 0.001461 | 0.001461 | 0.001461 | 0.0 | 5.70 Comm | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 2.96 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.12 Other | | 0.002105 | | | 8.21 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57606 -455.13538 -455.13538 -79.729783 14.392494 -51.330912 -202.25093 -455.13538 0 57618 -455.13565 -455.13565 64.883422 46.61686 66.834187 81.199217 -455.13565 0 Loop time of 0.0289021 on 1 procs for 12 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 = -455.135378344 -455.135648969 -455.135648969 Force two-norm initial, final = 0.265491 0.144263 Force max component initial, final = 0.249341 0.100112 Final line search alpha, max atom move = 4.24177e-07 4.2465e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020823 | 0.020823 | 0.020823 | 0.0 | 72.05 Neigh | 0.0050097 | 0.0050097 | 0.0050097 | 0.0 | 17.33 Comm | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002003 | | | 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57618 -455.16016 -455.16016 -60.690523 41.689177 16.94526 -240.70601 -455.16016 0 57627 -455.16111 -455.16111 16.297715 5.9291639 -1.0896457 44.053626 -455.16111 0 Loop time of 0.026299 on 1 procs for 9 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.160157431 -455.161112722 -455.161112722 Force two-norm initial, final = 0.323294 0.0710147 Force max component initial, final = 0.296717 0.0543122 Final line search alpha, max atom move = 1.80761e-06 9.81752e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018072 | 0.018072 | 0.018072 | 0.0 | 68.72 Neigh | 0.0056388 | 0.0056388 | 0.0056388 | 0.0 | 21.44 Comm | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.00162 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 57627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57627 -455.19425 -455.19425 -148.40378 -4.4304856 -64.736878 -376.04396 -455.19425 0 57657 -455.19676 -455.19676 8.0789837 5.0599632 12.501321 6.6756667 -455.19676 0 Loop time of 0.0590732 on 1 procs for 30 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 = -455.194250479 -455.196762968 -455.196762968 Force two-norm initial, final = 0.494594 0.0474757 Force max component initial, final = 0.463507 0.0154067 Final line search alpha, max atom move = 4.95201e-06 7.62939e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041073 | 0.041073 | 0.041073 | 0.0 | 69.53 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 19.75 Comm | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004183 | | | 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: 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 = 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 : 57657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57657 -455.24027 -455.24027 -198.68642 -15.742689 -63.525138 -516.79144 -455.24027 0 57686 -455.24294 -455.24294 25.650243 19.221062 20.659764 37.069902 -455.24294 0 Loop time of 0.056674 on 1 procs for 29 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 = -455.240266212 -455.242944225 -455.242944225 Force two-norm initial, final = 0.657286 0.0761119 Force max component initial, final = 0.636877 0.0456896 Final line search alpha, max atom move = 1.83092e-06 8.36538e-08 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038632 | 0.038632 | 0.038632 | 0.0 | 68.17 Neigh | 0.011945 | 0.011945 | 0.011945 | 0.0 | 21.08 Comm | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.09 Other | | 0.003896 | | | 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: 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 = 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 : 57686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57686 -455.29712 -455.29712 -213.95067 -6.0974289 -60.699196 -575.05539 -455.29712 0 57700 -455.29917 -455.29917 -49.749022 16.627481 -31.711371 -134.16318 -455.29917 0 57799 -455.301 -455.301 -9.836134 -4.8377961 -17.334551 -7.3360552 -455.301 0 Loop time of 0.15673 on 1 procs for 113 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 = -455.297117272 -455.301004339 -455.301004339 Force two-norm initial, final = 0.730165 0.0252526 Force max component initial, final = 0.708524 0.0213525 Final line search alpha, max atom move = 1.35033e-05 2.88329e-07 Iterations, force evaluations = 113 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10145 | 0.10145 | 0.10145 | 0.0 | 64.73 Neigh | 0.039472 | 0.039472 | 0.039472 | 0.0 | 25.18 Comm | 0.0057812 | 0.0057812 | 0.0057812 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.08 Other | | 0.009885 | | | 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: 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 = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57799 -455.36405 -455.36405 -264.08221 -17.690305 -97.539414 -677.0169 -455.36405 0 57800 -455.3642 -455.3642 228.28456 399.97303 338.42586 -53.545192 -455.3642 0 57878 -455.36838 -455.36838 16.8794 16.782524 13.239075 20.6166 -455.36838 0 Loop time of 0.128492 on 1 procs for 79 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 = -455.364048155 -455.368377675 -455.368377675 Force two-norm initial, final = 0.868818 0.0380761 Force max component initial, final = 0.833981 0.025402 Final line search alpha, max atom move = 7.19687e-06 1.82815e-07 Iterations, force evaluations = 79 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085598 | 0.085598 | 0.085598 | 0.0 | 66.62 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 22.43 Comm | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 3.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.09 Other | | 0.00929 | | | 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: 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 = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57878 -455.43811 -455.43811 -237.33101 29.725412 -61.098749 -680.6197 -455.43811 0 57900 -455.44173 -455.44173 20.088926 -112.3972 150.2399 22.42408 -455.44173 0 57907 -455.44213 -455.44213 21.298082 38.023758 -6.6817099 32.552198 -455.44213 0 Loop time of 0.047586 on 1 procs for 29 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 = -455.438114458 -455.442125672 -455.442125672 Force two-norm initial, final = 0.870427 0.0699853 Force max component initial, final = 0.838204 0.0468058 Final line search alpha, max atom move = 1.63001e-06 7.62939e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035107 | 0.035107 | 0.035107 | 0.0 | 73.78 Neigh | 0.0075452 | 0.0075452 | 0.0075452 | 0.0 | 15.86 Comm | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 3.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003322 | | | 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: 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 : 57907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57907 -455.51306 -455.51306 -226.69566 56.142256 -71.99639 -664.23286 -455.51306 0 57976 -455.51944 -455.51944 15.088607 25.718937 19.867191 -0.32030523 -455.51944 0 Loop time of 0.096941 on 1 procs for 69 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.513062849 -455.519443744 -455.519443744 Force two-norm initial, final = 0.854526 0.045741 Force max component initial, final = 0.817838 0.0316499 Final line search alpha, max atom move = 5.0236e-06 1.58997e-07 Iterations, force evaluations = 69 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063709 | 0.063709 | 0.063709 | 0.0 | 65.72 Neigh | 0.023393 | 0.023393 | 0.023393 | 0.0 | 24.13 Comm | 0.0036175 | 0.0036175 | 0.0036175 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.09 Other | | 0.006139 | | | 6.33 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: 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 = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57976 -455.58845 -455.58845 -232.04101 16.835925 -33.742084 -679.21688 -455.58845 0 57995 -455.59252 -455.59252 -27.220049 -28.202208 -33.238375 -20.219563 -455.59252 0 Loop time of 0.036577 on 1 procs for 19 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 = -455.588446352 -455.592520989 -455.592520989 Force two-norm initial, final = 0.866894 0.0836995 Force max component initial, final = 0.836105 0.0409056 Final line search alpha, max atom move = 1.2729e-06 5.20689e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027472 | 0.027472 | 0.027472 | 0.0 | 75.11 Neigh | 0.0052495 | 0.0052495 | 0.0052495 | 0.0 | 14.35 Comm | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002599 | | | 7.11 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: 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 : 57995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57995 -455.65397 -455.65397 -263.3976 -85.349649 -68.090895 -636.75225 -455.65397 0 58000 -455.65535 -455.65535 -288.97039 -706.25499 -699.86869 539.21252 -455.65535 0 58034 -455.65917 -455.65917 60.726108 63.685192 56.022567 62.470566 -455.65917 0 Loop time of 0.060627 on 1 procs for 39 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 = -455.653970662 -455.659174546 -455.659174546 Force two-norm initial, final = 0.815768 0.14884 Force max component initial, final = 0.783691 0.0783495 Final line search alpha, max atom move = 4.86882e-07 3.8147e-08 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041389 | 0.041389 | 0.041389 | 0.0 | 68.27 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 21.72 Comm | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.00385 | | | 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: 15624 ave 15624 max 15624 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 : 58034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58034 -455.70753 -455.70753 -145.35366 -40.867604 48.180406 -443.37378 -455.70753 0 58100 -455.71441 -455.71441 -187.3112 -241.19009 -19.899633 -300.84388 -455.71441 0 58119 -455.71484 -455.71484 40.99031 49.732385 76.945166 -3.7066222 -455.71484 0 Loop time of 0.127615 on 1 procs for 85 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 = -455.707529686 -455.714835042 -455.714835042 Force two-norm initial, final = 0.595442 0.116592 Force max component initial, final = 0.545561 0.09466 Final line search alpha, max atom move = 5.46907e-07 5.17703e-08 Iterations, force evaluations = 85 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081307 | 0.081307 | 0.081307 | 0.0 | 63.71 Neigh | 0.033415 | 0.033415 | 0.033415 | 0.0 | 26.18 Comm | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 3.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.09 Other | | 0.008035 | | | 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 = 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 : 58119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58119 -455.74886 -455.74886 -118.00403 -88.065311 110.38056 -376.32734 -455.74886 0 58144 -455.75009 -455.75009 45.059644 38.132054 22.997401 74.049478 -455.75009 0 Loop time of 0.0475481 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 = -455.748857541 -455.750092449 -455.750092449 Force two-norm initial, final = 0.505658 0.112869 Force max component initial, final = 0.462986 0.0911241 Final line search alpha, max atom move = 5.08381e-07 4.63258e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034446 | 0.034446 | 0.034446 | 0.0 | 72.44 Neigh | 0.008146 | 0.008146 | 0.008146 | 0.0 | 17.13 Comm | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.00336 | | | 7.07 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 = 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 : 58144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58144 -455.76403 -455.76403 -38.646829 -108.38412 102.92652 -110.48289 -455.76403 0 58155 -455.76431 -455.76431 21.016774 31.685472 -8.0180948 39.382944 -455.76431 0 Loop time of 0.0250149 on 1 procs for 11 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 = -455.76402957 -455.764309307 -455.764309307 Force two-norm initial, final = 0.233133 0.0780963 Force max component initial, final = 0.135909 0.0484499 Final line search alpha, max atom move = 1.54369e-06 7.47919e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019592 | 0.019592 | 0.019592 | 0.0 | 78.32 Neigh | 0.0029638 | 0.0029638 | 0.0029638 | 0.0 | 11.85 Comm | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001682 | | | 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: 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 : 58155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58155 -455.7575 -455.7575 19.033064 -108.12331 112.91412 52.308375 -455.7575 0 58170 -455.75777 -455.75777 14.536364 17.308401 11.356587 14.944104 -455.75777 0 Loop time of 0.0362022 on 1 procs for 15 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 = -455.757501192 -455.757767626 -455.757767626 Force two-norm initial, final = 0.210679 0.0453177 Force max component initial, final = 0.138894 0.021295 Final line search alpha, max atom move = 3.58272e-06 7.62939e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026414 | 0.026414 | 0.026414 | 0.0 | 72.96 Neigh | 0.0060921 | 0.0060921 | 0.0060921 | 0.0 | 16.83 Comm | 0.001199 | 0.001199 | 0.001199 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.00246 | | | 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 = 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 : 58170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58170 -455.73326 -455.73326 84.888189 -105.70864 157.34585 203.02736 -455.73326 0 58194 -455.73379 -455.73379 60.748127 89.026274 28.017427 65.200681 -455.73379 0 Loop time of 0.0425541 on 1 procs for 24 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 = -455.733255748 -455.733787294 -455.733787294 Force two-norm initial, final = 0.347301 0.143179 Force max component initial, final = 0.249742 0.109546 Final line search alpha, max atom move = 4.64928e-07 5.0931e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030049 | 0.030049 | 0.030049 | 0.0 | 70.61 Neigh | 0.0081072 | 0.0081072 | 0.0081072 | 0.0 | 19.05 Comm | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.002897 | | | 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: 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 = 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 : 58194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58194 -455.69648 -455.69648 188.96807 -9.1946822 184.1503 391.94859 -455.69648 0 58200 -455.69692 -455.69692 -491.05249 -435.61084 -771.52592 -266.02072 -455.69692 0 58213 -455.69728 -455.69728 23.860418 28.165828 30.009239 13.406187 -455.69728 0 Loop time of 0.0407891 on 1 procs for 19 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 = -455.69648388 -455.697281433 -455.697281433 Force two-norm initial, final = 0.541881 0.0573049 Force max component initial, final = 0.482142 0.0369167 Final line search alpha, max atom move = 3.46077e-06 1.2776e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027266 | 0.027266 | 0.027266 | 0.0 | 66.85 Neigh | 0.0093451 | 0.0093451 | 0.0093451 | 0.0 | 22.91 Comm | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002671 | | | 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 = 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 : 58213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58213 -455.65284 -455.65284 191.86896 -41.551942 183.85116 433.30766 -455.65284 0 58281 -455.65468 -455.65468 15.523976 1.4312349 36.706922 8.4337701 -455.65468 0 Loop time of 0.146017 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 = energy tolerance Energy initial, next-to-last, final = -455.652839862 -455.65468135 -455.65468135 Force two-norm initial, final = 0.598972 0.0497007 Force max component initial, final = 0.533077 0.0451628 Final line search alpha, max atom move = 0.0276777 0.00125 Iterations, force evaluations = 68 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11606 | 0.11606 | 0.11606 | 0.0 | 79.49 Neigh | 0.012735 | 0.012735 | 0.012735 | 0.0 | 8.72 Comm | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.11 Other | | 0.01248 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 58281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58281 -455.60948 -455.60948 196.96853 -48.324457 176.32735 462.9027 -455.60948 0 58297 -455.61102 -455.61102 39.668364 44.243364 38.645315 36.116413 -455.61102 0 Loop time of 0.0326838 on 1 procs for 16 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 = -455.609475133 -455.611022426 -455.611022426 Force two-norm initial, final = 0.630787 0.0885439 Force max component initial, final = 0.569557 0.0544568 Final line search alpha, max atom move = 1.08852e-06 5.92773e-08 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023741 | 0.023741 | 0.023741 | 0.0 | 72.64 Neigh | 0.0055184 | 0.0055184 | 0.0055184 | 0.0 | 16.88 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002322 | | | 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58297 -455.56857 -455.56857 213.40605 -3.0423349 161.07435 482.18615 -455.56857 0 58300 -455.5687 -455.5687 103.40393 110.88419 115.95648 83.371114 -455.5687 0 58344 -455.57095 -455.57095 -2.2164382 4.538547 -18.542077 7.3542149 -455.57095 0 Loop time of 0.0888689 on 1 procs for 47 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 = -455.568569526 -455.570948328 -455.570948328 Force two-norm initial, final = 0.644138 0.0354524 Force max component initial, final = 0.59335 0.0228199 Final line search alpha, max atom move = 7.33042e-06 1.67279e-07 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055115 | 0.055115 | 0.055115 | 0.0 | 62.02 Neigh | 0.024611 | 0.024611 | 0.024611 | 0.0 | 27.69 Comm | 0.0033474 | 0.0033474 | 0.0033474 | 0.0 | 3.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.005706 | | | 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 = 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 : 58344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58344 -455.53512 -455.53512 146.59391 -42.155285 81.746737 400.19028 -455.53512 0 58400 -455.53692 -455.53692 -11.726865 41.344282 -32.178974 -44.345902 -455.53692 0 58407 -455.53693 -455.53693 12.342097 31.558328 -25.226793 30.694756 -455.53693 0 Loop time of 0.100838 on 1 procs for 63 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 = -455.535122182 -455.536934842 -455.536934842 Force two-norm initial, final = 0.523195 0.0642609 Force max component initial, final = 0.492526 0.0388501 Final line search alpha, max atom move = 2.03537e-06 7.90744e-08 Iterations, force evaluations = 63 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064071 | 0.064071 | 0.064071 | 0.0 | 63.54 Neigh | 0.026517 | 0.026517 | 0.026517 | 0.0 | 26.30 Comm | 0.0036893 | 0.0036893 | 0.0036893 | 0.0 | 3.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006457 | | | 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 = 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 : 58407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58407 -455.50989 -455.50989 128.01146 -8.8386479 50.442803 342.43024 -455.50989 0 58434 -455.51063 -455.51063 11.544943 3.1009018 15.748816 15.785111 -455.51063 0 Loop time of 0.0465651 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 = -455.509892384 -455.510634493 -455.510634493 Force two-norm initial, final = 0.437347 0.0322056 Force max component initial, final = 0.421485 0.0194264 Final line search alpha, max atom move = 6.78375e-06 1.31784e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034606 | 0.034606 | 0.034606 | 0.0 | 74.32 Neigh | 0.0069759 | 0.0069759 | 0.0069759 | 0.0 | 14.98 Comm | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003448 | | | 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: 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 = 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 : 58434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58434 -455.49328 -455.49328 91.792663 -23.942736 66.215981 233.10474 -455.49328 0 58458 -455.4936 -455.4936 10.985637 0.32113899 -4.0646642 36.700438 -455.4936 0 Loop time of 0.0408359 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 = -455.493275059 -455.493601667 -455.493601667 Force two-norm initial, final = 0.304639 0.0475417 Force max component initial, final = 0.286946 0.045174 Final line search alpha, max atom move = 5.56036e-06 2.51183e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02912 | 0.02912 | 0.02912 | 0.0 | 71.31 Neigh | 0.0075119 | 0.0075119 | 0.0075119 | 0.0 | 18.40 Comm | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002788 | | | 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: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 21 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 : 58458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58458 -455.48652 -455.48652 55.852803 -6.9115397 20.950447 153.5195 -455.48652 0 58500 -455.4868 -455.4868 -15.614929 -81.153771 46.820693 -12.511708 -455.4868 0 58513 -455.48684 -455.48684 9.1900557 10.531689 -16.514423 33.552902 -455.48684 0 Loop time of 0.0859568 on 1 procs for 55 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 = -455.486516547 -455.486843774 -455.486843774 Force two-norm initial, final = 0.19413 0.0490637 Force max component initial, final = 0.18899 0.0413036 Final line search alpha, max atom move = 4.39883e-06 1.81687e-07 Iterations, force evaluations = 55 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060428 | 0.060428 | 0.060428 | 0.0 | 70.30 Neigh | 0.016322 | 0.016322 | 0.016322 | 0.0 | 18.99 Comm | 0.0030348 | 0.0030348 | 0.0030348 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.10 Other | | 0.006067 | | | 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: 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 = 37 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 : 58513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58513 -455.49028 -455.49028 18.180019 26.115503 -17.301238 45.725794 -455.49028 0 58514 -455.49028 -455.49028 18.180019 26.115503 -17.301238 45.725794 -455.49028 0 Loop time of 0.013562 on 1 procs for 1 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 = -455.490282912 -455.490282912 -455.490282912 Force two-norm initial, final = 0.0695705 0.0695705 Force max component initial, final = 0.0562928 0.0562928 Final line search alpha, max atom move = 1.35531e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011381 | 0.011381 | 0.011381 | 0.0 | 83.92 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 5.23 Comm | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.001057 | | | 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: 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 : 58514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58514 -455.50377 -455.50377 -8.1717366 61.806157 -42.708663 -43.612704 -455.50377 0 58524 -455.50389 -455.50389 1.4985835 -2.837533 -1.5880238 8.9213074 -455.50389 0 Loop time of 0.019999 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.503772499 -455.503885456 -455.503885456 Force two-norm initial, final = 0.115333 0.0171995 Force max component initial, final = 0.0760892 0.0109833 Final line search alpha, max atom move = 3.01556e-05 3.31207e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016447 | 0.016447 | 0.016447 | 0.0 | 82.24 Neigh | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 7.28 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001456 | | | 7.28 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58524 -455.52649 -455.52649 -61.071524 45.955044 -50.587492 -178.58212 -455.52649 0 58548 -455.52684 -455.52684 13.325795 -2.9419293 19.777306 23.142007 -455.52684 0 Loop time of 0.036772 on 1 procs for 24 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 = -455.526487199 -455.526839094 -455.526839094 Force two-norm initial, final = 0.244285 0.0391904 Force max component initial, final = 0.219848 0.0284921 Final line search alpha, max atom move = 4.29807e-06 1.22461e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028869 | 0.028869 | 0.028869 | 0.0 | 78.51 Neigh | 0.0040691 | 0.0040691 | 0.0040691 | 0.0 | 11.07 Comm | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.00259 | | | 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58548 -455.55706 -455.55706 -84.385711 49.2243 -51.166716 -251.21472 -455.55706 0 58586 -455.55785 -455.55785 12.598693 1.9994506 21.626783 14.169847 -455.55785 0 Loop time of 0.065593 on 1 procs for 38 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 = -455.557055145 -455.557847439 -455.557847439 Force two-norm initial, final = 0.335481 0.0334649 Force max component initial, final = 0.309247 0.0266208 Final line search alpha, max atom move = 5.62871e-06 1.49841e-07 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046441 | 0.046441 | 0.046441 | 0.0 | 70.80 Neigh | 0.011914 | 0.011914 | 0.011914 | 0.0 | 18.16 Comm | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004883 | | | 7.44 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: 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 = 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 : 58586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58586 -455.59401 -455.59401 -116.84631 49.287263 -70.246418 -329.57977 -455.59401 0 58598 -455.59484 -455.59484 62.025717 43.916916 88.648662 53.511575 -455.59484 0 Loop time of 0.0303459 on 1 procs for 12 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 = -455.594014608 -455.594841251 -455.594841251 Force two-norm initial, final = 0.434841 0.144985 Force max component initial, final = 0.405683 0.109109 Final line search alpha, max atom move = 3.03028e-07 3.30632e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02269 | 0.02269 | 0.02269 | 0.0 | 74.77 Neigh | 0.0043745 | 0.0043745 | 0.0043745 | 0.0 | 14.42 Comm | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002229 | | | 7.35 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58598 -455.63383 -455.63383 -88.572688 81.645773 -19.930945 -327.43289 -455.63383 0 58600 -455.63396 -455.63396 -58.414006 -86.760743 -86.804179 -1.6770951 -455.63396 0 58627 -455.63639 -455.63639 54.57617 58.034561 17.161753 88.532197 -455.63639 0 Loop time of 0.0505531 on 1 procs for 29 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 = -455.633827699 -455.636388966 -455.636388966 Force two-norm initial, final = 0.44707 0.134987 Force max component initial, final = 0.402991 0.108983 Final line search alpha, max atom move = 4.91768e-07 5.35941e-08 Iterations, force evaluations = 29 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037308 | 0.037308 | 0.037308 | 0.0 | 73.80 Neigh | 0.0077906 | 0.0077906 | 0.0077906 | 0.0 | 15.41 Comm | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 3.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003688 | | | 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: 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 = 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 : 58627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58627 -455.67681 -455.67681 -103.28727 99.936195 -108.00708 -301.79091 -455.67681 0 58665 -455.67906 -455.67906 41.941904 50.285186 50.134515 25.406011 -455.67906 0 Loop time of 0.059381 on 1 procs for 38 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 = -455.676805531 -455.679055406 -455.679055406 Force two-norm initial, final = 0.440201 0.0952735 Force max component initial, final = 0.37139 0.0618635 Final line search alpha, max atom move = 8.09884e-07 5.01023e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041223 | 0.041223 | 0.041223 | 0.0 | 69.42 Neigh | 0.011953 | 0.011953 | 0.011953 | 0.0 | 20.13 Comm | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.10 Other | | 0.003945 | | | 6.64 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58665 -455.7169 -455.7169 -101.3657 112.7364 -86.320622 -330.51288 -455.7169 0 58678 -455.71805 -455.71805 22.954414 24.43561 4.5390346 39.888596 -455.71805 0 Loop time of 0.02668 on 1 procs for 13 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 = -455.716895049 -455.718053923 -455.718053923 Force two-norm initial, final = 0.460628 0.0714071 Force max component initial, final = 0.40669 0.0490923 Final line search alpha, max atom move = 1.50927e-06 7.40934e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021065 | 0.021065 | 0.021065 | 0.0 | 78.95 Neigh | 0.0028191 | 0.0028191 | 0.0028191 | 0.0 | 10.57 Comm | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001936 | | | 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: 15600 ave 15600 max 15600 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 : 58678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58678 -455.74754 -455.74754 -83.563296 112.56231 -132.03658 -231.21561 -455.74754 0 58700 -455.74908 -455.74908 -171.68049 -84.158351 -260.12492 -170.75821 -455.74908 0 58716 -455.74943 -455.74943 19.78351 13.560087 0.10395871 45.686485 -455.74943 0 Loop time of 0.0564981 on 1 procs for 38 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 = -455.747542036 -455.749428046 -455.749428046 Force two-norm initial, final = 0.370399 0.0684953 Force max component initial, final = 0.284482 0.0562184 Final line search alpha, max atom move = 1.91404e-06 1.07604e-07 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038565 | 0.038565 | 0.038565 | 0.0 | 68.26 Neigh | 0.011938 | 0.011938 | 0.011938 | 0.0 | 21.13 Comm | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 3.66 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 | | 0.003868 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 58716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58716 -455.76552 -455.76552 -33.449512 125.49326 -125.83788 -100.00391 -455.76552 0 58720 -455.76555 -455.76555 50.220721 87.386551 18.994798 44.280814 -455.76555 0 Loop time of 0.0244441 on 1 procs for 4 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 = -455.765518336 -455.765548057 -455.765548057 Force two-norm initial, final = 0.256764 0.134326 Force max component initial, final = 0.154816 0.107487 Final line search alpha, max atom move = 3.54897e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020826 | 0.020826 | 0.020826 | 0.0 | 85.20 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.97 Comm | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.002158 | | | 8.83 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: 15600 ave 15600 max 15600 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 : 58720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58720 -455.76302 -455.76302 66.546061 209.86762 -76.603722 66.374281 -455.76302 0 58732 -455.7633 -455.7633 45.755954 54.440676 41.484372 41.342814 -455.7633 0 Loop time of 0.0243878 on 1 procs for 12 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 = -455.763017361 -455.763298436 -455.763298436 Force two-norm initial, final = 0.290705 0.101493 Force max component initial, final = 0.258183 0.0669599 Final line search alpha, max atom move = 5.87048e-07 3.93087e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018866 | 0.018866 | 0.018866 | 0.0 | 77.36 Neigh | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 12.08 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.001763 | | | 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 = 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 : 58732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58732 -455.73929 -455.73929 139.27344 181.57364 -17.368697 253.61537 -455.73929 0 58766 -455.73991 -455.73991 33.002525 16.457589 27.333846 55.21614 -455.73991 0 Loop time of 0.0531461 on 1 procs for 34 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 = -455.73928686 -455.739907268 -455.739907268 Force two-norm initial, final = 0.393926 0.079458 Force max component initial, final = 0.312004 0.0679253 Final line search alpha, max atom move = 1.4919e-06 1.01338e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036105 | 0.036105 | 0.036105 | 0.0 | 67.94 Neigh | 0.011423 | 0.011423 | 0.011423 | 0.0 | 21.49 Comm | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003634 | | | 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: 15600 ave 15600 max 15600 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 : 58766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58766 -455.69475 -455.69475 196.19457 125.29065 9.3946718 453.89839 -455.69475 0 58793 -455.69619 -455.69619 28.560505 20.206335 17.607556 47.867623 -455.69619 0 Loop time of 0.0514939 on 1 procs for 27 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 = -455.694754114 -455.696189169 -455.696189169 Force two-norm initial, final = 0.596059 0.0702642 Force max component initial, final = 0.558436 0.0588823 Final line search alpha, max atom move = 1.64333e-06 9.67633e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032651 | 0.032651 | 0.032651 | 0.0 | 63.41 Neigh | 0.013482 | 0.013482 | 0.013482 | 0.0 | 26.18 Comm | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003365 | | | 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 = 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 : 58793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58793 -455.63284 -455.63284 241.71438 87.343393 33.127262 604.67248 -455.63284 0 58800 -455.63501 -455.63501 -256.24809 -512.20605 -507.0372 250.49898 -455.63501 0 58820 -455.63574 -455.63574 5.6948123 -12.19538 22.353424 6.9263932 -455.63574 0 Loop time of 0.049042 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 = linesearch alpha is zero Energy initial, next-to-last, final = -455.63283603 -455.635744793 -455.635744793 Force two-norm initial, final = 0.780454 0.0420624 Force max component initial, final = 0.744019 0.0275128 Final line search alpha, max atom move = 5.54608e-06 1.52588e-07 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033085 | 0.033085 | 0.033085 | 0.0 | 67.46 Neigh | 0.010885 | 0.010885 | 0.010885 | 0.0 | 22.20 Comm | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.003256 | | | 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 = 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 : 58820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58820 -455.55969 -455.55969 246.50945 2.5466487 62.827726 674.15397 -455.55969 0 58864 -455.56409 -455.56409 11.402883 7.7098537 9.3704437 17.128352 -455.56409 0 Loop time of 0.0783262 on 1 procs for 44 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 = -455.559688151 -455.564086603 -455.564086603 Force two-norm initial, final = 0.862214 0.0325097 Force max component initial, final = 0.82965 0.0210734 Final line search alpha, max atom move = 7.24079e-06 1.52588e-07 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050708 | 0.050708 | 0.050708 | 0.0 | 64.74 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 24.46 Comm | 0.0028827 | 0.0028827 | 0.0028827 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.09 Other | | 0.005505 | | | 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: 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 = 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 : 58864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58864 -455.48181 -455.48181 262.09773 -22.622155 65.310195 743.60514 -455.48181 0 58900 -455.48615 -455.48615 -0.67488693 -18.619771 10.012598 6.5825129 -455.48615 0 58946 -455.4868 -455.4868 4.2653845 18.346796 17.089764 -22.640406 -455.4868 0 Loop time of 0.117918 on 1 procs for 82 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 = -455.481810555 -455.486801637 -455.486801637 Force two-norm initial, final = 0.949051 0.0434723 Force max component initial, final = 0.915282 0.0278581 Final line search alpha, max atom move = 3.23216e-06 9.00418e-08 Iterations, force evaluations = 82 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075413 | 0.075413 | 0.075413 | 0.0 | 63.95 Neigh | 0.029777 | 0.029777 | 0.029777 | 0.0 | 25.25 Comm | 0.0045321 | 0.0045321 | 0.0045321 | 0.0 | 3.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.09 Other | | 0.008063 | | | 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: 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 = 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 : 58946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58946 -455.40367 -455.40367 262.68051 -26.690158 84.875758 729.85593 -455.40367 0 58996 -455.40873 -455.40873 1.7700798 -4.3040535 3.8341966 5.7800964 -455.40873 0 Loop time of 0.0799661 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 = -455.403671302 -455.40872766 -455.40872766 Force two-norm initial, final = 0.940465 0.023207 Force max component initial, final = 0.898537 0.00711408 Final line search alpha, max atom move = 1.52588e-05 1.08552e-07 Iterations, force evaluations = 50 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052223 | 0.052223 | 0.052223 | 0.0 | 65.31 Neigh | 0.01923 | 0.01923 | 0.01923 | 0.0 | 24.05 Comm | 0.0029881 | 0.0029881 | 0.0029881 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.10 Other | | 0.005443 | | | 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: 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 : 58996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58996 -455.33003 -455.33003 266.84546 -30.482056 79.293756 751.72469 -455.33003 0 59000 -455.33067 -455.33067 -172.87673 -348.37268 -438.43429 268.17679 -455.33067 0 59067 -455.33605 -455.33605 25.140294 7.0304075 35.141227 33.249246 -455.33605 0 Loop time of 0.105137 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 = -455.330026248 -455.336045263 -455.336045263 Force two-norm initial, final = 0.965041 0.063068 Force max component initial, final = 0.925656 0.0432828 Final line search alpha, max atom move = 2.76542e-06 1.19695e-07 Iterations, force evaluations = 71 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071039 | 0.071039 | 0.071039 | 0.0 | 67.57 Neigh | 0.022938 | 0.022938 | 0.022938 | 0.0 | 21.82 Comm | 0.0038335 | 0.0038335 | 0.0038335 | 0.0 | 3.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.09 Other | | 0.007206 | | | 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: 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59067 -455.36235 -455.36235 -76.984664 -28.215443 41.711579 -244.45013 -455.36235 0 59084 -455.36293 -455.36293 27.62217 6.1094285 27.63542 49.121661 -455.36293 0 Loop time of 0.0358121 on 1 procs for 17 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 = -455.362349362 -455.36293322 -455.36293322 Force two-norm initial, final = 0.319458 0.0746154 Force max component initial, final = 0.301077 0.0605081 Final line search alpha, max atom move = 1.59064e-06 9.62468e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025238 | 0.025238 | 0.025238 | 0.0 | 70.47 Neigh | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 19.26 Comm | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002446 | | | 6.83 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: 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 = 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 : 59084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59084 -455.296 -455.296 276.77394 5.496629 104.49141 720.33376 -455.296 0 59100 -455.29921 -455.29921 7.0452239 -1.2001747 -4.9946878 27.330534 -455.29921 0 59101 -455.29921 -455.29921 7.0452239 -1.2001747 -4.9946878 27.330534 -455.29921 0 Loop time of 0.042578 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 = -455.296000937 -455.299208105 -455.299208105 Force two-norm initial, final = 0.924175 0.0459036 Force max component initial, final = 0.887115 0.0336501 Final line search alpha, max atom move = 5.51531e-06 1.85591e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027778 | 0.027778 | 0.027778 | 0.0 | 65.24 Neigh | 0.010322 | 0.010322 | 0.010322 | 0.0 | 24.24 Comm | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 3.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002916 | | | 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 = 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 : 59101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59101 -455.24159 -455.24159 240.50898 8.8675751 71.792506 640.86686 -455.24159 0 59180 -455.24627 -455.24627 54.820369 69.688038 41.929365 52.843703 -455.24627 0 Loop time of 0.110576 on 1 procs for 79 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 = -455.241586527 -455.246271121 -455.246271121 Force two-norm initial, final = 0.823514 0.12006 Force max component initial, final = 0.789423 0.0858724 Final line search alpha, max atom move = 6.13892e-07 5.27164e-08 Iterations, force evaluations = 79 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070818 | 0.070818 | 0.070818 | 0.0 | 64.04 Neigh | 0.028487 | 0.028487 | 0.028487 | 0.0 | 25.76 Comm | 0.004065 | 0.004065 | 0.004065 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.08 Other | | 0.007115 | | | 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: 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 : 59180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59180 -455.20143 -455.20143 251.74478 79.753449 111.62844 563.85244 -455.20143 0 59200 -455.20336 -455.20336 -187.07282 -217.86409 -131.58102 -211.77336 -455.20336 0 59225 -455.20362 -455.20362 -9.4728705 -13.573051 -6.5156894 -8.329871 -455.20362 0 Loop time of 0.0841081 on 1 procs for 45 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.201426714 -455.203623481 -455.203623481 Force two-norm initial, final = 0.732384 0.0299878 Force max component initial, final = 0.694689 0.0167274 Final line search alpha, max atom move = 1.60087e-05 2.67784e-07 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051183 | 0.051183 | 0.051183 | 0.0 | 60.85 Neigh | 0.024268 | 0.024268 | 0.024268 | 0.0 | 28.85 Comm | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005389 | | | 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 = 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 : 59225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59225 -455.16982 -455.16982 147.66942 -6.139926 52.256515 396.89167 -455.16982 0 59296 -455.17209 -455.17209 28.475932 35.717503 -5.8232739 55.533566 -455.17209 0 Loop time of 0.104472 on 1 procs for 71 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 = -455.169820805 -455.172085409 -455.172085409 Force two-norm initial, final = 0.511591 0.084889 Force max component initial, final = 0.489092 0.068429 Final line search alpha, max atom move = 1.11494e-06 7.62939e-08 Iterations, force evaluations = 71 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069678 | 0.069678 | 0.069678 | 0.0 | 66.69 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 23.15 Comm | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006741 | | | 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: 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 = 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 : 59296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59296 -455.14942 -455.14942 141.05445 44.252525 37.723095 341.18772 -455.14942 0 59300 -455.14952 -455.14952 -71.111504 -167.23253 -160.10124 113.99926 -455.14952 0 59327 -455.15028 -455.15028 24.480507 5.7770108 35.042 32.62251 -455.15028 0 Loop time of 0.0483038 on 1 procs for 31 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 = -455.149416412 -455.150275869 -455.150275869 Force two-norm initial, final = 0.438184 0.0616457 Force max component initial, final = 0.420501 0.0431961 Final line search alpha, max atom move = 1.76622e-06 7.62939e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033411 | 0.033411 | 0.033411 | 0.0 | 69.17 Neigh | 0.0099483 | 0.0099483 | 0.0099483 | 0.0 | 20.60 Comm | 0.001714 | 0.001714 | 0.001714 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003172 | | | 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 = 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 : 59327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59327 -455.13807 -455.13807 89.507429 14.588291 60.17615 193.75785 -455.13807 0 59372 -455.13869 -455.13869 104.15421 103.83532 104.91249 103.71484 -455.13869 0 Loop time of 0.066412 on 1 procs for 45 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 = -455.138073478 -455.138690056 -455.138690056 Force two-norm initial, final = 0.257365 0.222884 Force max component initial, final = 0.238826 0.129318 Final line search alpha, max atom move = 1.5853e-07 2.05007e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043683 | 0.043683 | 0.043683 | 0.0 | 65.78 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 23.88 Comm | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.10 Other | | 0.004344 | | | 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: 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 = 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 : 59372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59372 -455.13673 -455.13673 117.91224 110.15437 109.4059 134.17645 -455.13673 0 59374 -455.13673 -455.13673 9.2138738 2.2090739 1.6178723 23.814675 -455.13673 0 Loop time of 0.019371 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 = -455.136732686 -455.136733171 -455.136733171 Force two-norm initial, final = 0.253295 0.0325206 Force max component initial, final = 0.16539 0.0293559 Final line search alpha, max atom move = 1.03957e-05 3.05176e-07 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015334 | 0.015334 | 0.015334 | 0.0 | 79.16 Neigh | 0.001791 | 0.001791 | 0.001791 | 0.0 | 9.25 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.00162 | | | 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59374 -455.1445 -455.1445 -27.721773 4.6350689 -14.709092 -73.091297 -455.1445 0 59386 -455.14457 -455.14457 44.561654 39.4683 35.211001 59.005662 -455.14457 0 Loop time of 0.030093 on 1 procs for 12 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 = -455.144499394 -455.144570231 -455.144570231 Force two-norm initial, final = 0.0966356 0.0988838 Force max component initial, final = 0.0901004 0.0727385 Final line search alpha, max atom move = 6.56729e-07 4.77695e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021963 | 0.021963 | 0.021963 | 0.0 | 72.98 Neigh | 0.00493 | 0.00493 | 0.00493 | 0.0 | 16.38 Comm | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002192 | | | 7.29 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: 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 : 59386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59386 -455.16168 -455.16168 -39.88322 39.044458 -0.3179958 -158.37612 -455.16168 0 59400 -455.16213 -455.16213 -125.74865 -63.298202 -196.73352 -117.21424 -455.16213 0 59420 -455.16222 -455.16222 6.4733638 15.691544 -5.9641668 9.6927141 -455.16222 0 Loop time of 0.0660532 on 1 procs for 34 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 = -455.161682665 -455.162223965 -455.162223965 Force two-norm initial, final = 0.212807 0.0265775 Force max component initial, final = 0.195221 0.0193402 Final line search alpha, max atom move = 1.01359e-05 1.9603e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041035 | 0.041035 | 0.041035 | 0.0 | 62.12 Neigh | 0.018062 | 0.018062 | 0.018062 | 0.0 | 27.34 Comm | 0.0025194 | 0.0025194 | 0.0025194 | 0.0 | 3.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.19 Other | | 0.004292 | | | 6.50 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: 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 = 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 : 59420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59420 -455.18856 -455.18856 -120.97509 13.043439 -58.538213 -317.43048 -455.18856 0 59500 -455.18957 -455.18957 -10.958671 -7.5008157 -14.672551 -10.702646 -455.18957 0 59600 -455.18958 -455.18958 0.38693017 0.32330166 0.9014297 -0.06394084 -455.18958 0 59700 -455.18958 -455.18958 0.093309144 -0.097326158 0.13347809 0.2437755 -455.18958 0 59800 -455.18958 -455.18958 -0.013000686 0.062312657 -0.053040554 -0.048274161 -455.18958 0 59900 -455.18958 -455.18958 -0.000291908 -0.00016734579 -0.00041614776 -0.00029223046 -455.18958 0 60000 -455.18958 -455.18958 5.4335739e-05 0.0001991114 4.4213017e-05 -8.0317203e-05 -455.18958 0 60100 -455.18958 -455.18958 8.0121422e-06 7.5544552e-06 8.9929431e-06 7.4890284e-06 -455.18958 0 60190 -455.18958 -455.18958 -4.3535022e-09 -1.2023616e-08 -5.6170948e-09 4.5802047e-09 -455.18958 0 Loop time of 0.699731 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.188556958 -455.189584959 -455.189584959 Force two-norm initial, final = 0.411776 4.10589e-11 Force max component initial, final = 0.391255 1.48168e-11 Final line search alpha, max atom move = 1 1.48168e-11 Iterations, force evaluations = 770 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58894 | 0.58894 | 0.58894 | 0.0 | 84.17 Neigh | 0.030829 | 0.030829 | 0.030829 | 0.0 | 4.41 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 3.01 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.05806 | | | 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: 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 = 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 : 60190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60190 -455.22528 -455.22528 -167.19256 -6.5253755 -65.826095 -429.22621 -455.22528 0 60200 -455.22628 -455.22628 15.018329 42.915625 -70.188383 72.327743 -455.22628 0 60244 -455.22679 -455.22679 14.90749 9.6915313 -14.329788 49.360726 -455.22679 0 Loop time of 0.096647 on 1 procs for 54 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 = -455.225283651 -455.226787603 -455.226787603 Force two-norm initial, final = 0.550647 0.0650345 Force max component initial, final = 0.528986 0.0608428 Final line search alpha, max atom move = 2.5079e-06 1.52588e-07 Iterations, force evaluations = 54 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060172 | 0.060172 | 0.060172 | 0.0 | 62.26 Neigh | 0.026423 | 0.026423 | 0.026423 | 0.0 | 27.34 Comm | 0.0037065 | 0.0037065 | 0.0037065 | 0.0 | 3.84 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.09 Other | | 0.006245 | | | 6.46 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: 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 = 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 : 60244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60244 -455.2716 -455.2716 -187.42144 -4.9833196 -88.475432 -468.80557 -455.2716 0 60293 -455.27403 -455.27403 11.060428 -16.334296 36.43348 13.082101 -455.27403 0 Loop time of 0.085494 on 1 procs for 49 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 = -455.271600406 -455.274033471 -455.274033471 Force two-norm initial, final = 0.609747 0.0545452 Force max component initial, final = 0.577667 0.0448873 Final line search alpha, max atom move = 2.91314e-06 1.30763e-07 Iterations, force evaluations = 49 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056233 | 0.056233 | 0.056233 | 0.0 | 65.77 Neigh | 0.020527 | 0.020527 | 0.020527 | 0.0 | 24.01 Comm | 0.0031648 | 0.0031648 | 0.0031648 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.09 Other | | 0.00549 | | | 6.42 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: 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 = 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 : 60293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60293 -455.32775 -455.32775 -218.41082 -35.481263 -40.922183 -578.82903 -455.32775 0 60300 -455.32988 -455.32988 -89.678225 -68.321963 -37.387961 -163.32475 -455.32988 0 60326 -455.3313 -455.3313 -10.505597 -24.231155 -18.790528 11.50489 -455.3313 0 Loop time of 0.0548711 on 1 procs for 33 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 = -455.327747328 -455.331303725 -455.331303725 Force two-norm initial, final = 0.739882 0.0479862 Force max component initial, final = 0.713105 0.0298422 Final line search alpha, max atom move = 3.95396e-06 1.17995e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038154 | 0.038154 | 0.038154 | 0.0 | 69.53 Neigh | 0.011206 | 0.011206 | 0.011206 | 0.0 | 20.42 Comm | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 3.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003549 | | | 6.47 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: 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 = 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 : 60326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60326 -455.39289 -455.39289 -252.60314 -30.989788 -95.53367 -631.28595 -455.39289 0 60400 -455.39849 -455.39849 127.04559 -77.148008 239.44115 218.84364 -455.39849 0 60429 -455.39886 -455.39886 39.568325 47.361789 44.549838 26.793347 -455.39886 0 Loop time of 0.139613 on 1 procs for 103 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 = -455.392894562 -455.398859879 -455.398859879 Force two-norm initial, final = 0.812664 0.0886712 Force max component initial, final = 0.777573 0.0583125 Final line search alpha, max atom move = 1.01883e-06 5.94106e-08 Iterations, force evaluations = 103 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093846 | 0.093846 | 0.093846 | 0.0 | 67.22 Neigh | 0.030927 | 0.030927 | 0.030927 | 0.0 | 22.15 Comm | 0.0050769 | 0.0050769 | 0.0050769 | 0.0 | 3.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.09 Other | | 0.009615 | | | 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: 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 = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60429 -455.46681 -455.46681 -202.34188 67.321979 -27.967025 -646.3806 -455.46681 0 60454 -455.47079 -455.47079 28.690704 40.909561 32.63564 12.526913 -455.47079 0 Loop time of 0.0426769 on 1 procs for 25 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 = -455.466812571 -455.470791367 -455.470791367 Force two-norm initial, final = 0.831099 0.0733392 Force max component initial, final = 0.795957 0.0503532 Final line search alpha, max atom move = 1.26056e-06 6.34732e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030731 | 0.030731 | 0.030731 | 0.0 | 72.01 Neigh | 0.0074825 | 0.0074825 | 0.0074825 | 0.0 | 17.53 Comm | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002984 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60454 -455.5383 -455.5383 -205.4103 62.89563 -33.282131 -645.8444 -455.5383 0 60482 -455.54339 -455.54339 58.912634 98.513438 19.45267 58.771794 -455.54339 0 Loop time of 0.0492151 on 1 procs for 28 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 = -455.538300012 -455.543394935 -455.543394935 Force two-norm initial, final = 0.833069 0.15248 Force max component initial, final = 0.795138 0.12123 Final line search alpha, max atom move = 3.14665e-07 3.8147e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035086 | 0.035086 | 0.035086 | 0.0 | 71.29 Neigh | 0.0092669 | 0.0092669 | 0.0092669 | 0.0 | 18.83 Comm | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.11 Other | | 0.00316 | | | 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: 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 = 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 : 60482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60482 -455.6081 -455.6081 -172.33919 93.777783 -36.052278 -574.74306 -455.6081 0 60492 -455.61028 -455.61028 60.127546 56.907076 92.574087 30.901476 -455.61028 0 Loop time of 0.029151 on 1 procs for 10 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 = -455.608103442 -455.610276264 -455.610276264 Force two-norm initial, final = 0.742654 0.164471 Force max component initial, final = 0.707439 0.113929 Final line search alpha, max atom move = 3.16256e-07 3.60307e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023625 | 0.023625 | 0.023625 | 0.0 | 81.04 Neigh | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 7.81 Comm | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.11 Other | | 0.002366 | | | 8.12 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 = 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 : 60492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60492 -455.66273 -455.66273 -147.42237 5.9592507 55.181637 -503.40799 -455.66273 0 60500 -455.6673 -455.6673 115.39931 130.47239 152.7849 62.940647 -455.6673 0 60564 -455.67329 -455.67329 9.6928676 16.149491 15.982841 -3.0537291 -455.67329 0 Loop time of 0.115066 on 1 procs for 72 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 = -455.662734357 -455.673288089 -455.673288089 Force two-norm initial, final = 0.670381 0.0400009 Force max component initial, final = 0.619532 0.0198675 Final line search alpha, max atom move = 6.19629e-06 1.23105e-07 Iterations, force evaluations = 72 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074566 | 0.074566 | 0.074566 | 0.0 | 64.80 Neigh | 0.028622 | 0.028622 | 0.028622 | 0.0 | 24.87 Comm | 0.0041318 | 0.0041318 | 0.0041318 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.08 Other | | 0.007638 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 60564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60564 -455.71555 -455.71555 -170.66128 -75.622598 8.8290308 -445.19026 -455.71555 0 60600 -455.71823 -455.71823 -17.803656 6.087555 3.3269284 -62.825452 -455.71823 0 60648 -455.71928 -455.71928 15.98542 39.379424 -7.5425311 16.119368 -455.71928 0 Loop time of 0.134434 on 1 procs for 84 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 = -455.715552373 -455.719281309 -455.719281309 Force two-norm initial, final = 0.577138 0.06091 Force max component initial, final = 0.547795 0.0484444 Final line search alpha, max atom move = 2.54361e-06 1.23224e-07 Iterations, force evaluations = 84 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078692 | 0.078692 | 0.078692 | 0.0 | 58.54 Neigh | 0.042596 | 0.042596 | 0.042596 | 0.0 | 31.69 Comm | 0.0051339 | 0.0051339 | 0.0051339 | 0.0 | 3.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.07 Other | | 0.007902 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 94 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 : 60648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60648 -455.74443 -455.74443 -104.66459 -74.872289 29.088479 -268.20996 -455.74443 0 60668 -455.74506 -455.74506 9.858169 8.1819191 9.4581383 11.93445 -455.74506 0 Loop time of 0.0419021 on 1 procs for 20 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 = -455.744431603 -455.74506452 -455.74506452 Force two-norm initial, final = 0.358276 0.0319416 Force max component initial, final = 0.329977 0.0146849 Final line search alpha, max atom move = 1.03908e-05 1.52588e-07 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028502 | 0.028502 | 0.028502 | 0.0 | 68.02 Neigh | 0.0091376 | 0.0091376 | 0.0091376 | 0.0 | 21.81 Comm | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.002709 | | | 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 = 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 : 60668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60668 -455.7491 -455.7491 -31.730485 -110.13468 91.142766 -76.199536 -455.7491 0 60679 -455.74926 -455.74926 33.762575 50.943334 10.348789 39.995601 -455.74926 0 Loop time of 0.0252559 on 1 procs for 11 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.749104853 -455.749264208 -455.749264208 Force two-norm initial, final = 0.203422 0.0823307 Force max component initial, final = 0.135487 0.0626776 Final line search alpha, max atom move = 9.3172e-07 5.83979e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019951 | 0.019951 | 0.019951 | 0.0 | 79.00 Neigh | 0.002625 | 0.002625 | 0.002625 | 0.0 | 10.39 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001878 | | | 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: 15624 ave 15624 max 15624 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60679 -455.73293 -455.73293 69.683268 -65.53771 131.07066 143.51685 -455.73293 0 60688 -455.73313 -455.73313 82.250598 31.93207 69.878984 144.94074 -455.73313 0 Loop time of 0.024328 on 1 procs for 9 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 = -455.732929088 -455.73313271 -455.73313271 Force two-norm initial, final = 0.258166 0.202136 Force max component initial, final = 0.176546 0.178296 Final line search alpha, max atom move = 1.47582e-07 2.63132e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018292 | 0.018292 | 0.018292 | 0.0 | 75.19 Neigh | 0.0035956 | 0.0035956 | 0.0035956 | 0.0 | 14.78 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.00164 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 60688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60688 -455.69992 -455.69992 182.49285 -77.548366 212.59256 412.43437 -455.69992 0 60700 -455.70057 -455.70057 -11.888944 -20.698269 -26.450259 11.481698 -455.70057 0 60710 -455.70065 -455.70065 12.020009 -19.206551 5.5375525 49.729025 -455.70065 0 Loop time of 0.0439072 on 1 procs for 22 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 = -455.69991996 -455.700647642 -455.700647642 Force two-norm initial, final = 0.586418 0.067922 Force max component initial, final = 0.507352 0.0611652 Final line search alpha, max atom move = 1.38898e-06 8.49574e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030421 | 0.030421 | 0.030421 | 0.0 | 69.28 Neigh | 0.0089574 | 0.0089574 | 0.0089574 | 0.0 | 20.40 Comm | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 3.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.002927 | | | 6.67 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: 15600 ave 15600 max 15600 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 : 60710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60710 -455.65587 -455.65587 161.38013 -111.07839 154.54502 440.67376 -455.65587 0 60736 -455.65769 -455.65769 -3.6305317 -14.78211 -4.29399 8.1845054 -455.65769 0 Loop time of 0.0423992 on 1 procs for 26 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 = -455.655873662 -455.657693346 -455.657693346 Force two-norm initial, final = 0.608742 0.0311356 Force max component initial, final = 0.542151 0.0181935 Final line search alpha, max atom move = 9.03821e-06 1.64436e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029869 | 0.029869 | 0.029869 | 0.0 | 70.45 Neigh | 0.0082364 | 0.0082364 | 0.0082364 | 0.0 | 19.43 Comm | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.00278 | | | 6.56 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 = 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 : 60736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60736 -455.60831 -455.60831 176.06792 -77.386557 136.55204 469.03829 -455.60831 0 60783 -455.61051 -455.61051 54.89908 71.688645 60.408346 32.60025 -455.61051 0 Loop time of 0.0767932 on 1 procs for 47 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 = -455.608310155 -455.610513578 -455.610513578 Force two-norm initial, final = 0.629368 0.122715 Force max component initial, final = 0.577114 0.0882402 Final line search alpha, max atom move = 6.82459e-07 6.02203e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050363 | 0.050363 | 0.050363 | 0.0 | 65.58 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 24.21 Comm | 0.0028021 | 0.0028021 | 0.0028021 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.004971 | | | 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 = 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 : 60783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60783 -455.56191 -455.56191 241.56975 28.010452 184.67987 512.01893 -455.56191 0 60800 -455.56362 -455.56362 -17.345088 -6.2561076 -34.797041 -10.982116 -455.56362 0 60811 -455.5638 -455.5638 29.480248 37.311709 33.475642 17.653394 -455.5638 0 Loop time of 0.0519569 on 1 procs for 28 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 = -455.561910505 -455.563798816 -455.563798816 Force two-norm initial, final = 0.688641 0.0773462 Force max component initial, final = 0.63006 0.0459289 Final line search alpha, max atom move = 1.33606e-06 6.13638e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035124 | 0.035124 | 0.035124 | 0.0 | 67.60 Neigh | 0.011432 | 0.011432 | 0.011432 | 0.0 | 22.00 Comm | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 3.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003512 | | | 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: 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 : 60811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60811 -455.51932 -455.51932 202.75424 -4.5783083 137.93355 474.90748 -455.51932 0 60866 -455.52181 -455.52181 28.895781 37.786694 18.479847 30.4208 -455.52181 0 Loop time of 0.103583 on 1 procs for 55 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 = -455.519324827 -455.521807424 -455.521807424 Force two-norm initial, final = 0.632503 0.0681342 Force max component initial, final = 0.58448 0.0465188 Final line search alpha, max atom move = 2.13942e-06 9.95233e-08 Iterations, force evaluations = 55 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06023 | 0.06023 | 0.06023 | 0.0 | 58.15 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 31.80 Comm | 0.0040388 | 0.0040388 | 0.0040388 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.15 Other | | 0.00622 | | | 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 = 72 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 : 60866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60866 -455.48489 -455.48489 172.16297 -5.6481117 99.238609 422.89842 -455.48489 0 60900 -455.48649 -455.48649 -177.08032 -199.55221 -185.5239 -146.16486 -455.48649 0 60917 -455.48663 -455.48663 37.780244 24.006738 66.450642 22.883353 -455.48663 0 Loop time of 0.0728638 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 = linesearch alpha is zero Energy initial, next-to-last, final = -455.48488654 -455.486628095 -455.486628095 Force two-norm initial, final = 0.546911 0.0930591 Force max component initial, final = 0.520543 0.0818097 Final line search alpha, max atom move = 9.32578e-07 7.62939e-08 Iterations, force evaluations = 51 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051114 | 0.051114 | 0.051114 | 0.0 | 70.15 Neigh | 0.014256 | 0.014256 | 0.014256 | 0.0 | 19.57 Comm | 0.0025673 | 0.0025673 | 0.0025673 | 0.0 | 3.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004851 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 60917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60917 -455.45871 -455.45871 146.48604 -15.762586 124.65976 330.56094 -455.45871 0 60966 -455.46023 -455.46023 -2.4428893 -6.2146246 -10.315233 9.2011897 -455.46023 0 Loop time of 0.0898361 on 1 procs for 49 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 = -455.458705485 -455.460233678 -455.460233678 Force two-norm initial, final = 0.445597 0.0305458 Force max component initial, final = 0.406929 0.0126994 Final line search alpha, max atom move = 1.20153e-05 1.52588e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054189 | 0.054189 | 0.054189 | 0.0 | 60.32 Neigh | 0.026633 | 0.026633 | 0.026633 | 0.0 | 29.65 Comm | 0.0034688 | 0.0034688 | 0.0034688 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005476 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 60966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60966 -455.44277 -455.44277 70.116004 -32.236053 26.368466 216.2156 -455.44277 0 60982 -455.44304 -455.44304 60.693794 16.045798 92.034875 74.00071 -455.44304 0 Loop time of 0.0369189 on 1 procs for 16 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 = -455.442769402 -455.443043178 -455.443043178 Force two-norm initial, final = 0.276421 0.147547 Force max component initial, final = 0.266198 0.113323 Final line search alpha, max atom move = 5.33057e-07 6.04075e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027461 | 0.027461 | 0.027461 | 0.0 | 74.38 Neigh | 0.0053771 | 0.0053771 | 0.0053771 | 0.0 | 14.56 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002843 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60982 -455.43618 -455.43618 99.790811 9.5339644 109.77597 180.0625 -455.43618 0 61000 -455.43633 -455.43633 7.4205564 9.317596 13.778666 -0.83459276 -455.43633 0 Loop time of 0.0344679 on 1 procs for 18 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 = -455.436175675 -455.436327441 -455.436327441 Force two-norm initial, final = 0.262588 0.0283959 Force max component initial, final = 0.221691 0.0169646 Final line search alpha, max atom move = 9.16295e-06 1.55446e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024992 | 0.024992 | 0.024992 | 0.0 | 72.51 Neigh | 0.0058796 | 0.0058796 | 0.0058796 | 0.0 | 17.06 Comm | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002386 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61000 -455.44037 -455.44037 13.193859 25.765116 13.313579 0.50288266 -455.44037 0 61001 -455.44037 -455.44037 13.193859 25.765116 13.313579 0.50288266 -455.44037 0 Loop time of 0.0115199 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 = -455.440367386 -455.440367386 -455.440367386 Force two-norm initial, final = 0.0390486 0.0390486 Force max component initial, final = 0.0317237 0.0317237 Final line search alpha, max atom move = 4.8099e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010276 | 0.010276 | 0.010276 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.13 Other | | 0.0009158 | | | 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: 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 : 61001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61001 -455.45487 -455.45487 -15.408986 62.189148 -5.4265934 -102.98951 -455.45487 0 61028 -455.45506 -455.45506 20.87473 17.286695 -6.3695634 51.707058 -455.45506 0 Loop time of 0.0463209 on 1 procs for 27 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 = -455.454866672 -455.455063159 -455.455063159 Force two-norm initial, final = 0.152244 0.0684869 Force max component initial, final = 0.126808 0.0636719 Final line search alpha, max atom move = 2.21232e-06 1.40863e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031477 | 0.031477 | 0.031477 | 0.0 | 67.95 Neigh | 0.010112 | 0.010112 | 0.010112 | 0.0 | 21.83 Comm | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.10 Other | | 0.003002 | | | 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: 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 = 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 : 61028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61028 -455.47895 -455.47895 -42.771279 65.524686 -43.571473 -150.26705 -455.47895 0 61069 -455.47934 -455.47934 -3.7724902 -8.0298719 -3.2045495 -0.083049227 -455.47934 0 Loop time of 0.0700479 on 1 procs for 41 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 = -455.478949137 -455.479343021 -455.479343021 Force two-norm initial, final = 0.221051 0.0166851 Force max component initial, final = 0.185013 0.00988524 Final line search alpha, max atom move = 3.05176e-05 3.01674e-07 Iterations, force evaluations = 41 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05059 | 0.05059 | 0.05059 | 0.0 | 72.22 Neigh | 0.011748 | 0.011748 | 0.011748 | 0.0 | 16.77 Comm | 0.002471 | 0.002471 | 0.002471 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005179 | | | 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: 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 = 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 : 61069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61069 -455.51131 -455.51131 -103.48822 41.769467 -60.575955 -291.65818 -455.51131 0 61081 -455.51181 -455.51181 73.160308 62.286692 97.502151 59.692082 -455.51181 0 Loop time of 0.030864 on 1 procs for 12 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 = -455.511312386 -455.511812106 -455.511812106 Force two-norm initial, final = 0.380972 0.164446 Force max component initial, final = 0.359083 0.120033 Final line search alpha, max atom move = 2.47415e-07 2.96979e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022679 | 0.022679 | 0.022679 | 0.0 | 73.48 Neigh | 0.0047879 | 0.0047879 | 0.0047879 | 0.0 | 15.51 Comm | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002268 | | | 7.35 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: 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 : 61081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61081 -455.54925 -455.54925 -58.323093 103.19897 21.187069 -299.35532 -455.54925 0 61096 -455.55115 -455.55115 68.750926 97.396783 15.2446 93.611393 -455.55115 0 Loop time of 0.039459 on 1 procs for 15 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 = -455.549246349 -455.551150879 -455.551150879 Force two-norm initial, final = 0.418746 0.169881 Force max component initial, final = 0.368516 0.119879 Final line search alpha, max atom move = 2.44884e-07 2.93564e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027112 | 0.027112 | 0.027112 | 0.0 | 68.71 Neigh | 0.0080304 | 0.0080304 | 0.0080304 | 0.0 | 20.35 Comm | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002798 | | | 7.09 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61096 -455.59347 -455.59347 -89.201769 131.53574 -82.172013 -316.96904 -455.59347 0 61100 -455.59367 -455.59367 -317.99409 -464.48146 -236.96004 -252.54077 -455.59367 0 61123 -455.59523 -455.59523 86.938045 64.028436 112.13944 84.646259 -455.59523 0 Loop time of 0.0541289 on 1 procs for 27 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 = -455.593469991 -455.595229377 -455.595229377 Force two-norm initial, final = 0.453434 0.192399 Force max component initial, final = 0.390156 0.138029 Final line search alpha, max atom move = 2.87381e-07 3.96671e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03932 | 0.03932 | 0.03932 | 0.0 | 72.64 Neigh | 0.0087881 | 0.0087881 | 0.0087881 | 0.0 | 16.24 Comm | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 3.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.11 Other | | 0.00408 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61123 -455.63925 -455.63925 -80.07536 100.67038 -1.8859548 -339.01051 -455.63925 0 61149 -455.64121 -455.64121 23.168289 27.625221 46.676992 -4.7973478 -455.64121 0 Loop time of 0.0473309 on 1 procs for 26 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 = -455.639245279 -455.641209504 -455.641209504 Force two-norm initial, final = 0.456109 0.076661 Force max component initial, final = 0.417232 0.057442 Final line search alpha, max atom move = 1.77942e-06 1.02213e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034754 | 0.034754 | 0.034754 | 0.0 | 73.43 Neigh | 0.0073757 | 0.0073757 | 0.0073757 | 0.0 | 15.58 Comm | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.003557 | | | 7.52 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 = 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 : 61149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61149 -455.68276 -455.68276 -131.11771 81.892326 -77.438758 -397.80671 -455.68276 0 61186 -455.68552 -455.68552 19.952184 25.857994 16.124091 17.874467 -455.68552 0 Loop time of 0.059917 on 1 procs for 37 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.682756096 -455.685520518 -455.685520518 Force two-norm initial, final = 0.533198 0.0548236 Force max component initial, final = 0.489553 0.0318113 Final line search alpha, max atom move = 4.135e-06 1.3154e-07 Iterations, force evaluations = 37 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040413 | 0.040413 | 0.040413 | 0.0 | 67.45 Neigh | 0.013085 | 0.013085 | 0.013085 | 0.0 | 21.84 Comm | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004231 | | | 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: 15600 ave 15600 max 15600 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 : 61186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61186 -455.72058 -455.72058 -105.77007 103.929 -113.26836 -307.97083 -455.72058 0 61200 -455.72177 -455.72177 -70.971102 88.545685 -206.63272 -94.826274 -455.72177 0 61220 -455.72233 -455.72233 13.751019 21.28888 2.6819928 17.282183 -455.72233 0 Loop time of 0.0438051 on 1 procs for 34 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 = -455.720582095 -455.722334459 -455.722334459 Force two-norm initial, final = 0.443051 0.0533782 Force max component initial, final = 0.378955 0.0261871 Final line search alpha, max atom move = 2.91342e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034133 | 0.034133 | 0.034133 | 0.0 | 77.92 Neigh | 0.0049038 | 0.0049038 | 0.0049038 | 0.0 | 11.19 Comm | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 3.19 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.12 Other | | 0.003301 | | | 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: 15600 ave 15600 max 15600 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 : 61220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61220 -455.74483 -455.74483 -66.006072 112.02789 -116.80516 -193.24095 -455.74483 0 61234 -455.74548 -455.74548 24.837697 12.139488 12.663056 49.710546 -455.74548 0 Loop time of 0.0304959 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 = -455.744829259 -455.745475879 -455.745475879 Force two-norm initial, final = 0.32617 0.0719915 Force max component initial, final = 0.23776 0.0611706 Final line search alpha, max atom move = 1.24147e-05 7.59415e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020888 | 0.020888 | 0.020888 | 0.0 | 68.50 Neigh | 0.0065708 | 0.0065708 | 0.0065708 | 0.0 | 21.55 Comm | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.23 Other | | 0.001886 | | | 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: 15600 ave 15600 max 15600 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 : 61234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61234 -455.75047 -455.75047 7.5147352 108.34274 -81.172579 -4.625957 -455.75047 0 61255 -455.75093 -455.75093 15.170344 -4.3199879 10.488162 39.342859 -455.75093 0 Loop time of 0.0355959 on 1 procs for 21 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 = -455.750467531 -455.750929134 -455.750929134 Force two-norm initial, final = 0.171641 0.0551287 Force max component initial, final = 0.133294 0.0484049 Final line search alpha, max atom move = 3.56641e-06 1.72632e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028088 | 0.028088 | 0.028088 | 0.0 | 78.91 Neigh | 0.0036056 | 0.0036056 | 0.0036056 | 0.0 | 10.13 Comm | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002796 | | | 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 = 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 : 61255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61255 -455.73507 -455.73507 73.254434 94.720891 -45.643004 170.68541 -455.73507 0 61285 -455.73554 -455.73554 45.095521 56.791947 22.277642 56.216974 -455.73554 0 Loop time of 0.0461628 on 1 procs for 30 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 = -455.735065973 -455.735536417 -455.735536417 Force two-norm initial, final = 0.253892 0.112295 Force max component initial, final = 0.209992 0.0698698 Final line search alpha, max atom move = 6.51215e-07 4.55002e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030368 | 0.030368 | 0.030368 | 0.0 | 65.79 Neigh | 0.011169 | 0.011169 | 0.011169 | 0.0 | 24.19 Comm | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.002913 | | | 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 = 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 : 61285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61285 -455.69819 -455.69819 176.93997 143.77229 8.2828963 378.76471 -455.69819 0 61300 -455.69931 -455.69931 -1.1767938 15.535859 -101.31941 82.25317 -455.69931 0 61305 -455.69932 -455.69932 10.090766 2.9534188 14.525409 12.793471 -455.69932 0 Loop time of 0.0414672 on 1 procs for 20 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 = -455.698185092 -455.699323113 -455.699323113 Force two-norm initial, final = 0.517718 0.0272037 Force max component initial, final = 0.465999 0.0178753 Final line search alpha, max atom move = 1.52588e-05 2.72756e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028312 | 0.028312 | 0.028312 | 0.0 | 68.28 Neigh | 0.0087352 | 0.0087352 | 0.0087352 | 0.0 | 21.07 Comm | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 3.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002914 | | | 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: 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 : 61305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61305 -455.64301 -455.64301 197.8928 56.138666 36.334719 501.20501 -455.64301 0 61331 -455.64534 -455.64534 -1.0290804 3.1597166 -17.304735 11.057778 -455.64534 0 Loop time of 0.0541501 on 1 procs for 26 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 = -455.64301437 -455.645343803 -455.645343803 Force two-norm initial, final = 0.646828 0.0395514 Force max component initial, final = 0.616707 0.0212964 Final line search alpha, max atom move = 7.16496e-06 1.52588e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03486 | 0.03486 | 0.03486 | 0.0 | 64.38 Neigh | 0.01342 | 0.01342 | 0.01342 | 0.0 | 24.78 Comm | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003753 | | | 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 = 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 : 61331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61331 -455.57526 -455.57526 218.19976 7.4648183 28.467958 618.66651 -455.57526 0 61373 -455.57901 -455.57901 8.5869628 19.535385 -12.948481 19.173985 -455.57901 0 Loop time of 0.0681639 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 = -455.575264883 -455.579013897 -455.579013897 Force two-norm initial, final = 0.788001 0.0416777 Force max component initial, final = 0.761345 0.0240502 Final line search alpha, max atom move = 4.55874e-06 1.09638e-07 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045786 | 0.045786 | 0.045786 | 0.0 | 67.17 Neigh | 0.015198 | 0.015198 | 0.015198 | 0.0 | 22.30 Comm | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.10 Other | | 0.004663 | | | 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 = 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 : 61373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61373 -455.50095 -455.50095 244.468 -17.189007 48.606105 701.9869 -455.50095 0 61400 -455.50511 -455.50511 -88.091393 -150.45955 -52.188177 -61.626452 -455.50511 0 61450 -455.50582 -455.50582 3.043126 -4.5512439 13.387846 0.29277564 -455.50582 0 Loop time of 0.099654 on 1 procs for 77 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 = -455.50094882 -455.505820794 -455.505820794 Force two-norm initial, final = 0.898367 0.0209797 Force max component initial, final = 0.864016 0.0164819 Final line search alpha, max atom move = 1.85158e-05 3.05176e-07 Iterations, force evaluations = 77 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062956 | 0.062956 | 0.062956 | 0.0 | 63.17 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 26.42 Comm | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 3.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.006347 | | | 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: 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 = 71 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61450 -455.42619 -455.42619 246.38495 -55.109346 82.969335 711.29487 -455.42619 0 61497 -455.4309 -455.4309 7.5636381 -4.9003394 27.339742 0.25151118 -455.4309 0 Loop time of 0.074326 on 1 procs for 47 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 = -455.426188819 -455.430902068 -455.430902068 Force two-norm initial, final = 0.915795 0.0428689 Force max component initial, final = 0.875637 0.033664 Final line search alpha, max atom move = 4.88334e-06 1.64393e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049734 | 0.049734 | 0.049734 | 0.0 | 66.91 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 22.41 Comm | 0.0026898 | 0.0026898 | 0.0026898 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005185 | | | 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: 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 = 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 : 61497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61497 -455.35526 -455.35526 258.8664 -34.973864 102.14548 709.42759 -455.35526 0 61500 -455.35557 -455.35557 153.49156 162.65732 173.16961 124.64774 -455.35557 0 61556 -455.35985 -455.35985 1.4740318 -15.121863 -9.5578725 29.101831 -455.35985 0 Loop time of 0.0892379 on 1 procs for 59 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 = -455.355255342 -455.359849123 -455.359849123 Force two-norm initial, final = 0.913311 0.0459549 Force max component initial, final = 0.873512 0.0358251 Final line search alpha, max atom move = 4.43568e-06 1.58909e-07 Iterations, force evaluations = 59 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058248 | 0.058248 | 0.058248 | 0.0 | 65.27 Neigh | 0.021833 | 0.021833 | 0.021833 | 0.0 | 24.47 Comm | 0.0032578 | 0.0032578 | 0.0032578 | 0.0 | 3.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.005798 | | | 6.50 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: 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 = 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 : 61556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61556 -455.38941 -455.38941 -108.678 -52.883246 4.4001232 -277.55088 -455.38941 0 61591 -455.39016 -455.39016 3.2815618 3.6517722 -5.2013516 11.394265 -455.39016 0 Loop time of 0.0637472 on 1 procs for 35 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 = -455.389412274 -455.390155864 -455.390155864 Force two-norm initial, final = 0.359522 0.020618 Force max component initial, final = 0.34182 0.0140342 Final line search alpha, max atom move = 2.45352e-05 3.44332e-07 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04169 | 0.04169 | 0.04169 | 0.0 | 65.40 Neigh | 0.015436 | 0.015436 | 0.015436 | 0.0 | 24.22 Comm | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.10 Other | | 0.004245 | | | 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: 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 = 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 : 61591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61591 -455.32471 -455.32471 241.41141 -3.0556323 71.217921 656.07194 -455.32471 0 61600 -455.32718 -455.32718 -65.758126 -42.957596 -77.229016 -77.087765 -455.32718 0 61642 -455.32787 -455.32787 19.005633 25.217592 6.8088411 24.990464 -455.32787 0 Loop time of 0.086869 on 1 procs for 51 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 = -455.324713578 -455.32787414 -455.32787414 Force two-norm initial, final = 0.838154 0.0539684 Force max component initial, final = 0.807913 0.0310659 Final line search alpha, max atom move = 3.392e-06 1.05376e-07 Iterations, force evaluations = 51 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056274 | 0.056274 | 0.056274 | 0.0 | 64.78 Neigh | 0.021315 | 0.021315 | 0.021315 | 0.0 | 24.54 Comm | 0.0031621 | 0.0031621 | 0.0031621 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.006026 | | | 6.94 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 = 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 : 61642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61642 -455.2721 -455.2721 238.74374 29.311641 79.737947 607.18163 -455.2721 0 61700 -455.27517 -455.27517 -8.9524329 -20.8904 17.451807 -23.418706 -455.27517 0 61712 -455.27525 -455.27525 2.7628024 1.4481079 -2.4225577 9.2628568 -455.27525 0 Loop time of 0.104266 on 1 procs for 70 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.272102696 -455.275250688 -455.275250688 Force two-norm initial, final = 0.774063 0.0182901 Force max component initial, final = 0.747856 0.011407 Final line search alpha, max atom move = 3.05176e-05 3.48113e-07 Iterations, force evaluations = 70 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068952 | 0.068952 | 0.068952 | 0.0 | 66.13 Neigh | 0.024404 | 0.024404 | 0.024404 | 0.0 | 23.41 Comm | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 3.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.07 Other | | 0.007108 | | | 6.82 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: 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 = 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 : 61712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61712 -455.23044 -455.23044 191.45101 5.4191949 64.640442 504.29339 -455.23044 0 61743 -455.23233 -455.23233 16.381043 -9.0518261 12.978179 45.216777 -455.23233 0 Loop time of 0.060154 on 1 procs for 31 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 = -455.230443788 -455.232327453 -455.232327453 Force two-norm initial, final = 0.644126 0.0636176 Force max component initial, final = 0.621258 0.0556962 Final line search alpha, max atom move = 2.73965e-06 1.52588e-07 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040749 | 0.040749 | 0.040749 | 0.0 | 67.74 Neigh | 0.012915 | 0.012915 | 0.012915 | 0.0 | 21.47 Comm | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.004307 | | | 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: 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 : 61743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61743 -455.19798 -455.19798 167.93363 -6.8657996 70.134518 440.53216 -455.19798 0 61800 -455.20027 -455.20027 60.293047 73.606785 111.38036 -4.1080012 -455.20027 0 61818 -455.20036 -455.20036 2.9239502 5.6882559 0.33007509 2.7535197 -455.20036 0 Loop time of 0.111701 on 1 procs for 75 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 = -455.19798339 -455.20035762 -455.20035762 Force two-norm initial, final = 0.566033 0.015324 Force max component initial, final = 0.542793 0.00701052 Final line search alpha, max atom move = 3.05176e-05 2.13944e-07 Iterations, force evaluations = 75 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070347 | 0.070347 | 0.070347 | 0.0 | 62.98 Neigh | 0.029889 | 0.029889 | 0.029889 | 0.0 | 26.76 Comm | 0.0042496 | 0.0042496 | 0.0042496 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.09 Other | | 0.007094 | | | 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: 15624 ave 15624 max 15624 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 : 61818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61818 -455.17742 -455.17742 111.57746 10.785925 43.448103 280.49835 -455.17742 0 61864 -455.1782 -455.1782 16.74018 15.241232 14.08345 20.895857 -455.1782 0 Loop time of 0.0731268 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 = -455.177416246 -455.178201826 -455.178201826 Force two-norm initial, final = 0.359383 0.0419221 Force max component initial, final = 0.345665 0.0257487 Final line search alpha, max atom move = 4.07834e-06 1.05012e-07 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047757 | 0.047757 | 0.047757 | 0.0 | 65.31 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 24.46 Comm | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004802 | | | 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 = 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 : 61864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61864 -455.16605 -455.16605 79.061217 22.179602 39.504053 175.49999 -455.16605 0 61900 -455.16644 -455.16644 -1.9496104 -99.960747 82.361288 11.750628 -455.16644 0 61914 -455.16648 -455.16648 7.6679752 22.350499 -21.216711 21.870138 -455.16648 0 Loop time of 0.069732 on 1 procs for 50 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 = -455.166047599 -455.166477351 -455.166477351 Force two-norm initial, final = 0.227268 0.0482342 Force max component initial, final = 0.216294 0.0275489 Final line search alpha, max atom move = 2.84662e-06 7.84212e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04873 | 0.04873 | 0.04873 | 0.0 | 69.88 Neigh | 0.013481 | 0.013481 | 0.013481 | 0.0 | 19.33 Comm | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 3.58 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.004939 | | | 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: 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 = 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 : 61914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61914 -455.16493 -455.16493 20.138104 28.852514 -16.790254 48.352052 -455.16493 0 61915 -455.16493 -455.16493 20.138104 28.852514 -16.790254 48.352052 -455.16493 0 Loop time of 0.0142791 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 = -455.164930631 -455.164930631 -455.164930631 Force two-norm initial, final = 0.074591 0.074591 Force max component initial, final = 0.0595949 0.0595949 Final line search alpha, max atom move = 1.28021e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012063 | 0.012063 | 0.012063 | 0.0 | 84.48 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.95 Comm | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001088 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61915 -455.17375 -455.17375 -18.615327 33.272327 -34.219644 -54.898664 -455.17375 0 61928 -455.17379 -455.17379 8.9093652 7.7605762 11.849951 7.1175684 -455.17379 0 Loop time of 0.033181 on 1 procs for 13 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 = -455.173750716 -455.173792547 -455.173792547 Force two-norm initial, final = 0.0919394 0.0227833 Force max component initial, final = 0.0676638 0.0146056 Final line search alpha, max atom move = 1.60879e-05 2.34974e-07 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025502 | 0.025502 | 0.025502 | 0.0 | 76.86 Neigh | 0.0040855 | 0.0040855 | 0.0040855 | 0.0 | 12.31 Comm | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002521 | | | 7.60 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: 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 : 61928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61928 -455.19242 -455.19242 -76.543696 10.430727 -24.994213 -215.0676 -455.19242 0 61951 -455.19282 -455.19282 3.5421744 -2.9508259 -6.6335067 20.210856 -455.19282 0 Loop time of 0.035924 on 1 procs for 23 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.192415759 -455.192820051 -455.192820051 Force two-norm initial, final = 0.274737 0.0285803 Force max component initial, final = 0.265069 0.024912 Final line search alpha, max atom move = 1.28555e-05 3.20257e-07 Iterations, force evaluations = 23 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025506 | 0.025506 | 0.025506 | 0.0 | 71.00 Neigh | 0.0068426 | 0.0068426 | 0.0068426 | 0.0 | 19.05 Comm | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002318 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61951 -455.2207 -455.2207 -123.11619 -1.4344146 -59.04476 -308.8694 -455.2207 0 61963 -455.22139 -455.22139 32.861426 -3.6866265 71.561565 30.70934 -455.22139 0 Loop time of 0.031647 on 1 procs for 12 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.220696835 -455.22139175 -455.22139175 Force two-norm initial, final = 0.401996 0.106142 Force max component initial, final = 0.38065 0.0881856 Final line search alpha, max atom move = 6.12005e-07 5.397e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02146 | 0.02146 | 0.02146 | 0.0 | 67.81 Neigh | 0.0070117 | 0.0070117 | 0.0070117 | 0.0 | 22.16 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.002008 | | | 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: 15600 ave 15600 max 15600 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 : 61963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61963 -455.25731 -455.25731 -128.06777 -6.3715679 8.3484793 -386.18023 -455.25731 0 61979 -455.25972 -455.25972 54.815625 59.424226 86.470572 18.552076 -455.25972 0 Loop time of 0.0430391 on 1 procs for 16 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 = -455.25731369 -455.259720344 -455.259720344 Force two-norm initial, final = 0.504342 0.139369 Force max component initial, final = 0.47587 0.106532 Final line search alpha, max atom move = 4.80218e-07 5.11583e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028054 | 0.028054 | 0.028054 | 0.0 | 65.18 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 23.99 Comm | 0.001596 | 0.001596 | 0.001596 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003022 | | | 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: 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 = 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 : 61979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61979 -455.30468 -455.30468 -139.19457 50.085922 16.323779 -483.99341 -455.30468 0 62000 -455.3077 -455.3077 -258.23938 -200.08981 -493.76764 -80.860696 -455.3077 0 62026 -455.30851 -455.30851 36.090562 40.900336 -14.87589 82.247241 -455.30851 0 Loop time of 0.090785 on 1 procs for 47 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 = -455.304676494 -455.308510995 -455.308510995 Force two-norm initial, final = 0.620426 0.118083 Force max component initial, final = 0.596294 0.101353 Final line search alpha, max atom move = 4.8871e-07 4.95323e-08 Iterations, force evaluations = 47 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054362 | 0.054362 | 0.054362 | 0.0 | 59.88 Neigh | 0.02714 | 0.02714 | 0.02714 | 0.0 | 29.90 Comm | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 3.95 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 Other | | 0.005603 | | | 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: 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 = 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 : 62026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62026 -455.36313 -455.36313 -185.87323 30.60885 -89.475142 -498.75338 -455.36313 0 62070 -455.36622 -455.36622 5.5355669 -1.5008633 -8.896595 27.004159 -455.36622 0 Loop time of 0.0692329 on 1 procs for 44 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 = -455.363130138 -455.366216207 -455.366216207 Force two-norm initial, final = 0.65065 0.0470023 Force max component initial, final = 0.614365 0.0332702 Final line search alpha, max atom move = 3.01744e-06 1.00391e-07 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045484 | 0.045484 | 0.045484 | 0.0 | 65.70 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 24.29 Comm | 0.0026059 | 0.0026059 | 0.0026059 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.09 Other | | 0.004265 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 62070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62070 -455.42707 -455.42707 -225.46597 0.70456202 -83.677025 -593.42544 -455.42707 0 62100 -455.43099 -455.43099 -35.79659 -54.74696 -38.264379 -14.37843 -455.43099 0 62131 -455.43211 -455.43211 -9.610125 -34.779273 -2.5073877 8.4562855 -455.43211 0 Loop time of 0.113516 on 1 procs for 61 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 = -455.427066616 -455.432105606 -455.432105606 Force two-norm initial, final = 0.767073 0.0492824 Force max component initial, final = 0.730852 0.0428151 Final line search alpha, max atom move = 4.24143e-06 1.81597e-07 Iterations, force evaluations = 61 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06614 | 0.06614 | 0.06614 | 0.0 | 58.26 Neigh | 0.035734 | 0.035734 | 0.035734 | 0.0 | 31.48 Comm | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 3.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.07 Other | | 0.00701 | | | 6.18 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: 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 = 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 : 62131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62131 -455.49815 -455.49815 -240.48824 -7.7359277 -76.928088 -636.80071 -455.49815 0 62168 -455.50149 -455.50149 17.486875 50.183084 -2.5817996 4.8593394 -455.50149 0 Loop time of 0.05724 on 1 procs for 37 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 = -455.498145371 -455.501493364 -455.501493364 Force two-norm initial, final = 0.813841 0.0692994 Force max component initial, final = 0.784108 0.061768 Final line search alpha, max atom move = 1.63512e-06 1.00998e-07 Iterations, force evaluations = 37 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038173 | 0.038173 | 0.038173 | 0.0 | 66.69 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 23.29 Comm | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003622 | | | 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: 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 = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62168 -455.56627 -455.56627 -204.60484 78.684312 -72.282298 -620.21654 -455.56627 0 62200 -455.56984 -455.56984 -5.0075934 1.0199111 25.016736 -41.059427 -455.56984 0 62216 -455.57043 -455.57043 -40.051974 -60.401714 -50.665184 -9.089023 -455.57043 0 Loop time of 0.0732119 on 1 procs for 48 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 = -455.566269649 -455.570431813 -455.570431813 Force two-norm initial, final = 0.79706 0.101162 Force max component initial, final = 0.763526 0.0743202 Final line search alpha, max atom move = 9.16178e-07 6.80906e-08 Iterations, force evaluations = 48 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052198 | 0.052198 | 0.052198 | 0.0 | 71.30 Neigh | 0.013423 | 0.013423 | 0.013423 | 0.0 | 18.34 Comm | 0.0024848 | 0.0024848 | 0.0024848 | 0.0 | 3.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.005031 | | | 6.87 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 = 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 : 62216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62216 -455.62996 -455.62996 -254.01748 -60.209506 -111.33308 -590.50986 -455.62996 0 62267 -455.63373 -455.63373 2.7400805 2.6619449 -6.3756797 11.933976 -455.63373 0 Loop time of 0.0813558 on 1 procs for 51 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 = -455.629956014 -455.63373269 -455.63373269 Force two-norm initial, final = 0.763827 0.0304665 Force max component initial, final = 0.726844 0.0146926 Final line search alpha, max atom move = 7.62939e-06 1.12096e-07 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050941 | 0.050941 | 0.050941 | 0.0 | 62.61 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 27.49 Comm | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.004977 | | | 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: 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 = 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 : 62267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62267 -455.68264 -455.68264 -189.15241 -38.549967 -47.515666 -481.3916 -455.68264 0 62285 -455.68461 -455.68461 39.144503 21.756564 -1.8939294 97.570873 -455.68461 0 Loop time of 0.041724 on 1 procs for 18 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 = -455.682638106 -455.684606222 -455.684606222 Force two-norm initial, final = 0.619554 0.129984 Force max component initial, final = 0.592417 0.120108 Final line search alpha, max atom move = 4.87781e-07 5.85864e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030302 | 0.030302 | 0.030302 | 0.0 | 72.62 Neigh | 0.0069444 | 0.0069444 | 0.0069444 | 0.0 | 16.64 Comm | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.00308 | | | 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: 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 : 62285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62285 -455.71764 -455.71764 -106.20832 -52.094794 -11.069357 -255.46082 -455.71764 0 62300 -455.71905 -455.71905 -29.134129 -71.669822 5.6888763 -21.421443 -455.71905 0 62364 -455.72171 -455.72171 73.334418 30.64619 99.503184 89.85388 -455.72171 0 Loop time of 0.13702 on 1 procs for 79 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 = -455.71763942 -455.721705897 -455.721705897 Force two-norm initial, final = 0.344247 0.169744 Force max component initial, final = 0.314327 0.12242 Final line search alpha, max atom move = 2.46168e-07 3.0136e-08 Iterations, force evaluations = 79 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087845 | 0.087845 | 0.087845 | 0.0 | 64.11 Neigh | 0.035318 | 0.035318 | 0.035318 | 0.0 | 25.78 Comm | 0.0049856 | 0.0049856 | 0.0049856 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.08 Other | | 0.00874 | | | 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 = 82 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 : 62364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62364 -455.7365 -455.7365 -5.3207675 -57.351162 135.77925 -94.390392 -455.7365 0 62366 -455.73653 -455.73653 32.886603 18.923805 24.596035 55.139969 -455.73653 0 Loop time of 0.0159779 on 1 procs for 2 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 = -455.736501517 -455.736532145 -455.736532145 Force two-norm initial, final = 0.221359 0.0927245 Force max component initial, final = 0.167044 0.0678443 Final line search alpha, max atom move = 1.15629e-06 7.84475e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01413 | 0.01413 | 0.01413 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.13 Other | | 0.001413 | | | 8.85 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62366 -455.73032 -455.73032 33.220367 -70.424078 103.80086 66.284319 -455.73032 0 62369 -455.73033 -455.73033 41.900363 19.176907 62.05117 44.473013 -455.73033 0 Loop time of 0.0225441 on 1 procs for 3 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.730319211 -455.730333016 -455.730333016 Force two-norm initial, final = 0.178526 0.103685 Force max component initial, final = 0.127699 0.0763309 Final line search alpha, max atom move = 6.81529e-07 5.20217e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0198 | 0.0198 | 0.0198 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.00207 | | | 9.18 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: 15624 ave 15624 max 15624 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 : 62369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62369 -455.70492 -455.70492 112.84888 -73.00495 176.21237 235.33922 -455.70492 0 62379 -455.70509 -455.70509 30.105579 50.703959 12.145733 27.467046 -455.70509 0 Loop time of 0.0303209 on 1 procs for 10 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 = -455.704920764 -455.705093552 -455.705093552 Force two-norm initial, final = 0.375342 0.0737138 Force max component initial, final = 0.28952 0.062398 Final line search alpha, max atom move = 1.2227e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023616 | 0.023616 | 0.023616 | 0.0 | 77.89 Neigh | 0.0031865 | 0.0031865 | 0.0031865 | 0.0 | 10.51 Comm | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002478 | | | 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: 15624 ave 15624 max 15624 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62379 -455.664 -455.664 156.31153 -44.252991 145.94201 367.24557 -455.664 0 62400 -455.66519 -455.66519 -15.009326 -29.54909 7.077708 -22.556597 -455.66519 0 Loop time of 0.0359278 on 1 procs for 21 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 = -455.663998586 -455.665187068 -455.665187068 Force two-norm initial, final = 0.505295 0.0529559 Force max component initial, final = 0.451819 0.0363656 Final line search alpha, max atom move = 3.71747e-06 1.35188e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026537 | 0.026537 | 0.026537 | 0.0 | 73.86 Neigh | 0.0058026 | 0.0058026 | 0.0058026 | 0.0 | 16.15 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.002379 | | | 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: 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 : 62400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62400 -455.61433 -455.61433 151.80836 -111.23242 144.29896 422.35855 -455.61433 0 62444 -455.61691 -455.61691 -5.1647228 -3.7319618 -1.7024771 -10.059729 -455.61691 0 Loop time of 0.0672081 on 1 procs for 44 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 = -455.614328947 -455.616911682 -455.616911682 Force two-norm initial, final = 0.591604 0.0187202 Force max component initial, final = 0.519684 0.0123754 Final line search alpha, max atom move = 3.05176e-05 3.77669e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04431 | 0.04431 | 0.04431 | 0.0 | 65.93 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 23.64 Comm | 0.0025363 | 0.0025363 | 0.0025363 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004413 | | | 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: 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 = 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 : 62444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62444 -455.56351 -455.56351 183.84761 -57.6527 124.49915 484.69639 -455.56351 0 62476 -455.56577 -455.56577 21.224572 29.345114 16.517947 17.810655 -455.56577 0 Loop time of 0.052098 on 1 procs for 32 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 = -455.563514969 -455.565774867 -455.565774867 Force two-norm initial, final = 0.64259 0.0515054 Force max component initial, final = 0.596458 0.0361246 Final line search alpha, max atom move = 3.52362e-06 1.27289e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034704 | 0.034704 | 0.034704 | 0.0 | 66.61 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 23.45 Comm | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003302 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 62476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62476 -455.51467 -455.51467 211.75718 -7.0155979 125.18946 517.0977 -455.51467 0 62500 -455.51662 -455.51662 -33.026344 -44.586194 -25.869495 -28.623343 -455.51662 0 62511 -455.51671 -455.51671 2.7958797 -3.3869329 -0.68950231 12.464074 -455.51671 0 Loop time of 0.0638361 on 1 procs for 35 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.514670464 -455.516709502 -455.516709502 Force two-norm initial, final = 0.671932 0.0266861 Force max component initial, final = 0.636412 0.0153371 Final line search alpha, max atom move = 9.94894e-06 1.52588e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041288 | 0.041288 | 0.041288 | 0.0 | 64.68 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 25.10 Comm | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 3.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004158 | | | 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 = 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 : 62511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62511 -455.47073 -455.47073 175.79349 -39.015971 88.116682 478.27977 -455.47073 0 62563 -455.47346 -455.47346 22.252605 20.723894 28.081939 17.951983 -455.47346 0 Loop time of 0.086411 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 = -455.470732006 -455.473463432 -455.473463432 Force two-norm initial, final = 0.620874 0.0516345 Force max component initial, final = 0.588728 0.0345731 Final line search alpha, max atom move = 2.62876e-06 9.08842e-08 Iterations, force evaluations = 52 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055345 | 0.055345 | 0.055345 | 0.0 | 64.05 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 25.63 Comm | 0.00318 | 0.00318 | 0.00318 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005674 | | | 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: 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 : 62563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62563 -455.43583 -455.43583 162.7834 -16.885884 94.048343 411.18773 -455.43583 0 62597 -455.43717 -455.43717 7.3402318 -0.35600056 -7.5268159 29.903512 -455.43717 0 Loop time of 0.057678 on 1 procs for 34 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 = -455.43583418 -455.437171193 -455.437171193 Force two-norm initial, final = 0.535443 0.0436369 Force max component initial, final = 0.506207 0.0368092 Final line search alpha, max atom move = 4.39944e-06 1.6194e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04085 | 0.04085 | 0.04085 | 0.0 | 70.82 Neigh | 0.010732 | 0.010732 | 0.010732 | 0.0 | 18.61 Comm | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.004064 | | | 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: 15624 ave 15624 max 15624 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 : 62597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62597 -455.40886 -455.40886 111.71761 -36.185155 37.572414 333.76558 -455.40886 0 62600 -455.40892 -455.40892 39.043247 42.078127 47.008576 28.043037 -455.40892 0 62621 -455.40961 -455.40961 34.44889 24.804939 29.398675 49.143055 -455.40961 0 Loop time of 0.0424931 on 1 procs for 24 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 = -455.408861076 -455.409614794 -455.409614794 Force two-norm initial, final = 0.424465 0.080065 Force max component initial, final = 0.410946 0.0604975 Final line search alpha, max atom move = 1.26111e-06 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028576 | 0.028576 | 0.028576 | 0.0 | 67.25 Neigh | 0.0097382 | 0.0097382 | 0.0097382 | 0.0 | 22.92 Comm | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.002598 | | | 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: 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 : 62621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62621 -455.39169 -455.39169 102.69984 -0.26561255 56.449224 251.9159 -455.39169 0 62679 -455.3928 -455.3928 19.340036 20.841774 19.41593 17.762403 -455.3928 0 Loop time of 0.0883698 on 1 procs for 58 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.391691009 -455.392798408 -455.392798408 Force two-norm initial, final = 0.323287 0.0478871 Force max component initial, final = 0.310191 0.025666 Final line search alpha, max atom move = 2.97257e-06 7.62939e-08 Iterations, force evaluations = 58 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059138 | 0.059138 | 0.059138 | 0.0 | 66.92 Neigh | 0.020116 | 0.020116 | 0.020116 | 0.0 | 22.76 Comm | 0.0031772 | 0.0031772 | 0.0031772 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.09 Other | | 0.005861 | | | 6.63 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: 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 = 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 : 62679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62679 -455.3863 -455.3863 52.460797 15.473035 31.656341 110.25301 -455.3863 0 62683 -455.38631 -455.38631 14.551952 14.326034 16.142013 13.187809 -455.38631 0 Loop time of 0.023562 on 1 procs for 4 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 = -455.386304421 -455.386307034 -455.386307034 Force two-norm initial, final = 0.145024 0.0408443 Force max component initial, final = 0.135768 0.0198784 Final line search alpha, max atom move = 3.83803e-06 7.62939e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017203 | 0.017203 | 0.017203 | 0.0 | 73.01 Neigh | 0.0037944 | 0.0037944 | 0.0037944 | 0.0 | 16.10 Comm | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001697 | | | 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: 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 : 62683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62683 -455.39093 -455.39093 15.981446 30.812161 15.749477 1.3826984 -455.39093 0 62685 -455.39093 -455.39093 6.2170966 19.611686 5.8156551 -6.7760517 -455.39093 0 Loop time of 0.0180681 on 1 procs for 2 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.390928373 -455.390928563 -455.390928563 Force two-norm initial, final = 0.0479641 0.0344403 Force max component initial, final = 0.0379436 0.0241508 Final line search alpha, max atom move = 6.31812e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015938 | 0.015938 | 0.015938 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.14 Other | | 0.001613 | | | 8.93 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: 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 : 62685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62685 -455.40625 -455.40625 -25.4038 54.713794 -7.6244086 -123.30079 -455.40625 0 62700 -455.40641 -455.40641 9.7602906 10.202672 -23.760775 42.838975 -455.40641 0 Loop time of 0.0369 on 1 procs for 15 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 = -455.406253361 -455.4064095 -455.4064095 Force two-norm initial, final = 0.171077 0.0661174 Force max component initial, final = 0.15184 0.0527602 Final line search alpha, max atom move = 1.44605e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026263 | 0.026263 | 0.026263 | 0.0 | 71.17 Neigh | 0.0066838 | 0.0066838 | 0.0066838 | 0.0 | 18.11 Comm | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002634 | | | 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: 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 : 62700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62700 -455.43142 -455.43142 -57.30202 55.004864 -52.775731 -174.13519 -455.43142 0 62755 -455.43201 -455.43201 11.256657 21.801764 -0.31254148 12.28075 -455.43201 0 Loop time of 0.096766 on 1 procs for 55 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 = -455.431424492 -455.432010769 -455.432010769 Force two-norm initial, final = 0.242883 0.0313942 Force max component initial, final = 0.214433 0.0268434 Final line search alpha, max atom move = 6.21669e-06 1.66877e-07 Iterations, force evaluations = 55 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064684 | 0.064684 | 0.064684 | 0.0 | 66.85 Neigh | 0.021461 | 0.021461 | 0.021461 | 0.0 | 22.18 Comm | 0.0036223 | 0.0036223 | 0.0036223 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.09 Other | | 0.006916 | | | 7.15 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: 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 = 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 : 62755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62755 -455.46526 -455.46526 -92.790583 66.141588 -47.941112 -296.57223 -455.46526 0 62770 -455.46601 -455.46601 88.674932 106.69233 47.224009 112.10846 -455.46601 0 Loop time of 0.032361 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 = -455.465258706 -455.466011196 -455.466011196 Force two-norm initial, final = 0.392646 0.200967 Force max component initial, final = 0.365182 0.138064 Final line search alpha, max atom move = 1.77486e-07 2.45044e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02479 | 0.02479 | 0.02479 | 0.0 | 76.60 Neigh | 0.0040567 | 0.0040567 | 0.0040567 | 0.0 | 12.54 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002409 | | | 7.44 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: 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 : 62770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62770 -455.50547 -455.50547 -49.002935 141.89463 -19.779988 -269.12344 -455.50547 0 62780 -455.50663 -455.50663 77.654475 94.465855 64.616137 73.881433 -455.50663 0 Loop time of 0.0253761 on 1 procs for 10 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 = -455.505472626 -455.506627068 -455.506627068 Force two-norm initial, final = 0.399549 0.180514 Force max component initial, final = 0.331339 0.116274 Final line search alpha, max atom move = 1.9376e-07 2.25293e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018425 | 0.018425 | 0.018425 | 0.0 | 72.61 Neigh | 0.0044279 | 0.0044279 | 0.0044279 | 0.0 | 17.45 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.13 Other | | 0.001623 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62780 -455.5497 -455.5497 -84.257226 118.62191 -19.70323 -351.69036 -455.5497 0 62798 -455.55323 -455.55323 -18.207427 -45.431602 -24.289953 15.099274 -455.55323 0 Loop time of 0.0366368 on 1 procs for 18 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 = -455.549701994 -455.553231655 -455.553231655 Force two-norm initial, final = 0.497803 0.0828363 Force max component initial, final = 0.432953 0.0559129 Final line search alpha, max atom move = 1.00852e-06 5.63896e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026718 | 0.026718 | 0.026718 | 0.0 | 72.93 Neigh | 0.006038 | 0.006038 | 0.006038 | 0.0 | 16.48 Comm | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002559 | | | 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: 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 : 62798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62798 -455.60001 -455.60001 -194.088 -16.190481 -127.24419 -438.82932 -455.60001 0 62800 -455.60014 -455.60014 -46.747389 -70.311305 -74.377254 4.4463919 -455.60014 0 62851 -455.60358 -455.60358 43.058807 47.313353 50.870299 30.99277 -455.60358 0 Loop time of 0.073699 on 1 procs for 53 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 = -455.600013868 -455.603583997 -455.603583997 Force two-norm initial, final = 0.581189 0.0981798 Force max component initial, final = 0.54018 0.0626102 Final line search alpha, max atom move = 1.06715e-06 6.68146e-08 Iterations, force evaluations = 53 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049287 | 0.049287 | 0.049287 | 0.0 | 66.88 Neigh | 0.016943 | 0.016943 | 0.016943 | 0.0 | 22.99 Comm | 0.0026665 | 0.0026665 | 0.0026665 | 0.0 | 3.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.10 Other | | 0.0047 | | | 6.38 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 = 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 : 62851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62851 -455.65024 -455.65024 -126.1721 97.761383 -65.854181 -410.42351 -455.65024 0 62874 -455.65187 -455.65187 23.589043 25.795851 45.720905 -0.74962556 -455.65187 0 Loop time of 0.0407009 on 1 procs for 23 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 = -455.650244287 -455.651872926 -455.651872926 Force two-norm initial, final = 0.542152 0.0706634 Force max component initial, final = 0.505123 0.0562668 Final line search alpha, max atom move = 2.10815e-06 1.18619e-07 Iterations, force evaluations = 23 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027626 | 0.027626 | 0.027626 | 0.0 | 67.87 Neigh | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 21.93 Comm | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002668 | | | 6.56 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: 15600 ave 15600 max 15600 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62874 -455.69214 -455.69214 -119.56923 93.288265 -73.869864 -378.1261 -455.69214 0 62900 -455.69412 -455.69412 -297.61977 -99.346385 -269.70736 -523.80557 -455.69412 0 62904 -455.69433 -455.69433 -41.826361 -37.228437 -62.186787 -26.063858 -455.69433 0 Loop time of 0.0433118 on 1 procs for 30 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 = -455.692135517 -455.694327682 -455.694327682 Force two-norm initial, final = 0.506198 0.102059 Force max component initial, final = 0.465321 0.076523 Final line search alpha, max atom move = 1.43663e-06 1.09935e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033041 | 0.033041 | 0.033041 | 0.0 | 76.29 Neigh | 0.0055149 | 0.0055149 | 0.0055149 | 0.0 | 12.73 Comm | 0.001457 | 0.001457 | 0.001457 | 0.0 | 3.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.00323 | | | 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: 15600 ave 15600 max 15600 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 : 62904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62904 -455.72394 -455.72394 -148.97605 37.044656 -176.63692 -307.3359 -455.72394 0 62915 -455.72441 -455.72441 34.653118 28.767594 42.261813 32.929946 -455.72441 0 Loop time of 0.0234191 on 1 procs for 11 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 = -455.723937662 -455.724412763 -455.724412763 Force two-norm initial, final = 0.446109 0.0802676 Force max component initial, final = 0.37818 0.0520045 Final line search alpha, max atom move = 1.08981e-06 5.66749e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017362 | 0.017362 | 0.017362 | 0.0 | 74.14 Neigh | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 15.47 Comm | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001648 | | | 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: 15600 ave 15600 max 15600 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 : 62915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62915 -455.73713 -455.73713 -15.725327 99.121417 -46.897423 -99.399976 -455.73713 0 62918 -455.73715 -455.73715 26.975016 31.487923 13.344266 36.09286 -455.73715 0 Loop time of 0.0164518 on 1 procs for 3 steps with 116 atoms 121.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.737129481 -455.73714538 -455.73714538 Force two-norm initial, final = 0.190132 0.0819242 Force max component initial, final = 0.122298 0.0444114 Final line search alpha, max atom move = 1.71789e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013174 | 0.013174 | 0.013174 | 0.0 | 80.07 Neigh | 0.001476 | 0.001476 | 0.001476 | 0.0 | 8.97 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001283 | | | 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: 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 : 62918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62918 -455.72999 -455.72999 48.554184 99.854098 -36.880921 82.689374 -455.72999 0 62919 -455.72999 -455.72999 48.554184 99.854098 -36.880921 82.689374 -455.72999 0 Loop time of 0.0192571 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 = -455.729987786 -455.729987786 -455.729987786 Force two-norm initial, final = 0.170471 0.170471 Force max component initial, final = 0.122854 0.122854 Final line search alpha, max atom move = 3.10508e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016249 | 0.016249 | 0.016249 | 0.0 | 84.38 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.75 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001704 | | | 8.85 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62919 -455.70191 -455.70191 144.3687 160.89637 -45.479233 317.68897 -455.70191 0 62931 -455.70224 -455.70224 18.414201 25.893458 8.6809558 20.668188 -455.70224 0 Loop time of 0.029902 on 1 procs for 12 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 = -455.701910113 -455.702238612 -455.702238612 Force two-norm initial, final = 0.446876 0.0500005 Force max component initial, final = 0.390863 0.0318583 Final line search alpha, max atom move = 2.46623e-06 7.85699e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02357 | 0.02357 | 0.02357 | 0.0 | 78.82 Neigh | 0.002902 | 0.002902 | 0.002902 | 0.0 | 9.71 Comm | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002462 | | | 8.23 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 = 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 : 62931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62931 -455.65457 -455.65457 175.87326 61.551068 36.790751 429.27797 -455.65457 0 62960 -455.65614 -455.65614 15.030319 10.716199 9.4151614 24.959598 -455.65614 0 Loop time of 0.057507 on 1 procs for 29 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 = -455.654574545 -455.656141087 -455.656141087 Force two-norm initial, final = 0.553599 0.0416686 Force max component initial, final = 0.528198 0.0307059 Final line search alpha, max atom move = 5.76405e-06 1.7699e-07 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036379 | 0.036379 | 0.036379 | 0.0 | 63.26 Neigh | 0.01497 | 0.01497 | 0.01497 | 0.0 | 26.03 Comm | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.10 Other | | 0.003907 | | | 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: 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 = 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 : 62960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62960 -455.59341 -455.59341 212.85653 6.7545422 64.593384 567.22165 -455.59341 0 62991 -455.59603 -455.59603 8.7264358 1.7520535 1.0680588 23.359195 -455.59603 0 Loop time of 0.0528331 on 1 procs for 31 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 = -455.593411432 -455.596032623 -455.596032623 Force two-norm initial, final = 0.725334 0.0328026 Force max component initial, final = 0.698008 0.0287384 Final line search alpha, max atom move = 1.04397e-05 3.00021e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036628 | 0.036628 | 0.036628 | 0.0 | 69.33 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 19.65 Comm | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003919 | | | 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: 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 = 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 : 62991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62991 -455.52344 -455.52344 227.53768 -41.092868 70.629018 653.07689 -455.52344 0 63000 -455.5264 -455.5264 -84.505103 -54.425199 -104.37156 -94.718544 -455.5264 0 63011 -455.5269 -455.5269 13.292726 19.360658 25.248627 -4.7311065 -455.5269 0 Loop time of 0.0452502 on 1 procs for 20 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 = -455.523439463 -455.526898237 -455.526898237 Force two-norm initial, final = 0.840308 0.0599503 Force max component initial, final = 0.803776 0.0310813 Final line search alpha, max atom move = 1.70722e-06 5.30627e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02962 | 0.02962 | 0.02962 | 0.0 | 65.46 Neigh | 0.010724 | 0.010724 | 0.010724 | 0.0 | 23.70 Comm | 0.001714 | 0.001714 | 0.001714 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003139 | | | 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: 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 = 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 : 63011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63011 -455.44958 -455.44958 247.31491 -37.823523 101.83021 677.93804 -455.44958 0 63080 -455.45591 -455.45591 23.050181 17.719943 10.279529 41.15107 -455.45591 0 Loop time of 0.109491 on 1 procs for 69 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 = -455.449582181 -455.455906955 -455.455906955 Force two-norm initial, final = 0.885556 0.0632089 Force max component initial, final = 0.834507 0.050644 Final line search alpha, max atom move = 1.60036e-06 8.10487e-08 Iterations, force evaluations = 69 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06698 | 0.06698 | 0.06698 | 0.0 | 61.17 Neigh | 0.031164 | 0.031164 | 0.031164 | 0.0 | 28.46 Comm | 0.004298 | 0.004298 | 0.004298 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.08 Other | | 0.006966 | | | 6.36 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: 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 = 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 : 63080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63080 -455.38274 -455.38274 263.24468 -17.080714 87.879698 718.93507 -455.38274 0 63100 -455.38636 -455.38636 -22.149496 -48.234966 107.14053 -125.35406 -455.38636 0 63116 -455.38665 -455.38665 -8.1493399 -12.151276 0.83563673 -13.13238 -455.38665 0 Loop time of 0.067894 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.382739164 -455.386654858 -455.386654858 Force two-norm initial, final = 0.922357 0.0322318 Force max component initial, final = 0.885139 0.0161637 Final line search alpha, max atom move = 7.43777e-06 1.20222e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047757 | 0.047757 | 0.047757 | 0.0 | 70.34 Neigh | 0.012501 | 0.012501 | 0.012501 | 0.0 | 18.41 Comm | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 3.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.11 Other | | 0.00515 | | | 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: 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 = 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 : 63116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63116 -455.41948 -455.41948 -128.18388 -53.448911 19.498192 -350.60092 -455.41948 0 63133 -455.42018 -455.42018 24.154573 15.386792 31.818418 25.258509 -455.42018 0 Loop time of 0.0400851 on 1 procs for 17 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 = -455.419478163 -455.420176671 -455.420176671 Force two-norm initial, final = 0.448302 0.0568067 Force max component initial, final = 0.431746 0.0391735 Final line search alpha, max atom move = 2.50507e-06 9.81326e-08 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028569 | 0.028569 | 0.028569 | 0.0 | 71.27 Neigh | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 17.50 Comm | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.003082 | | | 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: 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 : 63133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63133 -455.35634 -455.35634 252.39018 2.3000443 110.05767 644.81282 -455.35634 0 63192 -455.35981 -455.35981 25.669448 29.36099 -8.176776 55.824129 -455.35981 0 Loop time of 0.0942509 on 1 procs for 59 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 = -455.35633925 -455.359806855 -455.359806855 Force two-norm initial, final = 0.829905 0.0800118 Force max component initial, final = 0.793959 0.0687231 Final line search alpha, max atom move = 1.64401e-06 1.12982e-07 Iterations, force evaluations = 59 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061576 | 0.061576 | 0.061576 | 0.0 | 65.33 Neigh | 0.022486 | 0.022486 | 0.022486 | 0.0 | 23.86 Comm | 0.003413 | 0.003413 | 0.003413 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.006695 | | | 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: 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 = 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 : 63192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63192 -455.30457 -455.30457 236.13932 25.972257 63.072216 619.37349 -455.30457 0 63200 -455.30663 -455.30663 158.95292 48.122129 -17.630921 446.36755 -455.30663 0 63255 -455.30778 -455.30778 13.173963 26.121213 0.5195112 12.881165 -455.30778 0 Loop time of 0.106088 on 1 procs for 63 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 = -455.304567677 -455.307780354 -455.307780354 Force two-norm initial, final = 0.790473 0.0376761 Force max component initial, final = 0.762781 0.03218 Final line search alpha, max atom move = 8.56564e-06 2.75642e-07 Iterations, force evaluations = 63 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063143 | 0.063143 | 0.063143 | 0.0 | 59.52 Neigh | 0.032051 | 0.032051 | 0.032051 | 0.0 | 30.21 Comm | 0.0041137 | 0.0041137 | 0.0041137 | 0.0 | 3.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.07 Other | | 0.006686 | | | 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: 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 = 72 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 : 63255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63255 -455.26298 -455.26298 192.6643 22.257043 63.435515 492.30034 -455.26298 0 63300 -455.26529 -455.26529 8.7903411 98.943655 33.955609 -106.52824 -455.26529 0 63304 -455.26532 -455.26532 12.432433 11.025219 7.6640925 18.607987 -455.26532 0 Loop time of 0.0803311 on 1 procs for 49 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.262981498 -455.265317948 -455.265317948 Force two-norm initial, final = 0.630493 0.0350428 Force max component initial, final = 0.606404 0.0229181 Final line search alpha, max atom move = 6.65797e-06 1.52588e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05235 | 0.05235 | 0.05235 | 0.0 | 65.17 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 24.10 Comm | 0.0030637 | 0.0030637 | 0.0030637 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.09 Other | | 0.005473 | | | 6.81 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 = 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 : 63304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63304 -455.23161 -455.23161 154.88531 7.7004257 60.790001 396.16551 -455.23161 0 63338 -455.23255 -455.23255 11.60013 13.08912 12.682365 9.0289031 -455.23255 0 Loop time of 0.0553401 on 1 procs for 34 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 = -455.231607391 -455.232554037 -455.232554037 Force two-norm initial, final = 0.505513 0.0292417 Force max component initial, final = 0.48807 0.0161293 Final line search alpha, max atom move = 1.07931e-05 1.74085e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036033 | 0.036033 | 0.036033 | 0.0 | 65.11 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 25.08 Comm | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.11 Other | | 0.003399 | | | 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: 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 : 63338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63338 -455.20921 -455.20921 114.63526 12.148022 52.917598 278.84016 -455.20921 0 63372 -455.20996 -455.20996 22.77696 26.626536 18.405531 23.298812 -455.20996 0 Loop time of 0.056298 on 1 procs for 34 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 = -455.209205833 -455.209964796 -455.209964796 Force two-norm initial, final = 0.360959 0.0539715 Force max component initial, final = 0.34357 0.0328128 Final line search alpha, max atom move = 3.45782e-06 1.13461e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041443 | 0.041443 | 0.041443 | 0.0 | 73.61 Neigh | 0.008765 | 0.008765 | 0.008765 | 0.0 | 15.57 Comm | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.004201 | | | 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: 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 : 63372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63372 -455.19766 -455.19766 81.728281 29.761259 41.978971 173.44461 -455.19766 0 63400 -455.19812 -455.19812 -22.173175 -45.364167 -27.568856 6.4134974 -455.19812 0 63406 -455.19812 -455.19812 13.163653 17.325145 -4.6010982 26.766912 -455.19812 0 Loop time of 0.06867 on 1 procs for 34 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 = -455.19766192 -455.198122136 -455.198122136 Force two-norm initial, final = 0.230953 0.0451465 Force max component initial, final = 0.213727 0.0329829 Final line search alpha, max atom move = 4.62628e-06 1.52588e-07 Iterations, force evaluations = 34 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043275 | 0.043275 | 0.043275 | 0.0 | 63.02 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 26.39 Comm | 0.0026574 | 0.0026574 | 0.0026574 | 0.0 | 3.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004554 | | | 6.63 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 = 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 : 63406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63406 -455.19705 -455.19705 24.256281 23.742468 -0.72776006 49.754135 -455.19705 0 63407 -455.19705 -455.19705 24.256281 23.742468 -0.72776006 49.754135 -455.19705 0 Loop time of 0.018775 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.197048845 -455.197048845 -455.197048845 Force two-norm initial, final = 0.0725501 0.0725501 Force max component initial, final = 0.0613132 0.0613132 Final line search alpha, max atom move = 1.24433e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015863 | 0.015863 | 0.015863 | 0.0 | 84.49 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.75 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001638 | | | 8.73 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63407 -455.20695 -455.20695 -12.997016 32.142764 -17.4449 -53.688912 -455.20695 0 63422 -455.20702 -455.20702 14.036758 21.133575 -1.1332941 22.109993 -455.20702 0 Loop time of 0.0313089 on 1 procs for 15 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 = -455.20695294 -455.207023175 -455.207023175 Force two-norm initial, final = 0.0834718 0.0414837 Force max component initial, final = 0.0661621 0.0272475 Final line search alpha, max atom move = 5.60008e-06 1.52588e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022232 | 0.022232 | 0.022232 | 0.0 | 71.01 Neigh | 0.0059156 | 0.0059156 | 0.0059156 | 0.0 | 18.89 Comm | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002007 | | | 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: 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 = 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 : 63422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63422 -455.22719 -455.22719 -68.702317 30.264854 -36.115614 -200.25619 -455.22719 0 63445 -455.2275 -455.2275 -5.0639543 -12.497423 -5.3264207 2.631981 -455.2275 0 Loop time of 0.04901 on 1 procs for 23 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 = -455.227185415 -455.227499858 -455.227499858 Force two-norm initial, final = 0.261068 0.0239072 Force max component initial, final = 0.246774 0.0153981 Final line search alpha, max atom move = 1.21909e-05 1.87717e-07 Iterations, force evaluations = 23 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033883 | 0.033883 | 0.033883 | 0.0 | 69.13 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 20.73 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003168 | | | 6.46 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: 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 = 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 : 63445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63445 -455.25697 -455.25697 -127.20237 -3.7558957 -54.192665 -323.65853 -455.25697 0 63461 -455.25766 -455.25766 71.691488 66.055801 84.648183 64.370482 -455.25766 0 Loop time of 0.0375049 on 1 procs for 16 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.256968044 -455.257655336 -455.257655336 Force two-norm initial, final = 0.416916 0.160613 Force max component initial, final = 0.398817 0.10429 Final line search alpha, max atom move = 2.32688e-07 2.42669e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028145 | 0.028145 | 0.028145 | 0.0 | 75.04 Neigh | 0.0053642 | 0.0053642 | 0.0053642 | 0.0 | 14.30 Comm | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002716 | | | 7.24 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: 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 = 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 : 63461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63461 -455.29501 -455.29501 -83.465376 70.825969 25.995348 -347.21745 -455.29501 0 63477 -455.29752 -455.29752 74.483154 107.14339 51.06531 65.240761 -455.29752 0 Loop time of 0.0346639 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 = -455.295005792 -455.29752321 -455.29752321 Force two-norm initial, final = 0.467227 0.170171 Force max component initial, final = 0.427784 0.131979 Final line search alpha, max atom move = 2.44975e-07 3.23315e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026405 | 0.026405 | 0.026405 | 0.0 | 76.17 Neigh | 0.0045805 | 0.0045805 | 0.0045805 | 0.0 | 13.21 Comm | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Other | | 0.002474 | | | 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: 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 = 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 : 63477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63477 -455.34352 -455.34352 -112.71445 106.01808 -15.096937 -429.0645 -455.34352 0 63487 -455.3452 -455.3452 60.433177 70.496021 72.520772 38.282737 -455.3452 0 Loop time of 0.0285759 on 1 procs for 10 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 = -455.343515459 -455.345196671 -455.345196671 Force two-norm initial, final = 0.568327 0.15385 Force max component initial, final = 0.52854 0.0893203 Final line search alpha, max atom move = 3.15173e-07 2.81514e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023148 | 0.023148 | 0.023148 | 0.0 | 81.00 Neigh | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 7.94 Comm | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002228 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 63487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63487 -455.39651 -455.39651 -145.65676 63.299097 2.0980795 -502.36746 -455.39651 0 63500 -455.40124 -455.40124 365.93455 333.35647 496.82372 267.62346 -455.40124 0 63541 -455.40377 -455.40377 2.1089837 31.969811 -47.039956 21.397097 -455.40377 0 Loop time of 0.0849671 on 1 procs for 54 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 = -455.396506112 -455.403767349 -455.403767349 Force two-norm initial, final = 0.665662 0.0792412 Force max component initial, final = 0.618751 0.0579213 Final line search alpha, max atom move = 1.26503e-06 7.32724e-08 Iterations, force evaluations = 54 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0599 | 0.0599 | 0.0599 | 0.0 | 70.50 Neigh | 0.016017 | 0.016017 | 0.016017 | 0.0 | 18.85 Comm | 0.0029275 | 0.0029275 | 0.0029275 | 0.0 | 3.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.00603 | | | 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 = 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 : 63541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63541 -455.46363 -455.46363 -218.97373 43.311566 -123.35842 -576.87433 -455.46363 0 63600 -455.46753 -455.46753 5.3550704 -16.80621 50.307162 -17.435741 -455.46753 0 63609 -455.46763 -455.46763 -7.4924619 -14.987025 0.88337726 -8.3737381 -455.46763 0 Loop time of 0.103875 on 1 procs for 68 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 = -455.463625442 -455.467627036 -455.467627036 Force two-norm initial, final = 0.754663 0.0274355 Force max component initial, final = 0.710389 0.0184474 Final line search alpha, max atom move = 1.02002e-05 1.88167e-07 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068544 | 0.068544 | 0.068544 | 0.0 | 65.99 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 22.95 Comm | 0.0043857 | 0.0043857 | 0.0043857 | 0.0 | 4.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.09 Other | | 0.006999 | | | 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: 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63609 -455.53062 -455.53062 -225.40472 18.742927 -78.007378 -616.9497 -455.53062 0 63641 -455.53371 -455.53371 7.2629318 27.00005 -34.045237 28.833982 -455.53371 0 Loop time of 0.056843 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 = -455.530618714 -455.533707115 -455.533707115 Force two-norm initial, final = 0.789295 0.0730364 Force max component initial, final = 0.759593 0.0419054 Final line search alpha, max atom move = 1.47229e-06 6.1697e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043153 | 0.043153 | 0.043153 | 0.0 | 75.92 Neigh | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 13.04 Comm | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.09 Other | | 0.004426 | | | 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: 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 = 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 : 63641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63641 -455.59383 -455.59383 -200.26854 60.003332 -110.82101 -549.98796 -455.59383 0 63663 -455.59674 -455.59674 57.123709 75.545147 54.652463 41.173516 -455.59674 0 Loop time of 0.046803 on 1 procs for 22 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 = -455.593826002 -455.596744201 -455.596744201 Force two-norm initial, final = 0.723198 0.132183 Force max component initial, final = 0.677023 0.0929517 Final line search alpha, max atom move = 5.33838e-07 4.96212e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031601 | 0.031601 | 0.031601 | 0.0 | 67.52 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 22.05 Comm | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003191 | | | 6.82 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: 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 = 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 : 63663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63663 -455.6487 -455.6487 -133.68125 81.01515 -12.206576 -469.85233 -455.6487 0 63700 -455.6527 -455.6527 167.32076 274.21431 151.27158 76.476393 -455.6527 0 63716 -455.65332 -455.65332 -24.794739 -26.220713 -35.633235 -12.53027 -455.65332 0 Loop time of 0.0832109 on 1 procs for 53 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 = -455.648697224 -455.653315986 -455.653315986 Force two-norm initial, final = 0.612685 0.0635731 Force max component initial, final = 0.578265 0.0438496 Final line search alpha, max atom move = 1.82567e-06 8.0055e-08 Iterations, force evaluations = 53 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056633 | 0.056633 | 0.056633 | 0.0 | 68.06 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 21.70 Comm | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 3.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.005497 | | | 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 = 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 : 63716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63716 -455.69397 -455.69397 -188.0066 -55.227555 -82.058363 -426.73388 -455.69397 0 63748 -455.69608 -455.69608 36.219503 43.211937 14.218009 51.228564 -455.69608 0 Loop time of 0.0531209 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 = -455.693967995 -455.69607933 -455.69607933 Force two-norm initial, final = 0.555635 0.0932826 Force max component initial, final = 0.52514 0.0630531 Final line search alpha, max atom move = 1.21e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036085 | 0.036085 | 0.036085 | 0.0 | 67.93 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 22.21 Comm | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003357 | | | 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 = 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 : 63748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63748 -455.7197 -455.7197 -72.216175 -8.9088721 2.7930397 -210.53269 -455.7197 0 63759 -455.72047 -455.72047 41.499338 23.959917 30.89079 69.647307 -455.72047 0 Loop time of 0.0309741 on 1 procs for 11 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 = -455.719702415 -455.720474381 -455.720474381 Force two-norm initial, final = 0.281672 0.109717 Force max component initial, final = 0.259042 0.0857065 Final line search alpha, max atom move = 8.90177e-07 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022395 | 0.022395 | 0.022395 | 0.0 | 72.30 Neigh | 0.0052991 | 0.0052991 | 0.0052991 | 0.0 | 17.11 Comm | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.0022 | | | 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: 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 = 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 : 63759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63759 -455.72426 -455.72426 6.8623514 -35.094391 63.821257 -8.1398122 -455.72426 0 63787 -455.72594 -455.72594 42.970004 48.759769 36.923682 43.226559 -455.72594 0 Loop time of 0.050276 on 1 procs for 28 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 = -455.724261865 -455.725939673 -455.725939673 Force two-norm initial, final = 0.109609 0.0987971 Force max component initial, final = 0.0785202 0.0599913 Final line search alpha, max atom move = 6.73681e-07 4.0415e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033326 | 0.033326 | 0.033326 | 0.0 | 66.29 Neigh | 0.01208 | 0.01208 | 0.01208 | 0.0 | 24.03 Comm | 0.0017667 | 0.0017667 | 0.0017667 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003068 | | | 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: 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 : 63787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63787 -455.70914 -455.70914 84.601801 -16.380485 114.98359 155.2023 -455.70914 0 63800 -455.70951 -455.70951 28.36475 -3.2156451 -9.3434651 97.653359 -455.70951 0 63824 -455.71019 -455.71019 0.78593985 14.040402 -16.880926 5.1983436 -455.71019 0 Loop time of 0.0642021 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.709140751 -455.710192436 -455.710192436 Force two-norm initial, final = 0.249236 0.0346303 Force max component initial, final = 0.190941 0.0207667 Final line search alpha, max atom move = 7.14242e-06 1.48324e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042648 | 0.042648 | 0.042648 | 0.0 | 66.43 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 23.09 Comm | 0.002337 | 0.002337 | 0.002337 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004325 | | | 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 = 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 : 63824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63824 -455.67519 -455.67519 105.29008 -60.862087 91.766123 284.96621 -455.67519 0 63841 -455.67603 -455.67603 27.435212 20.101747 45.731645 16.472245 -455.67603 0 Loop time of 0.0357151 on 1 procs for 17 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 = -455.675188711 -455.676034817 -455.676034817 Force two-norm initial, final = 0.392717 0.0664866 Force max component initial, final = 0.350604 0.056267 Final line search alpha, max atom move = 2.51874e-06 1.41722e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024913 | 0.024913 | 0.024913 | 0.0 | 69.75 Neigh | 0.0070088 | 0.0070088 | 0.0070088 | 0.0 | 19.62 Comm | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002521 | | | 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: 15624 ave 15624 max 15624 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 : 63841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63841 -455.62737 -455.62737 177.37427 -63.179682 169.07591 426.22659 -455.62737 0 63880 -455.62929 -455.62929 33.296123 43.254751 27.397534 29.236085 -455.62929 0 Loop time of 0.0582871 on 1 procs for 39 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 = -455.627373478 -455.629292432 -455.629292432 Force two-norm initial, final = 0.589977 0.0730956 Force max component initial, final = 0.524433 0.0532424 Final line search alpha, max atom move = 2.08622e-06 1.11075e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038409 | 0.038409 | 0.038409 | 0.0 | 65.90 Neigh | 0.013915 | 0.013915 | 0.013915 | 0.0 | 23.87 Comm | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.003786 | | | 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: 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 = 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 : 63880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63880 -455.57352 -455.57352 214.10978 -28.210237 150.10537 520.4342 -455.57352 0 63900 -455.57552 -455.57552 -6.3852203 -99.856641 17.104525 63.596456 -455.57552 0 63907 -455.57557 -455.57557 11.143967 -20.820308 28.720109 25.5321 -455.57557 0 Loop time of 0.047399 on 1 procs for 27 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 = -455.573524302 -455.575573281 -455.575573281 Force two-norm initial, final = 0.688166 0.0597787 Force max component initial, final = 0.640416 0.0353465 Final line search alpha, max atom move = 2.38454e-06 8.42852e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030833 | 0.030833 | 0.030833 | 0.0 | 65.05 Neigh | 0.01178 | 0.01178 | 0.01178 | 0.0 | 24.85 Comm | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 3.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.002951 | | | 6.23 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: 15624 ave 15624 max 15624 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 : 63907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63907 -455.51823 -455.51823 210.01466 -67.781374 141.69569 556.12968 -455.51823 0 63951 -455.52114 -455.52114 13.64312 22.628422 -2.2294236 20.530361 -455.52114 0 Loop time of 0.076817 on 1 procs for 44 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 = -455.518225743 -455.521144579 -455.521144579 Force two-norm initial, final = 0.731438 0.0404412 Force max component initial, final = 0.684442 0.0278612 Final line search alpha, max atom move = 5.47671e-06 1.52588e-07 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048999 | 0.048999 | 0.048999 | 0.0 | 63.79 Neigh | 0.019943 | 0.019943 | 0.019943 | 0.0 | 25.96 Comm | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.10 Other | | 0.004968 | | | 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 = 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 : 63951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63951 -455.46741 -455.46741 209.9898 -6.8177508 94.393584 542.39357 -455.46741 0 64000 -455.47021 -455.47021 -60.425298 -96.644234 -76.006666 -8.6249931 -455.47021 0 64019 -455.47033 -455.47033 30.761936 6.5083923 30.689353 55.088064 -455.47033 0 Loop time of 0.1015 on 1 procs for 68 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 = -455.467409273 -455.470334185 -455.470334185 Force two-norm initial, final = 0.699656 0.0818109 Force max component initial, final = 0.667638 0.0677957 Final line search alpha, max atom move = 1.74625e-06 1.18388e-07 Iterations, force evaluations = 68 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06574 | 0.06574 | 0.06574 | 0.0 | 64.77 Neigh | 0.02566 | 0.02566 | 0.02566 | 0.0 | 25.28 Comm | 0.0036447 | 0.0036447 | 0.0036447 | 0.0 | 3.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.07 Other | | 0.006362 | | | 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: 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 = 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 : 64019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64019 -455.42331 -455.42331 205.22864 -21.562159 107.71594 529.53215 -455.42331 0 64075 -455.42567 -455.42567 11.841912 11.860058 12.540247 11.125431 -455.42567 0 Loop time of 0.0819509 on 1 procs for 56 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 = -455.423314784 -455.425668484 -455.425668484 Force two-norm initial, final = 0.686454 0.0281781 Force max component initial, final = 0.651901 0.0154412 Final line search alpha, max atom move = 1.03579e-05 1.59938e-07 Iterations, force evaluations = 56 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05148 | 0.05148 | 0.05148 | 0.0 | 62.82 Neigh | 0.022517 | 0.022517 | 0.022517 | 0.0 | 27.48 Comm | 0.0030465 | 0.0030465 | 0.0030465 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.07 Other | | 0.004851 | | | 5.92 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 = 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 : 64075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64075 -455.38743 -455.38743 151.82607 -19.574093 68.517975 406.53433 -455.38743 0 64095 -455.38849 -455.38849 12.881389 5.6894302 8.8471593 24.107577 -455.38849 0 Loop time of 0.0406182 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 = -455.387429917 -455.388490529 -455.388490529 Force two-norm initial, final = 0.522165 0.0402402 Force max component initial, final = 0.500559 0.0296784 Final line search alpha, max atom move = 5.14138e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028632 | 0.028632 | 0.028632 | 0.0 | 70.49 Neigh | 0.0078783 | 0.0078783 | 0.0078783 | 0.0 | 19.40 Comm | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002696 | | | 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: 15624 ave 15624 max 15624 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 : 64095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64095 -455.35951 -455.35951 117.08731 -25.516596 47.23262 329.54591 -455.35951 0 64100 -455.35972 -455.35972 290.52282 168.77716 123.4025 579.38881 -455.35972 0 64129 -455.36076 -455.36076 20.794584 37.644841 29.044669 -4.3057571 -455.36076 0 Loop time of 0.0524528 on 1 procs for 34 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 = -455.359508596 -455.360762378 -455.360762378 Force two-norm initial, final = 0.424689 0.0668784 Force max component initial, final = 0.40581 0.0463661 Final line search alpha, max atom move = 2.10367e-06 9.7539e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034621 | 0.034621 | 0.034621 | 0.0 | 66.00 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 24.30 Comm | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003137 | | | 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 = 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 : 64129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64129 -455.34271 -455.34271 87.512591 16.262155 51.546518 194.7291 -455.34271 0 64171 -455.34378 -455.34378 20.13289 34.297947 3.530828 22.569895 -455.34378 0 Loop time of 0.0686591 on 1 procs for 42 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 = -455.342709918 -455.343777641 -455.343777641 Force two-norm initial, final = 0.261861 0.0544485 Force max component initial, final = 0.239814 0.0422432 Final line search alpha, max atom move = 3.06292e-06 1.29388e-07 Iterations, force evaluations = 42 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047315 | 0.047315 | 0.047315 | 0.0 | 68.91 Neigh | 0.014048 | 0.014048 | 0.014048 | 0.0 | 20.46 Comm | 0.002388 | 0.002388 | 0.002388 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004848 | | | 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: 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 = 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 : 64171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64171 -455.33742 -455.33742 51.286155 30.82575 13.410133 109.62258 -455.33742 0 64172 -455.33742 -455.33742 51.286155 30.82575 13.410133 109.62258 -455.33742 0 Loop time of 0.0173678 on 1 procs for 1 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 = -455.337424077 -455.337424077 -455.337424077 Force two-norm initial, final = 0.14332 0.14332 Force max component initial, final = 0.135012 0.135012 Final line search alpha, max atom move = 5.65089e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014338 | 0.014338 | 0.014338 | 0.0 | 82.56 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 6.35 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.00141 | | | 8.12 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 : 64172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64172 -455.34263 -455.34263 48.797148 46.947839 12.387013 87.056592 -455.34263 0 64173 -455.34263 -455.34263 48.797148 46.947839 12.387013 87.056592 -455.34263 0 Loop time of 0.018688 on 1 procs for 1 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 = -455.342633206 -455.342633206 -455.342633206 Force two-norm initial, final = 0.124417 0.124417 Force max component initial, final = 0.10722 0.10722 Final line search alpha, max atom move = 7.11566e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01539 | 0.01539 | 0.01539 | 0.0 | 82.35 Neigh | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 5.83 Comm | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001634 | | | 8.74 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 : 64173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64173 -455.35891 -455.35891 11.673267 79.513722 -0.30275964 -44.191162 -455.35891 0 64182 -455.35904 -455.35904 2.7933593 -1.1867474 -20.270827 29.837652 -455.35904 0 Loop time of 0.030973 on 1 procs for 9 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 = -455.358912126 -455.359035576 -455.359035576 Force two-norm initial, final = 0.120666 0.0472367 Force max component initial, final = 0.0979299 0.0367513 Final line search alpha, max atom move = 5.03593e-06 1.85077e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020803 | 0.020803 | 0.020803 | 0.0 | 67.16 Neigh | 0.0068054 | 0.0068054 | 0.0068054 | 0.0 | 21.97 Comm | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.00219 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64182 -455.38512 -455.38512 -70.824084 38.71933 -46.695714 -204.49587 -455.38512 0 64200 -455.3856 -455.3856 162.54308 109.61505 244.9238 133.0904 -455.3856 0 64205 -455.38565 -455.38565 9.3219458 10.869098 -3.444206 20.540946 -455.38565 0 Loop time of 0.0511119 on 1 procs for 23 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 = -455.385122529 -455.385650656 -455.385650656 Force two-norm initial, final = 0.274561 0.0350297 Force max component initial, final = 0.251858 0.0253003 Final line search alpha, max atom move = 8.92507e-06 2.25807e-07 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037333 | 0.037333 | 0.037333 | 0.0 | 73.04 Neigh | 0.0079861 | 0.0079861 | 0.0079861 | 0.0 | 15.62 Comm | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003885 | | | 7.60 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64205 -455.42033 -455.42033 -101.68274 49.2978 -46.580832 -307.76519 -455.42033 0 64220 -455.42104 -455.42104 7.7550833 -3.2845021 -1.2726649 27.822417 -455.42104 0 Loop time of 0.028357 on 1 procs for 15 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 = -455.420329248 -455.421043296 -455.421043296 Force two-norm initial, final = 0.399748 0.0446133 Force max component initial, final = 0.379016 0.0342693 Final line search alpha, max atom move = 4.45261e-06 1.52588e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021755 | 0.021755 | 0.021755 | 0.0 | 76.72 Neigh | 0.0036764 | 0.0036764 | 0.0036764 | 0.0 | 12.96 Comm | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001944 | | | 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: 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 = 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 : 64220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64220 -455.4622 -455.4622 -137.53811 25.562773 -61.994014 -376.18308 -455.4622 0 64251 -455.46407 -455.46407 12.376859 6.3553039 6.7895138 23.985759 -455.46407 0 Loop time of 0.0567021 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 = -455.462203743 -455.464066584 -455.464066584 Force two-norm initial, final = 0.489645 0.0398548 Force max component initial, final = 0.463232 0.0295405 Final line search alpha, max atom move = 5.16539e-06 1.52588e-07 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039109 | 0.039109 | 0.039109 | 0.0 | 68.97 Neigh | 0.011479 | 0.011479 | 0.011479 | 0.0 | 20.24 Comm | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.12 Other | | 0.004018 | | | 7.09 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: 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 = 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 : 64251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64251 -455.51055 -455.51055 -159.71372 26.775051 -71.762094 -434.15413 -455.51055 0 64287 -455.51306 -455.51306 108.17012 69.537255 121.03217 133.94095 -455.51306 0 Loop time of 0.066525 on 1 procs for 36 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 = -455.510546439 -455.513061371 -455.513061371 Force two-norm initial, final = 0.566512 0.239193 Force max component initial, final = 0.534551 0.164939 Final line search alpha, max atom move = 1.51802e-07 2.5038e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046206 | 0.046206 | 0.046206 | 0.0 | 69.46 Neigh | 0.013091 | 0.013091 | 0.013091 | 0.0 | 19.68 Comm | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.00477 | | | 7.17 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 = 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 : 64287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64287 -455.56323 -455.56323 -77.864332 94.397844 26.669831 -354.66067 -455.56323 0 64300 -455.56522 -455.56522 -6.879983 133.7761 -39.233228 -115.18282 -455.56522 0 64309 -455.56547 -455.56547 56.011287 75.895099 73.879443 18.259318 -455.56547 0 Loop time of 0.0417259 on 1 procs for 22 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 = -455.563229074 -455.56547473 -455.56547473 Force two-norm initial, final = 0.479309 0.138415 Force max component initial, final = 0.436587 0.0934052 Final line search alpha, max atom move = 5.98311e-07 5.58854e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0283 | 0.0283 | 0.0283 | 0.0 | 67.82 Neigh | 0.0092266 | 0.0092266 | 0.0092266 | 0.0 | 22.11 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002656 | | | 6.37 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: 15600 ave 15600 max 15600 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 : 64309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64309 -455.61583 -455.61583 -124.57174 119.73424 -31.897301 -461.55216 -455.61583 0 64359 -455.61888 -455.61888 24.56633 10.204634 36.431992 27.062365 -455.61888 0 Loop time of 0.0765431 on 1 procs for 50 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.615825127 -455.618881561 -455.618881561 Force two-norm initial, final = 0.605672 0.0609956 Force max component initial, final = 0.568103 0.0448379 Final line search alpha, max atom move = 1.69943e-06 7.6199e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050113 | 0.050113 | 0.050113 | 0.0 | 65.47 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 23.58 Comm | 0.0027528 | 0.0027528 | 0.0027528 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.10 Other | | 0.005553 | | | 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 = 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 : 64359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64359 -455.66495 -455.66495 -137.09088 70.710397 -74.832015 -407.15101 -455.66495 0 64381 -455.66649 -455.66649 -6.4981206 42.588656 -42.071733 -20.011284 -455.66649 0 Loop time of 0.048418 on 1 procs for 22 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 = -455.664947518 -455.666486752 -455.666486752 Force two-norm initial, final = 0.534747 0.0833053 Force max component initial, final = 0.501081 0.0523998 Final line search alpha, max atom move = 1.456e-06 7.62939e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032066 | 0.032066 | 0.032066 | 0.0 | 66.23 Neigh | 0.011022 | 0.011022 | 0.011022 | 0.0 | 22.76 Comm | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003482 | | | 7.19 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 = 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 : 64381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64381 -455.70218 -455.70218 -137.18603 99.067252 -146.85997 -363.76538 -455.70218 0 64400 -455.70324 -455.70324 38.070737 29.488343 51.65613 33.067737 -455.70324 0 Loop time of 0.039789 on 1 procs for 19 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 = -455.702177585 -455.703237891 -455.703237891 Force two-norm initial, final = 0.508902 0.0968068 Force max component initial, final = 0.447641 0.0635687 Final line search alpha, max atom move = 1.20018e-06 7.62939e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03048 | 0.03048 | 0.03048 | 0.0 | 76.60 Neigh | 0.0048516 | 0.0048516 | 0.0048516 | 0.0 | 12.19 Comm | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.003159 | | | 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 = 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 : 64400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64400 -455.72374 -455.72374 -44.362019 75.633259 -31.644327 -177.07499 -455.72374 0 64451 -455.72542 -455.72542 24.052144 15.596966 21.319311 35.240154 -455.72542 0 Loop time of 0.0694411 on 1 procs for 51 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 = -455.723739753 -455.725422064 -455.725422064 Force two-norm initial, final = 0.247905 0.0603591 Force max component initial, final = 0.217877 0.0433654 Final line search alpha, max atom move = 1.75933e-06 7.62939e-08 Iterations, force evaluations = 51 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04877 | 0.04877 | 0.04877 | 0.0 | 70.23 Neigh | 0.013251 | 0.013251 | 0.013251 | 0.0 | 19.08 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.10 Other | | 0.004909 | | | 7.07 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 = 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 : 64451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64451 -455.72674 -455.72674 9.6720031 57.178636 -25.10071 -3.0619169 -455.72674 0 64452 -455.72674 -455.72674 9.6720031 57.178636 -25.10071 -3.0619169 -455.72674 0 Loop time of 0.01917 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 = -455.726740924 -455.726740924 -455.726740924 Force two-norm initial, final = 0.0825194 0.0825194 Force max component initial, final = 0.0703502 0.0703502 Final line search alpha, max atom move = 1.08449e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016769 | 0.016769 | 0.016769 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001835 | | | 9.57 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64452 -455.707 -455.707 72.158783 93.556233 -27.270839 150.19095 -455.707 0 64455 -455.70701 -455.70701 48.669211 60.565836 34.390855 51.050943 -455.70701 0 Loop time of 0.0242 on 1 procs for 3 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 = -455.707003163 -455.707014518 -455.707014518 Force two-norm initial, final = 0.224835 0.115129 Force max component initial, final = 0.184789 0.0745164 Final line search alpha, max atom move = 7.16877e-07 5.34191e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019111 | 0.019111 | 0.019111 | 0.0 | 78.97 Neigh | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 9.04 Comm | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002126 | | | 8.79 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: 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 : 64455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64455 -455.66645 -455.66645 180.15438 78.23776 72.244456 389.98094 -455.66645 0 64477 -455.66843 -455.66843 4.5748374 3.8017951 14.521152 -4.5984343 -455.66843 0 Loop time of 0.0387921 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 = -455.666450849 -455.668431758 -455.668431758 Force two-norm initial, final = 0.523262 0.0288217 Force max component initial, final = 0.479823 0.0178693 Final line search alpha, max atom move = 8.53913e-06 1.52588e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025064 | 0.025064 | 0.025064 | 0.0 | 64.61 Neigh | 0.009798 | 0.009798 | 0.009798 | 0.0 | 25.26 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.002413 | | | 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: 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 : 64477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64477 -455.61233 -455.61233 179.42135 -13.498681 78.875598 472.88714 -455.61233 0 64500 -455.61443 -455.61443 27.563468 30.671979 30.973611 21.044816 -455.61443 0 Loop time of 0.039887 on 1 procs for 23 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 = -455.612333314 -455.614428899 -455.614428899 Force two-norm initial, final = 0.6129 0.0677187 Force max component initial, final = 0.581901 0.0381185 Final line search alpha, max atom move = 2.22242e-06 8.47153e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026474 | 0.026474 | 0.026474 | 0.0 | 66.37 Neigh | 0.0094268 | 0.0094268 | 0.0094268 | 0.0 | 23.63 Comm | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.002474 | | | 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: 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 = 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 : 64500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64500 -455.54678 -455.54678 231.56509 -19.627396 111.88161 602.44106 -455.54678 0 64527 -455.55063 -455.55063 30.525045 40.6072 36.341208 14.626726 -455.55063 0 Loop time of 0.044769 on 1 procs for 27 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 = -455.546783138 -455.550628333 -455.550628333 Force two-norm initial, final = 0.786145 0.0774953 Force max component initial, final = 0.741403 0.0499955 Final line search alpha, max atom move = 1.52602e-06 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029053 | 0.029053 | 0.029053 | 0.0 | 64.90 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 24.97 Comm | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.002816 | | | 6.29 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: 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 = 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 : 64527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64527 -455.47844 -455.47844 249.54944 -20.43672 120.97017 648.11488 -455.47844 0 64586 -455.48342 -455.48342 6.154015 16.935248 8.3589903 -6.8321936 -455.48342 0 Loop time of 0.085238 on 1 procs for 59 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.478439731 -455.483415318 -455.483415318 Force two-norm initial, final = 0.840529 0.0286023 Force max component initial, final = 0.797735 0.0208543 Final line search alpha, max atom move = 7.62939e-06 1.59105e-07 Iterations, force evaluations = 59 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055422 | 0.055422 | 0.055422 | 0.0 | 65.02 Neigh | 0.021169 | 0.021169 | 0.021169 | 0.0 | 24.84 Comm | 0.0031862 | 0.0031862 | 0.0031862 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.10 Other | | 0.005379 | | | 6.31 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: 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 = 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 : 64586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64586 -455.41339 -455.41339 234.984 -22.222677 91.149236 636.02543 -455.41339 0 64600 -455.4165 -455.4165 320.0015 255.39279 416.94938 287.66234 -455.4165 0 64621 -455.41696 -455.41696 22.059839 25.119277 19.065503 21.994737 -455.41696 0 Loop time of 0.0575178 on 1 procs for 35 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 = -455.413385176 -455.416958721 -455.416958721 Force two-norm initial, final = 0.82138 0.0530467 Force max component initial, final = 0.783004 0.0309365 Final line search alpha, max atom move = 3.79249e-06 1.17326e-07 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036599 | 0.036599 | 0.036599 | 0.0 | 63.63 Neigh | 0.014929 | 0.014929 | 0.014929 | 0.0 | 25.96 Comm | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.10 Other | | 0.003691 | | | 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: 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 : 64621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64621 -455.45213 -455.45213 -106.9147 -19.762208 38.004996 -338.9869 -455.45213 0 64637 -455.45302 -455.45302 3.4676984 7.270515 8.7898703 -5.65729 -455.45302 0 Loop time of 0.0282731 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 = -455.452127226 -455.453020059 -455.453020059 Force two-norm initial, final = 0.433638 0.0250936 Force max component initial, final = 0.417397 0.0108207 Final line search alpha, max atom move = 1.23406e-05 1.33533e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022316 | 0.022316 | 0.022316 | 0.0 | 78.93 Neigh | 0.0029788 | 0.0029788 | 0.0029788 | 0.0 | 10.54 Comm | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002095 | | | 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 = 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 : 64637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64637 -455.39124 -455.39124 222.07977 -12.103329 91.198425 587.1442 -455.39124 0 64686 -455.39433 -455.39433 50.351802 65.363228 43.548478 42.143701 -455.39433 0 Loop time of 0.087774 on 1 procs for 49 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.391243051 -455.394330622 -455.394330622 Force two-norm initial, final = 0.75956 0.116626 Force max component initial, final = 0.722885 0.0805031 Final line search alpha, max atom move = 7.4004e-07 5.95755e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056321 | 0.056321 | 0.056321 | 0.0 | 64.17 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 25.42 Comm | 0.0032113 | 0.0032113 | 0.0032113 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.08 Other | | 0.005856 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 64686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64686 -455.34078 -455.34078 251.02501 55.766625 115.14648 582.16191 -455.34078 0 64700 -455.34262 -455.34262 12.244706 80.818283 -142.33455 98.250389 -455.34262 0 64741 -455.34357 -455.34357 71.945863 77.757414 78.594721 59.485455 -455.34357 0 Loop time of 0.0977991 on 1 procs for 55 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 = -455.340780537 -455.343574595 -455.343574595 Force two-norm initial, final = 0.749455 0.156468 Force max component initial, final = 0.716864 0.0968027 Final line search alpha, max atom move = 2.88039e-07 2.7883e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055123 | 0.055123 | 0.055123 | 0.0 | 56.36 Neigh | 0.033002 | 0.033002 | 0.033002 | 0.0 | 33.74 Comm | 0.0038998 | 0.0038998 | 0.0038998 | 0.0 | 3.99 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.08 Other | | 0.005677 | | | 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: 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 = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64741 -455.29933 -455.29933 241.88183 65.766037 138.00457 521.87489 -455.29933 0 64797 -455.30145 -455.30145 4.5551807 7.8998143 -0.30140819 6.0671362 -455.30145 0 Loop time of 0.080075 on 1 procs for 56 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 = -455.299330069 -455.301454757 -455.301454757 Force two-norm initial, final = 0.685218 0.0175286 Force max component initial, final = 0.642729 0.00973204 Final line search alpha, max atom move = 3.05176e-05 2.96998e-07 Iterations, force evaluations = 56 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055023 | 0.055023 | 0.055023 | 0.0 | 68.71 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 20.87 Comm | 0.0027843 | 0.0027843 | 0.0027843 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005495 | | | 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: 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 = 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 : 64797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64797 -455.26738 -455.26738 139.31785 -4.0171317 48.112003 373.85868 -455.26738 0 64800 -455.26745 -455.26745 75.785902 81.851389 83.822034 61.684283 -455.26745 0 64823 -455.26847 -455.26847 -22.803925 -25.039951 -26.156629 -17.215196 -455.26847 0 Loop time of 0.0528932 on 1 procs for 26 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 = -455.267380732 -455.268468522 -455.268468522 Force two-norm initial, final = 0.478548 0.0567813 Force max component initial, final = 0.460524 0.0322256 Final line search alpha, max atom move = 2.12269e-06 6.8405e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035177 | 0.035177 | 0.035177 | 0.0 | 66.51 Neigh | 0.012355 | 0.012355 | 0.012355 | 0.0 | 23.36 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 3.54 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003419 | | | 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: 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 = 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 : 64823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64823 -455.2451 -455.2451 73.183991 -33.033602 9.4784669 243.10711 -455.2451 0 64839 -455.2457 -455.2457 23.651631 42.772574 12.491484 15.690836 -455.2457 0 Loop time of 0.0378752 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 = -455.245098832 -455.245699337 -455.245699337 Force two-norm initial, final = 0.311074 0.0637215 Force max component initial, final = 0.299504 0.0527039 Final line search alpha, max atom move = 2.84662e-06 1.50028e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026778 | 0.026778 | 0.026778 | 0.0 | 70.70 Neigh | 0.0069261 | 0.0069261 | 0.0069261 | 0.0 | 18.29 Comm | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002825 | | | 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: 15624 ave 15624 max 15624 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 : 64839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64839 -455.23351 -455.23351 77.777318 41.343123 32.901098 159.08773 -455.23351 0 64869 -455.23411 -455.23411 6.4126263 -9.7082378 -10.048925 38.995042 -455.23411 0 Loop time of 0.05861 on 1 procs for 30 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 = -455.233511338 -455.234108921 -455.234108921 Force two-norm initial, final = 0.214522 0.0561101 Force max component initial, final = 0.196004 0.0480451 Final line search alpha, max atom move = 3.17593e-06 1.52588e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037573 | 0.037573 | 0.037573 | 0.0 | 64.11 Neigh | 0.01497 | 0.01497 | 0.01497 | 0.0 | 25.54 Comm | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.10 Other | | 0.003805 | | | 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: 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 = 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 : 64869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64869 -455.23359 -455.23359 16.35082 -3.1075235 -6.8236246 58.983609 -455.23359 0 64870 -455.23359 -455.23359 16.35082 -3.1075235 -6.8236246 58.983609 -455.23359 0 Loop time of 0.017359 on 1 procs for 1 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.233594932 -455.233594932 -455.233594932 Force two-norm initial, final = 0.0768452 0.0768452 Force max component initial, final = 0.0726757 0.0726757 Final line search alpha, max atom move = 2.09957e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014186 | 0.014186 | 0.014186 | 0.0 | 81.72 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 6.53 Comm | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001513 | | | 8.72 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: 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 : 64870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64870 -455.24442 -455.24442 -17.992507 10.536302 -21.114035 -43.399787 -455.24442 0 64881 -455.24452 -455.24452 -8.1286756 -13.770852 -9.1194555 -1.4957192 -455.24452 0 Loop time of 0.023453 on 1 procs for 11 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 = -455.244419869 -455.244521507 -455.244521507 Force two-norm initial, final = 0.072654 0.0280929 Force max component initial, final = 0.0534743 0.0169667 Final line search alpha, max atom move = 9.45321e-06 1.6039e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018845 | 0.018845 | 0.018845 | 0.0 | 80.35 Neigh | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 9.53 Comm | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001612 | | | 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: 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 : 64881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64881 -455.26582 -455.26582 -85.030549 3.4981046 -39.475979 -219.11377 -455.26582 0 64893 -455.26616 -455.26616 43.469406 27.076554 59.615377 43.716287 -455.26616 0 Loop time of 0.0314391 on 1 procs for 12 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 = -455.265820587 -455.266157293 -455.266157293 Force two-norm initial, final = 0.284198 0.102153 Force max component initial, final = 0.269973 0.073447 Final line search alpha, max atom move = 9.50336e-07 6.97994e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021592 | 0.021592 | 0.021592 | 0.0 | 68.68 Neigh | 0.0065496 | 0.0065496 | 0.0065496 | 0.0 | 20.83 Comm | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002152 | | | 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: 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 = 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 : 64893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64893 -455.29654 -455.29654 -71.316956 44.227067 16.210514 -274.38845 -455.29654 0 64900 -455.2976 -455.2976 3.4968289 8.7559086 -13.367251 15.101829 -455.2976 0 64901 -455.2976 -455.2976 3.4968289 8.7559086 -13.367251 15.101829 -455.2976 0 Loop time of 0.028137 on 1 procs for 8 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 = -455.296542716 -455.29759923 -455.29759923 Force two-norm initial, final = 0.36501 0.0522783 Force max component initial, final = 0.338046 0.0186082 Final line search alpha, max atom move = 2.66629e-06 4.9615e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019762 | 0.019762 | 0.019762 | 0.0 | 70.23 Neigh | 0.0053954 | 0.0053954 | 0.0053954 | 0.0 | 19.18 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 3.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.001899 | | | 6.75 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 = 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 : 64901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64901 -455.33605 -455.33605 -145.26358 21.756506 -67.555927 -389.99131 -455.33605 0 64925 -455.33835 -455.33835 27.639831 38.123545 40.428415 4.3675326 -455.33835 0 Loop time of 0.0486212 on 1 procs for 24 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 = -455.336051132 -455.338347375 -455.338347375 Force two-norm initial, final = 0.511867 0.0753223 Force max component initial, final = 0.48043 0.0497967 Final line search alpha, max atom move = 1.51584e-06 7.54837e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031381 | 0.031381 | 0.031381 | 0.0 | 64.54 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 25.72 Comm | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.10 Other | | 0.002859 | | | 5.88 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: 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 = 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 : 64925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64925 -455.3846 -455.3846 -152.23615 44.042083 -23.766957 -476.98358 -455.3846 0 64965 -455.38756 -455.38756 10.362266 -13.184388 9.9342834 34.336904 -455.38756 0 Loop time of 0.0627582 on 1 procs for 40 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 = -455.384604196 -455.387556313 -455.387556313 Force two-norm initial, final = 0.611847 0.0498245 Force max component initial, final = 0.587504 0.0423021 Final line search alpha, max atom move = 2.6466e-06 1.11957e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0437 | 0.0437 | 0.0437 | 0.0 | 69.63 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 20.03 Comm | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004212 | | | 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: 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 : 64965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64965 -455.44087 -455.44087 -192.64323 -7.9868957 -63.404842 -506.53795 -455.44087 0 64990 -455.44327 -455.44327 57.348501 23.841041 91.424225 56.780236 -455.44327 0 Loop time of 0.0535989 on 1 procs for 25 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 = -455.440872491 -455.443267348 -455.443267348 Force two-norm initial, final = 0.651856 0.140537 Force max component initial, final = 0.623809 0.112569 Final line search alpha, max atom move = 3.24866e-07 3.65698e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036935 | 0.036935 | 0.036935 | 0.0 | 68.91 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 20.49 Comm | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003726 | | | 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: 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 : 64990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64990 -455.50031 -455.50031 -151.85079 40.47062 11.104185 -507.12718 -455.50031 0 65000 -455.50297 -455.50297 141.02075 174.95805 -26.01315 274.11734 -455.50297 0 65035 -455.50459 -455.50459 9.2565623 8.4240766 12.700029 6.6455814 -455.50459 0 Loop time of 0.077265 on 1 procs for 45 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 = -455.500312638 -455.504585405 -455.504585405 Force two-norm initial, final = 0.653948 0.0414665 Force max component initial, final = 0.624411 0.0156337 Final line search alpha, max atom move = 4.8801e-06 7.62939e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048981 | 0.048981 | 0.048981 | 0.0 | 63.39 Neigh | 0.020372 | 0.020372 | 0.020372 | 0.0 | 26.37 Comm | 0.0029173 | 0.0029173 | 0.0029173 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.09 Other | | 0.00491 | | | 6.36 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: 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 = 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 : 65035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65035 -455.56317 -455.56317 -194.42562 46.548011 -72.894183 -556.93068 -455.56317 0 65072 -455.56648 -455.56648 -24.471091 -27.782702 -28.776179 -16.854393 -455.56648 0 Loop time of 0.0665681 on 1 procs for 37 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 = -455.563174049 -455.566482567 -455.566482567 Force two-norm initial, final = 0.716768 0.0689138 Force max component initial, final = 0.685627 0.0354201 Final line search alpha, max atom move = 2.42164e-06 8.57746e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043265 | 0.043265 | 0.043265 | 0.0 | 64.99 Neigh | 0.016208 | 0.016208 | 0.016208 | 0.0 | 24.35 Comm | 0.0025184 | 0.0025184 | 0.0025184 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.004519 | | | 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: 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 = 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 : 65072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65072 -455.62134 -455.62134 -215.88497 10.562142 -114.46407 -543.75297 -455.62134 0 65100 -455.624 -455.624 119.76953 183.7011 137.47828 38.129222 -455.624 0 65131 -455.62543 -455.62543 25.23232 26.87947 25.360104 23.457387 -455.62543 0 Loop time of 0.087877 on 1 procs for 59 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 = -455.621341367 -455.625433046 -455.625433046 Force two-norm initial, final = 0.701049 0.0591213 Force max component initial, final = 0.669305 0.0330717 Final line search alpha, max atom move = 3.2533e-06 1.07592e-07 Iterations, force evaluations = 59 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059652 | 0.059652 | 0.059652 | 0.0 | 67.88 Neigh | 0.019047 | 0.019047 | 0.019047 | 0.0 | 21.67 Comm | 0.0031371 | 0.0031371 | 0.0031371 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.07 Other | | 0.005959 | | | 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: 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 = 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 : 65131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65131 -455.67164 -455.67164 -145.87638 42.323876 -50.202772 -429.75024 -455.67164 0 65175 -455.6741 -455.6741 22.538122 5.4565221 -6.8634222 69.021266 -455.6741 0 Loop time of 0.0701139 on 1 procs for 44 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 = -455.67164073 -455.674098461 -455.674098461 Force two-norm initial, final = 0.553043 0.095844 Force max component initial, final = 0.528881 0.0849643 Final line search alpha, max atom move = 1.14236e-06 9.70596e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049127 | 0.049127 | 0.049127 | 0.0 | 70.07 Neigh | 0.013636 | 0.013636 | 0.013636 | 0.0 | 19.45 Comm | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.004921 | | | 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: 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 = 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 : 65175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65175 -455.7067 -455.7067 -110.24094 -6.1342225 -58.468853 -266.11973 -455.7067 0 65186 -455.7075 -455.7075 17.877724 33.371301 -30.408576 50.670447 -455.7075 0 Loop time of 0.030514 on 1 procs for 11 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 = -455.706701859 -455.707498015 -455.707498015 Force two-norm initial, final = 0.355146 0.0924911 Force max component initial, final = 0.327463 0.06236 Final line search alpha, max atom move = 1.22344e-06 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021305 | 0.021305 | 0.021305 | 0.0 | 69.82 Neigh | 0.0060782 | 0.0060782 | 0.0060782 | 0.0 | 19.92 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.00206 | | | 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 = 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 : 65186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65186 -455.72122 -455.72122 -50.32926 6.5688757 -43.432868 -114.12379 -455.72122 0 65199 -455.72167 -455.72167 14.84105 55.08321 -13.235466 2.675408 -455.72167 0 Loop time of 0.0371029 on 1 procs for 13 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 = -455.72121761 -455.721672096 -455.721672096 Force two-norm initial, final = 0.171309 0.0777034 Force max component initial, final = 0.140418 0.0677701 Final line search alpha, max atom move = 1.12578e-06 7.62939e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02796 | 0.02796 | 0.02796 | 0.0 | 75.36 Neigh | 0.0050514 | 0.0050514 | 0.0050514 | 0.0 | 13.61 Comm | 0.001173 | 0.001173 | 0.001173 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.002879 | | | 7.76 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 = 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 : 65199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65199 -455.71493 -455.71493 22.628839 23.124072 18.363681 26.398765 -455.71493 0 65200 -455.71493 -455.71493 7.5159988 7.9751763 3.6792724 10.893548 -455.71493 0 65201 -455.71493 -455.71493 7.5159988 7.9751763 3.6792724 10.893548 -455.71493 0 Loop time of 0.0167699 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 = -455.714930167 -455.714930448 -455.714930448 Force two-norm initial, final = 0.0580289 0.0358917 Force max component initial, final = 0.0324795 0.0134028 Final line search alpha, max atom move = 5.69237e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013509 | 0.013509 | 0.013509 | 0.0 | 80.55 Neigh | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 9.27 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 2.98 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.17 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001164 | | | 6.94 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65201 -455.68811 -455.68811 86.899734 -33.75202 75.691419 218.7598 -455.68811 0 65219 -455.68864 -455.68864 53.581795 35.751468 71.827796 53.16612 -455.68864 0 Loop time of 0.0447531 on 1 procs for 18 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 = -455.688113081 -455.688644073 -455.688644073 Force two-norm initial, final = 0.300381 0.120731 Force max component initial, final = 0.269152 0.0883752 Final line search alpha, max atom move = 4.31648e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029726 | 0.029726 | 0.029726 | 0.0 | 66.42 Neigh | 0.010528 | 0.010528 | 0.010528 | 0.0 | 23.52 Comm | 0.001586 | 0.001586 | 0.001586 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002881 | | | 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 = 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 : 65219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65219 -455.64478 -455.64478 187.09525 -25.209094 170.88174 415.6131 -455.64478 0 65240 -455.64621 -455.64621 22.665828 34.693527 19.591563 13.712393 -455.64621 0 Loop time of 0.044939 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 = -455.644780948 -455.646205003 -455.646205003 Force two-norm initial, final = 0.571847 0.0567254 Force max component initial, final = 0.511364 0.0427028 Final line search alpha, max atom move = 3.57325e-06 1.52588e-07 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031189 | 0.031189 | 0.031189 | 0.0 | 69.40 Neigh | 0.0090685 | 0.0090685 | 0.0090685 | 0.0 | 20.18 Comm | 0.001601 | 0.001601 | 0.001601 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003038 | | | 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: 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 : 65240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65240 -455.59049 -455.59049 193.18792 -40.005651 130.79925 488.77015 -455.59049 0 65290 -455.59314 -455.59314 13.180742 -20.386981 15.136551 44.792657 -455.59314 0 Loop time of 0.08055 on 1 procs for 50 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 = -455.590485407 -455.593142487 -455.593142487 Force two-norm initial, final = 0.649718 0.0638115 Force max component initial, final = 0.601445 0.0551098 Final line search alpha, max atom move = 2.7688e-06 1.52588e-07 Iterations, force evaluations = 50 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049968 | 0.049968 | 0.049968 | 0.0 | 62.03 Neigh | 0.022432 | 0.022432 | 0.022432 | 0.0 | 27.85 Comm | 0.0031116 | 0.0031116 | 0.0031116 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.09 Other | | 0.004969 | | | 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: 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 = 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 : 65290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65290 -455.53234 -455.53234 207.77817 -84.357856 124.77439 582.91797 -455.53234 0 65300 -455.53439 -455.53439 17.044184 48.503361 22.398679 -19.769489 -455.53439 0 65326 -455.53497 -455.53497 19.348703 1.8747035 5.5416641 50.629743 -455.53497 0 Loop time of 0.0610509 on 1 procs for 36 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.532341912 -455.534974321 -455.534974321 Force two-norm initial, final = 0.76356 0.0643359 Force max component initial, final = 0.717393 0.0622949 Final line search alpha, max atom move = 2.44944e-06 1.52588e-07 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04057 | 0.04057 | 0.04057 | 0.0 | 66.45 Neigh | 0.014032 | 0.014032 | 0.014032 | 0.0 | 22.98 Comm | 0.002187 | 0.002187 | 0.002187 | 0.0 | 3.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.004183 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 65326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65326 -455.47465 -455.47465 227.02522 -36.395987 105.81337 611.65828 -455.47465 0 65374 -455.47749 -455.47749 10.702924 18.706057 -2.1506219 15.553337 -455.47749 0 Loop time of 0.0727751 on 1 procs for 48 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 = -455.47464723 -455.477487785 -455.477487785 Force two-norm initial, final = 0.787963 0.0373843 Force max component initial, final = 0.752874 0.0230342 Final line search alpha, max atom move = 7.62939e-06 1.75737e-07 Iterations, force evaluations = 48 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051422 | 0.051422 | 0.051422 | 0.0 | 70.66 Neigh | 0.013661 | 0.013661 | 0.013661 | 0.0 | 18.77 Comm | 0.0024235 | 0.0024235 | 0.0024235 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.10 Other | | 0.005197 | | | 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: 15624 ave 15624 max 15624 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 : 65374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65374 -455.42169 -455.42169 212.77577 -3.9627911 84.002381 558.28773 -455.42169 0 65400 -455.42441 -455.42441 -13.746882 -14.915331 -20.074728 -6.2505866 -455.42441 0 65427 -455.42467 -455.42467 12.808477 11.236262 9.3087402 17.880429 -455.42467 0 Loop time of 0.0951409 on 1 procs for 53 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 = -455.421689708 -455.424667752 -455.424667752 Force two-norm initial, final = 0.721747 0.0329755 Force max component initial, final = 0.687296 0.0220077 Final line search alpha, max atom move = 1.00819e-05 2.2188e-07 Iterations, force evaluations = 53 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05397 | 0.05397 | 0.05397 | 0.0 | 56.73 Neigh | 0.031752 | 0.031752 | 0.031752 | 0.0 | 33.37 Comm | 0.0037768 | 0.0037768 | 0.0037768 | 0.0 | 3.97 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.005553 | | | 5.84 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 = 74 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 : 65427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65427 -455.37657 -455.37657 189.92061 -10.718359 78.103853 502.37634 -455.37657 0 65465 -455.37914 -455.37914 15.068059 11.003733 14.572659 19.627783 -455.37914 0 Loop time of 0.065918 on 1 procs for 38 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 = -455.37657456 -455.379144974 -455.379144974 Force two-norm initial, final = 0.646388 0.0382967 Force max component initial, final = 0.618566 0.0241632 Final line search alpha, max atom move = 4.67179e-06 1.12885e-07 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039556 | 0.039556 | 0.039556 | 0.0 | 60.01 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 30.26 Comm | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.09 Other | | 0.003879 | | | 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: 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 = 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 : 65465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65465 -455.34052 -455.34052 157.72958 -13.172635 66.329355 420.03203 -455.34052 0 65500 -455.34192 -455.34192 -60.273263 -35.839445 -78.806093 -66.174249 -455.34192 0 65508 -455.34201 -455.34201 2.5323115 20.38471 -34.654233 21.866457 -455.34201 0 Loop time of 0.075078 on 1 procs for 43 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 = -455.340520592 -455.342007961 -455.342007961 Force two-norm initial, final = 0.537548 0.0591049 Force max component initial, final = 0.517256 0.0426807 Final line search alpha, max atom move = 3.53582e-06 1.50912e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053567 | 0.053567 | 0.053567 | 0.0 | 71.35 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 16.87 Comm | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 3.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.006217 | | | 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: 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 : 65508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65508 -455.31331 -455.31331 108.19541 -2.8183304 1.6970153 325.70754 -455.31331 0 65525 -455.31405 -455.31405 18.879814 11.19679 18.050514 27.392137 -455.31405 0 Loop time of 0.03527 on 1 procs for 17 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 = -455.313305087 -455.314048952 -455.314048952 Force two-norm initial, final = 0.411931 0.0501533 Force max component initial, final = 0.401151 0.033732 Final line search alpha, max atom move = 3.65143e-06 1.2317e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023948 | 0.023948 | 0.023948 | 0.0 | 67.90 Neigh | 0.00775 | 0.00775 | 0.00775 | 0.0 | 21.97 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002352 | | | 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: 15624 ave 15624 max 15624 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 : 65525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65525 -455.29622 -455.29622 86.856812 -3.9347095 40.6151 223.89005 -455.29622 0 65578 -455.29767 -455.29767 33.449542 10.219001 15.059653 75.069973 -455.29767 0 Loop time of 0.0767901 on 1 procs for 53 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 = -455.296222308 -455.297674671 -455.297674671 Force two-norm initial, final = 0.288297 0.0963771 Force max component initial, final = 0.275772 0.0924642 Final line search alpha, max atom move = 7.24868e-07 6.70243e-08 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05149 | 0.05149 | 0.05149 | 0.0 | 67.05 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 22.48 Comm | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.005165 | | | 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: 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 = 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 : 65578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65578 -455.29168 -455.29168 63.093168 9.5646538 24.747397 154.96745 -455.29168 0 65600 -455.29185 -455.29185 -26.83834 -68.607837 -4.8037166 -7.1034653 -455.29185 0 65607 -455.29186 -455.29186 15.988885 14.097639 5.41238 28.456636 -455.29186 0 Loop time of 0.047519 on 1 procs for 29 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 = -455.291677225 -455.291860626 -455.291860626 Force two-norm initial, final = 0.195762 0.0485823 Force max component initial, final = 0.190889 0.0350515 Final line search alpha, max atom move = 4.12851e-06 1.44711e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031925 | 0.031925 | 0.031925 | 0.0 | 67.18 Neigh | 0.010675 | 0.010675 | 0.010675 | 0.0 | 22.47 Comm | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 3.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003114 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65607 -455.29749 -455.29749 7.8181077 28.179051 2.424921 -7.1496486 -455.29749 0 65617 -455.29757 -455.29757 7.622421 2.1176965 15.023488 5.7260786 -455.29757 0 Loop time of 0.022824 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 = -455.297486431 -455.297567018 -455.297567018 Force two-norm initial, final = 0.0525704 0.0230273 Force max component initial, final = 0.0347125 0.0185071 Final line search alpha, max atom move = 1.21028e-05 2.23987e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016896 | 0.016896 | 0.016896 | 0.0 | 74.03 Neigh | 0.0035951 | 0.0035951 | 0.0035951 | 0.0 | 15.75 Comm | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001544 | | | 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: 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 = 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 : 65617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65617 -455.31425 -455.31425 -38.325836 27.873285 -0.94151219 -141.90928 -455.31425 0 65626 -455.31442 -455.31442 -0.89460563 -11.651142 -11.964451 20.931777 -455.31442 0 Loop time of 0.0237029 on 1 procs for 9 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 = -455.314252053 -455.314418504 -455.314418504 Force two-norm initial, final = 0.18532 0.0390995 Force max component initial, final = 0.17481 0.0257875 Final line search alpha, max atom move = 5.9683e-06 1.53907e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016916 | 0.016916 | 0.016916 | 0.0 | 71.37 Neigh | 0.0043819 | 0.0043819 | 0.0043819 | 0.0 | 18.49 Comm | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001514 | | | 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: 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 = 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 : 65626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65626 -455.34083 -455.34083 -84.586534 18.595563 -41.449357 -230.90581 -455.34083 0 65645 -455.34156 -455.34156 -19.077252 -25.334328 11.245322 -43.142752 -455.34156 0 Loop time of 0.04811 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 = -455.340834787 -455.341558724 -455.341558724 Force two-norm initial, final = 0.305454 0.0675726 Force max component initial, final = 0.28443 0.0531463 Final line search alpha, max atom move = 2.81374e-06 1.4954e-07 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031161 | 0.031161 | 0.031161 | 0.0 | 64.77 Neigh | 0.011849 | 0.011849 | 0.011849 | 0.0 | 24.63 Comm | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003251 | | | 6.76 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: 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 : 65645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65645 -455.37655 -455.37655 -139.26928 3.0543205 -32.334084 -388.52807 -455.37655 0 65660 -455.3777 -455.3777 -37.270197 -33.631218 -4.3991169 -73.780255 -455.3777 0 Loop time of 0.0331328 on 1 procs for 15 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 = -455.37655118 -455.377696121 -455.377696121 Force two-norm initial, final = 0.493448 0.105263 Force max component initial, final = 0.478557 0.0908891 Final line search alpha, max atom move = 1.52224e-06 1.38355e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024248 | 0.024248 | 0.024248 | 0.0 | 73.18 Neigh | 0.0053735 | 0.0053735 | 0.0053735 | 0.0 | 16.22 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002317 | | | 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: 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 = 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 : 65660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65660 -455.41961 -455.41961 -190.42232 -13.39619 -62.187313 -495.68345 -455.41961 0 65680 -455.42166 -455.42166 25.924887 10.978053 23.755854 43.040754 -455.42166 0 Loop time of 0.0396419 on 1 procs for 20 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 = -455.419608233 -455.421660332 -455.421660332 Force two-norm initial, final = 0.632905 0.0850455 Force max component initial, final = 0.610485 0.0530184 Final line search alpha, max atom move = 1.56838e-06 8.31528e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027897 | 0.027897 | 0.027897 | 0.0 | 70.37 Neigh | 0.0075257 | 0.0075257 | 0.0075257 | 0.0 | 18.98 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002718 | | | 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: 15624 ave 15624 max 15624 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 : 65680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65680 -455.47029 -455.47029 -155.81402 25.096766 -49.178476 -443.36035 -455.47029 0 65700 -455.47206 -455.47206 -26.772446 52.847777 -156.62044 23.455326 -455.47206 0 65725 -455.47308 -455.47308 29.53396 31.161587 32.210954 25.229339 -455.47308 0 Loop time of 0.0799298 on 1 procs for 45 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 = -455.470291446 -455.47308358 -455.47308358 Force two-norm initial, final = 0.565166 0.0706237 Force max component initial, final = 0.545945 0.0396566 Final line search alpha, max atom move = 1.32017e-06 5.23536e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053631 | 0.053631 | 0.053631 | 0.0 | 67.10 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 22.35 Comm | 0.0029113 | 0.0029113 | 0.0029113 | 0.0 | 3.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.09 Other | | 0.005431 | | | 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: 15600 ave 15600 max 15600 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 : 65725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65725 -455.52536 -455.52536 -165.00529 48.587419 -53.621037 -489.98226 -455.52536 0 65752 -455.52844 -455.52844 33.310393 35.750073 33.867629 30.313476 -455.52844 0 Loop time of 0.0438499 on 1 procs for 27 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 = -455.52536241 -455.528440995 -455.528440995 Force two-norm initial, final = 0.637926 0.0788753 Force max component initial, final = 0.603265 0.0440005 Final line search alpha, max atom move = 1.03767e-06 4.5658e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031019 | 0.031019 | 0.031019 | 0.0 | 70.74 Neigh | 0.0083723 | 0.0083723 | 0.0083723 | 0.0 | 19.09 Comm | 0.001508 | 0.001508 | 0.001508 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002912 | | | 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: 15600 ave 15600 max 15600 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 : 65752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65752 -455.58162 -455.58162 -156.88437 72.077969 -60.892055 -481.83903 -455.58162 0 65800 -455.58581 -455.58581 47.794893 122.01839 -80.729974 102.09626 -455.58581 0 65804 -455.58586 -455.58586 35.642583 -8.0648406 66.135074 48.857515 -455.58586 0 Loop time of 0.080977 on 1 procs for 52 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 = -455.581619255 -455.585856717 -455.585856717 Force two-norm initial, final = 0.633475 0.104259 Force max component initial, final = 0.593144 0.0814049 Final line search alpha, max atom move = 9.37216e-07 7.62939e-08 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053267 | 0.053267 | 0.053267 | 0.0 | 65.78 Neigh | 0.019042 | 0.019042 | 0.019042 | 0.0 | 23.51 Comm | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 3.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005509 | | | 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 = 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 : 65804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65804 -455.63671 -455.63671 -141.89419 43.801767 -35.060861 -434.42348 -455.63671 0 65844 -455.639 -455.639 20.112034 49.475254 -5.3988939 16.259743 -455.639 0 Loop time of 0.0700402 on 1 procs for 40 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 = -455.636713484 -455.638997128 -455.638997128 Force two-norm initial, final = 0.561829 0.0704001 Force max component initial, final = 0.534688 0.060877 Final line search alpha, max atom move = 1.25732e-06 7.65418e-08 Iterations, force evaluations = 40 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046479 | 0.046479 | 0.046479 | 0.0 | 66.36 Neigh | 0.01591 | 0.01591 | 0.01591 | 0.0 | 22.72 Comm | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004954 | | | 7.07 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 = 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 : 65844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65844 -455.68096 -455.68096 -132.54261 92.36187 -100.52028 -389.4694 -455.68096 0 65898 -455.68342 -455.68342 -7.7867302 18.3598 -23.855251 -17.86474 -455.68342 0 Loop time of 0.0863812 on 1 procs for 54 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 = -455.680958046 -455.683417173 -455.683417173 Force two-norm initial, final = 0.523097 0.0504223 Force max component initial, final = 0.479297 0.029356 Final line search alpha, max atom move = 2.59892e-06 7.62939e-08 Iterations, force evaluations = 54 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057372 | 0.057372 | 0.057372 | 0.0 | 66.42 Neigh | 0.019519 | 0.019519 | 0.019519 | 0.0 | 22.60 Comm | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.10 Other | | 0.006136 | | | 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: 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 = 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 : 65898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65898 -455.71174 -455.71174 -120.83256 43.00027 -99.937539 -305.5604 -455.71174 0 65900 -455.71179 -455.71179 -37.405568 -44.589737 -57.699627 -9.9273408 -455.71179 0 65912 -455.71235 -455.71235 61.578888 69.37871 35.935731 79.422225 -455.71235 0 Loop time of 0.036912 on 1 procs for 14 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.711735409 -455.712354673 -455.712354673 Force two-norm initial, final = 0.407956 0.141746 Force max component initial, final = 0.375997 0.0977442 Final line search alpha, max atom move = 4.7672e-07 4.65966e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027167 | 0.027167 | 0.027167 | 0.0 | 73.60 Neigh | 0.0053976 | 0.0053976 | 0.0053976 | 0.0 | 14.62 Comm | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 3.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002954 | | | 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 = 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 : 65912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65912 -455.72226 -455.72226 12.078746 83.160375 -4.1713267 -42.752811 -455.72226 0 65959 -455.72339 -455.72339 9.358295 18.236741 0.45345353 9.3846904 -455.72339 0 Loop time of 0.0868058 on 1 procs for 47 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 = -455.722260581 -455.723392075 -455.723392075 Force two-norm initial, final = 0.122702 0.0429816 Force max component initial, final = 0.102318 0.0224355 Final line search alpha, max atom move = 3.4006e-06 7.62939e-08 Iterations, force evaluations = 47 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054324 | 0.054324 | 0.054324 | 0.0 | 62.58 Neigh | 0.023348 | 0.023348 | 0.023348 | 0.0 | 26.90 Comm | 0.0033987 | 0.0033987 | 0.0033987 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.07 Other | | 0.00567 | | | 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: 15624 ave 15624 max 15624 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 : 65959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65959 -455.71246 -455.71246 36.133208 27.384467 4.6933688 76.321788 -455.71246 0 65960 -455.71246 -455.71246 36.133208 27.384467 4.6933688 76.321788 -455.71246 0 Loop time of 0.0163381 on 1 procs for 1 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 = -455.712464689 -455.712464689 -455.712464689 Force two-norm initial, final = 0.110709 0.110709 Force max component initial, final = 0.093903 0.093903 Final line search alpha, max atom move = 8.12476e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013694 | 0.013694 | 0.013694 | 0.0 | 83.82 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.39 Comm | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001395 | | | 8.54 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65960 -455.68054 -455.68054 135.87309 23.410128 51.183557 333.02559 -455.68054 0 65985 -455.68194 -455.68194 33.562545 52.330519 21.641863 26.715255 -455.68194 0 Loop time of 0.051636 on 1 procs for 25 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.680536076 -455.681941603 -455.681941603 Force two-norm initial, final = 0.43657 0.0790499 Force max component initial, final = 0.40974 0.0644005 Final line search alpha, max atom move = 1.12288e-06 7.23141e-08 Iterations, force evaluations = 25 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033754 | 0.033754 | 0.033754 | 0.0 | 65.37 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 23.45 Comm | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.13 Other | | 0.003795 | | | 7.35 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: 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 = 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 : 65985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65985 -455.63331 -455.63331 184.7312 22.161847 97.1185 434.91327 -455.63331 0 66000 -455.63476 -455.63476 -105.1573 -146.82956 -0.20852852 -168.4338 -455.63476 0 66009 -455.63487 -455.63487 88.099687 70.762185 103.32736 90.209518 -455.63487 0 Loop time of 0.0522718 on 1 procs for 24 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 = -455.633305326 -455.634874437 -455.634874437 Force two-norm initial, final = 0.566675 0.190906 Force max component initial, final = 0.535139 0.127153 Final line search alpha, max atom move = 3.31686e-07 4.2175e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034204 | 0.034204 | 0.034204 | 0.0 | 65.44 Neigh | 0.012118 | 0.012118 | 0.012118 | 0.0 | 23.18 Comm | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 3.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003899 | | | 7.46 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: 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 : 66009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66009 -455.5739 -455.5739 272.6431 12.691901 194.89797 610.33944 -455.5739 0 66034 -455.57654 -455.57654 16.144625 18.051579 10.514869 19.867427 -455.57654 0 Loop time of 0.046077 on 1 procs for 25 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 = -455.573900989 -455.576543353 -455.576543353 Force two-norm initial, final = 0.809011 0.0450346 Force max component initial, final = 0.75105 0.0244426 Final line search alpha, max atom move = 3.12136e-06 7.62939e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032013 | 0.032013 | 0.032013 | 0.0 | 69.48 Neigh | 0.0088801 | 0.0088801 | 0.0088801 | 0.0 | 19.27 Comm | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.17 Other | | 0.003433 | | | 7.45 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 = 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 : 66034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66034 -455.50922 -455.50922 222.21938 -47.319696 106.13303 607.84482 -455.50922 0 66083 -455.51333 -455.51333 63.705149 26.249934 84.928788 79.936727 -455.51333 0 Loop time of 0.0843132 on 1 procs for 49 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.509221063 -455.51332654 -455.51332654 Force two-norm initial, final = 0.788087 0.148856 Force max component initial, final = 0.748115 0.104545 Final line search alpha, max atom move = 2.83098e-07 2.95964e-08 Iterations, force evaluations = 49 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054343 | 0.054343 | 0.054343 | 0.0 | 64.45 Neigh | 0.021028 | 0.021028 | 0.021028 | 0.0 | 24.94 Comm | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.09 Other | | 0.00568 | | | 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: 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 = 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 : 66083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66083 -455.4466 -455.4466 282.72015 -17.259562 175.93425 689.48577 -455.4466 0 66100 -455.44951 -455.44951 -8.3533593 7.9555173 -0.24298577 -32.77261 -455.44951 0 66118 -455.44994 -455.44994 14.769447 24.788142 38.835966 -19.315767 -455.44994 0 Loop time of 0.056586 on 1 procs for 35 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 = -455.44659975 -455.449940559 -455.449940559 Force two-norm initial, final = 0.900061 0.0646666 Force max component initial, final = 0.848711 0.0478146 Final line search alpha, max atom move = 1.88413e-06 9.00889e-08 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036922 | 0.036922 | 0.036922 | 0.0 | 65.25 Neigh | 0.013982 | 0.013982 | 0.013982 | 0.0 | 24.71 Comm | 0.002048 | 0.002048 | 0.002048 | 0.0 | 3.62 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 | | 0.003576 | | | 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 = 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 : 66118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66118 -455.48705 -455.48705 -123.36194 -23.858565 54.47117 -400.69844 -455.48705 0 66149 -455.48824 -455.48824 26.31403 50.460871 52.129502 -23.648281 -455.48824 0 Loop time of 0.053061 on 1 procs for 31 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 = -455.487052305 -455.488244765 -455.488244765 Force two-norm initial, final = 0.512695 0.0944769 Force max component initial, final = 0.493335 0.0641647 Final line search alpha, max atom move = 1.18903e-06 7.62939e-08 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036995 | 0.036995 | 0.036995 | 0.0 | 69.72 Neigh | 0.010003 | 0.010003 | 0.010003 | 0.0 | 18.85 Comm | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 4.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.10 Other | | 0.00368 | | | 6.94 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 = 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 : 66149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66149 -455.42923 -455.42923 235.59486 25.681825 140.90812 540.19463 -455.42923 0 66200 -455.43184 -455.43184 -51.020074 -82.163442 -18.099012 -52.797767 -455.43184 0 66213 -455.43191 -455.43191 15.348585 11.740864 15.256474 19.048417 -455.43191 0 Loop time of 0.0865939 on 1 procs for 64 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 = -455.429232604 -455.431906969 -455.431906969 Force two-norm initial, final = 0.711497 0.0362814 Force max component initial, final = 0.665 0.0234457 Final line search alpha, max atom move = 7.16033e-06 1.67879e-07 Iterations, force evaluations = 64 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057984 | 0.057984 | 0.057984 | 0.0 | 66.96 Neigh | 0.019255 | 0.019255 | 0.019255 | 0.0 | 22.24 Comm | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 3.56 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 | 0.09 Other | | 0.006175 | | | 7.13 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 = 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 : 66213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66213 -455.37947 -455.37947 208.17765 -6.0628958 89.81893 540.77691 -455.37947 0 66236 -455.38173 -455.38173 -17.931736 -11.231838 -29.359291 -13.20408 -455.38173 0 Loop time of 0.0450621 on 1 procs for 23 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 = -455.379471648 -455.381728208 -455.381728208 Force two-norm initial, final = 0.697141 0.0496064 Force max component initial, final = 0.665833 0.0361562 Final line search alpha, max atom move = 8.14126e-06 2.94357e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032364 | 0.032364 | 0.032364 | 0.0 | 71.82 Neigh | 0.0077894 | 0.0077894 | 0.0077894 | 0.0 | 17.29 Comm | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.003326 | | | 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: 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 = 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 : 66236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66236 -455.33758 -455.33758 145.75337 -32.053153 30.407013 438.90624 -455.33758 0 66300 -455.34082 -455.34082 -180.64129 -181.35295 -132.64681 -227.9241 -455.34082 0 66324 -455.34098 -455.34098 -7.279377 -20.412062 -7.7020271 6.275958 -455.34098 0 Loop time of 0.121992 on 1 procs for 88 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 = -455.337577411 -455.340984892 -455.340984892 Force two-norm initial, final = 0.563841 0.0328003 Force max component initial, final = 0.540501 0.0251423 Final line search alpha, max atom move = 8.61405e-06 2.16577e-07 Iterations, force evaluations = 88 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081397 | 0.081397 | 0.081397 | 0.0 | 66.72 Neigh | 0.027879 | 0.027879 | 0.027879 | 0.0 | 22.85 Comm | 0.0044262 | 0.0044262 | 0.0044262 | 0.0 | 3.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.09 Other | | 0.008162 | | | 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: 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 : 66324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66324 -455.30726 -455.30726 118.63939 -41.568137 36.204642 361.28167 -455.30726 0 66346 -455.30842 -455.30842 0.47166015 -28.422578 11.631386 18.206173 -455.30842 0 Loop time of 0.0446851 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 = linesearch alpha is zero Energy initial, next-to-last, final = -455.307255972 -455.308418879 -455.308418879 Force two-norm initial, final = 0.465877 0.0521495 Force max component initial, final = 0.44497 0.0350128 Final line search alpha, max atom move = 4.35806e-06 1.52588e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0302 | 0.0302 | 0.0302 | 0.0 | 67.58 Neigh | 0.0098112 | 0.0098112 | 0.0098112 | 0.0 | 21.96 Comm | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003039 | | | 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: 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 = 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 : 66346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66346 -455.28542 -455.28542 88.440768 -44.300127 42.027013 267.59542 -455.28542 0 66400 -455.28655 -455.28655 8.326074 -2.3363985 15.636867 11.677753 -455.28655 0 66435 -455.28668 -455.28668 14.017029 16.131966 12.40234 13.516781 -455.28668 0 Loop time of 0.131116 on 1 procs for 89 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 = -455.285419178 -455.28667621 -455.28667621 Force two-norm initial, final = 0.344944 0.0319536 Force max component initial, final = 0.329619 0.0198745 Final line search alpha, max atom move = 9.72212e-06 1.93222e-07 Iterations, force evaluations = 89 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085248 | 0.085248 | 0.085248 | 0.0 | 65.02 Neigh | 0.03184 | 0.03184 | 0.03184 | 0.0 | 24.28 Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.09 Other | | 0.008901 | | | 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 = 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 : 66435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66435 -455.27523 -455.27523 62.603203 10.944758 29.280071 147.58478 -455.27523 0 66462 -455.27534 -455.27534 1.8897434 0.51339098 -1.3620439 6.517883 -455.27534 0 Loop time of 0.0575769 on 1 procs for 27 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 = -455.275225766 -455.275337478 -455.275337478 Force two-norm initial, final = 0.189104 0.0141705 Force max component initial, final = 0.181806 0.0080289 Final line search alpha, max atom move = 3.05176e-05 2.45023e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037741 | 0.037741 | 0.037741 | 0.0 | 65.55 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 23.21 Comm | 0.0021553 | 0.0021553 | 0.0021553 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.10 Other | | 0.004258 | | | 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: 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 : 66462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66462 -455.27543 -455.27543 10.944658 7.7037492 1.5186681 23.611558 -455.27543 0 66463 -455.27543 -455.27543 10.944658 7.7037492 1.5186681 23.611558 -455.27543 0 Loop time of 0.0174501 on 1 procs for 1 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.275434101 -455.275434101 -455.275434101 Force two-norm initial, final = 0.0325525 0.0325525 Force max component initial, final = 0.029088 0.029088 Final line search alpha, max atom move = 1.04915e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014207 | 0.014207 | 0.014207 | 0.0 | 81.41 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 6.26 Comm | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001577 | | | 9.04 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: 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 : 66463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66463 -455.28689 -455.28689 -19.328458 26.309675 -9.5311991 -74.763851 -455.28689 0 66500 -455.28699 -455.28699 -1.5644014 1.27009 -1.1170743 -4.84622 -455.28699 0 66542 -455.28701 -455.28701 6.9868567 -4.6218783 27.759635 -2.1771864 -455.28701 0 Loop time of 0.10941 on 1 procs for 79 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 = -455.286887019 -455.287005373 -455.287005373 Force two-norm initial, final = 0.104699 0.0349988 Force max component initial, final = 0.0921045 0.0341984 Final line search alpha, max atom move = 6.40166e-06 2.18927e-07 Iterations, force evaluations = 79 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07923 | 0.07923 | 0.07923 | 0.0 | 72.42 Neigh | 0.018315 | 0.018315 | 0.018315 | 0.0 | 16.74 Comm | 0.0038764 | 0.0038764 | 0.0038764 | 0.0 | 3.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.09 Other | | 0.00787 | | | 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: 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 = 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 : 66542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66542 -455.30894 -455.30894 -62.762682 20.916504 2.7509192 -211.95547 -455.30894 0 66579 -455.30929 -455.30929 -2.8881327 0.36065452 -0.14698606 -8.8780664 -455.30929 0 Loop time of 0.070734 on 1 procs for 37 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 = -455.308936088 -455.309289985 -455.309289985 Force two-norm initial, final = 0.270548 0.0121551 Force max component initial, final = 0.261109 0.0109379 Final line search alpha, max atom move = 6.10352e-05 6.67598e-07 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043756 | 0.043756 | 0.043756 | 0.0 | 61.86 Neigh | 0.0197 | 0.0197 | 0.0197 | 0.0 | 27.85 Comm | 0.0027616 | 0.0027616 | 0.0027616 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.004453 | | | 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: 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 = 48 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 : 66579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66579 -455.34052 -455.34052 -110.05342 26.848589 -38.651187 -318.35766 -455.34052 0 66600 -455.34127 -455.34127 -108.61134 -170.95222 -39.436475 -115.44532 -455.34127 0 66613 -455.34131 -455.34131 2.4949618 -25.901181 19.940735 13.445331 -455.34131 0 Loop time of 0.0536149 on 1 procs for 34 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 = -455.340515331 -455.341308203 -455.341308203 Force two-norm initial, final = 0.407784 0.0465556 Force max component initial, final = 0.392163 0.0318983 Final line search alpha, max atom move = 4.98083e-06 1.5888e-07 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037823 | 0.037823 | 0.037823 | 0.0 | 70.55 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 19.13 Comm | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 3.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.11 Other | | 0.0036 | | | 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: 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 = 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 : 66613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66613 -455.38055 -455.38055 -139.25415 -4.0714466 -31.735358 -381.95564 -455.38055 0 66624 -455.38152 -455.38152 15.986105 12.368119 -11.716788 47.306984 -455.38152 0 Loop time of 0.027777 on 1 procs for 11 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 = -455.380553158 -455.381520481 -455.381520481 Force two-norm initial, final = 0.48988 0.0829262 Force max component initial, final = 0.470458 0.0582808 Final line search alpha, max atom move = 1.30907e-06 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019825 | 0.019825 | 0.019825 | 0.0 | 71.37 Neigh | 0.0052192 | 0.0052192 | 0.0052192 | 0.0 | 18.79 Comm | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.00174 | | | 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: 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 = 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 : 66624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66624 -455.42622 -455.42622 -153.48071 23.699311 -75.230354 -408.9111 -455.42622 0 66667 -455.42993 -455.42993 30.320132 -50.862761 95.261876 46.561281 -455.42993 0 Loop time of 0.075227 on 1 procs for 43 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 = -455.42622498 -455.429934385 -455.429934385 Force two-norm initial, final = 0.549136 0.147664 Force max component initial, final = 0.5036 0.117314 Final line search alpha, max atom move = 3.3579e-07 3.93929e-08 Iterations, force evaluations = 43 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050014 | 0.050014 | 0.050014 | 0.0 | 66.48 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 23.26 Comm | 0.0027797 | 0.0027797 | 0.0027797 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.004872 | | | 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: 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 = 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 : 66667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66667 -455.48101 -455.48101 -162.01998 -40.519968 18.706825 -464.24679 -455.48101 0 66700 -455.48443 -455.48443 -27.299682 53.858988 -83.589947 -52.168088 -455.48443 0 66721 -455.48474 -455.48474 15.508372 8.7830951 11.269279 26.472742 -455.48474 0 Loop time of 0.092634 on 1 procs for 54 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 = -455.481008696 -455.484739673 -455.484739673 Force two-norm initial, final = 0.601578 0.0427265 Force max component initial, final = 0.571653 0.032603 Final line search alpha, max atom move = 5.57083e-06 1.81626e-07 Iterations, force evaluations = 54 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060525 | 0.060525 | 0.060525 | 0.0 | 65.34 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 23.97 Comm | 0.0034668 | 0.0034668 | 0.0034668 | 0.0 | 3.74 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.006339 | | | 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: 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 = 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 : 66721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66721 -455.53977 -455.53977 -184.63979 33.476571 -77.225657 -510.17029 -455.53977 0 66772 -455.54307 -455.54307 15.325919 3.6188171 4.3750995 37.98384 -455.54307 0 Loop time of 0.079561 on 1 procs for 51 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 = -455.539766614 -455.543069314 -455.543069314 Force two-norm initial, final = 0.659248 0.0561844 Force max component initial, final = 0.6281 0.0467746 Final line search alpha, max atom move = 3.2622e-06 1.52588e-07 Iterations, force evaluations = 51 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05098 | 0.05098 | 0.05098 | 0.0 | 64.08 Neigh | 0.020653 | 0.020653 | 0.020653 | 0.0 | 25.96 Comm | 0.0029185 | 0.0029185 | 0.0029185 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.10 Other | | 0.004928 | | | 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: 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 = 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 : 66772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66772 -455.59781 -455.59781 -175.93214 48.283328 -91.229499 -484.85024 -455.59781 0 66800 -455.60038 -455.60038 -3.2660681 156.40864 -20.29069 -145.91615 -455.60038 0 66823 -455.6013 -455.6013 2.5256266 1.9829809 -6.4839134 12.077812 -455.6013 0 Loop time of 0.0819569 on 1 procs for 51 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 = -455.597807536 -455.601295786 -455.601295786 Force two-norm initial, final = 0.63046 0.0286082 Force max component initial, final = 0.596828 0.0148704 Final line search alpha, max atom move = 1.16668e-05 1.7349e-07 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051952 | 0.051952 | 0.051952 | 0.0 | 63.39 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 26.48 Comm | 0.0031309 | 0.0031309 | 0.0031309 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.08 Other | | 0.005087 | | | 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 = 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 : 66823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66823 -455.65077 -455.65077 -171.89313 48.133177 -102.19254 -461.62002 -455.65077 0 66845 -455.65263 -455.65263 28.497841 53.275836 16.362314 15.855371 -455.65263 0 Loop time of 0.043848 on 1 procs for 22 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 = -455.650767507 -455.652628958 -455.652628958 Force two-norm initial, final = 0.603855 0.0801366 Force max component initial, final = 0.568149 0.0655466 Final line search alpha, max atom move = 1.78613e-06 1.17074e-07 Iterations, force evaluations = 22 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02867 | 0.02867 | 0.02867 | 0.0 | 65.39 Neigh | 0.010811 | 0.010811 | 0.010811 | 0.0 | 24.65 Comm | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.00274 | | | 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: 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 = 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 : 66845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66845 -455.69106 -455.69106 -116.84164 79.98567 -67.12309 -363.38751 -455.69106 0 66899 -455.69406 -455.69406 48.265623 104.00862 -25.982098 66.77035 -455.69406 0 Loop time of 0.078577 on 1 procs for 54 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 = -455.691057106 -455.694061355 -455.694061355 Force two-norm initial, final = 0.478343 0.15625 Force max component initial, final = 0.44718 0.127956 Final line search alpha, max atom move = 2.90249e-07 3.7139e-08 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054413 | 0.054413 | 0.054413 | 0.0 | 69.25 Neigh | 0.016211 | 0.016211 | 0.016211 | 0.0 | 20.63 Comm | 0.0026982 | 0.0026982 | 0.0026982 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.005193 | | | 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: 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 = 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 : 66899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66899 -455.71706 -455.71706 -48.716115 112.48554 -82.260006 -176.37388 -455.71706 0 66900 -455.71708 -455.71708 134.75694 207.124 108.0702 89.076611 -455.71708 0 66914 -455.71754 -455.71754 45.126539 38.476814 45.269076 51.633727 -455.71754 0 Loop time of 0.037009 on 1 procs for 15 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 = -455.717055655 -455.717542151 -455.717542151 Force two-norm initial, final = 0.288253 0.100965 Force max component initial, final = 0.217017 0.0635385 Final line search alpha, max atom move = 6.96126e-07 4.42308e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025474 | 0.025474 | 0.025474 | 0.0 | 68.83 Neigh | 0.0076075 | 0.0076075 | 0.0076075 | 0.0 | 20.56 Comm | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 3.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002586 | | | 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66914 -455.72087 -455.72087 18.55345 38.328307 29.823118 -12.491073 -455.72087 0 66919 -455.72088 -455.72088 33.424692 30.931611 33.146688 36.195778 -455.72088 0 Loop time of 0.0238812 on 1 procs for 5 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 = -455.720872469 -455.720880668 -455.720880668 Force two-norm initial, final = 0.0711162 0.0794774 Force max component initial, final = 0.0471573 0.044535 Final line search alpha, max atom move = 1.71312e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018838 | 0.018838 | 0.018838 | 0.0 | 78.88 Neigh | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 9.44 Comm | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001951 | | | 8.17 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 = 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 : 66919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66919 -455.7034 -455.7034 82.75901 24.722188 61.677025 161.87782 -455.7034 0 66920 -455.7034 -455.7034 82.75901 24.722188 61.677025 161.87782 -455.7034 0 Loop time of 0.0156131 on 1 procs for 1 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 = -455.703404239 -455.703404239 -455.703404239 Force two-norm initial, final = 0.220339 0.220339 Force max component initial, final = 0.199165 0.199165 Final line search alpha, max atom move = 1.91535e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013208 | 0.013208 | 0.013208 | 0.0 | 84.59 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.75 Comm | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001205 | | | 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: 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 : 66920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66920 -455.66594 -455.66594 199.60556 1.2935657 128.90992 468.61321 -455.66594 0 66933 -455.66726 -455.66726 18.209887 15.624589 15.309927 23.695144 -455.66726 0 Loop time of 0.0310249 on 1 procs for 13 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 = -455.665941484 -455.667262955 -455.667262955 Force two-norm initial, final = 0.616586 0.0548909 Force max component initial, final = 0.576554 0.0291473 Final line search alpha, max atom move = 2.61753e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022056 | 0.022056 | 0.022056 | 0.0 | 71.09 Neigh | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 19.11 Comm | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.001955 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66933 -455.61488 -455.61488 177.81928 -34.986642 104.46553 463.97896 -455.61488 0 66958 -455.61675 -455.61675 73.730007 99.048138 35.850902 86.290981 -455.61675 0 Loop time of 0.0598359 on 1 procs for 25 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.614877187 -455.616750199 -455.616750199 Force two-norm initial, final = 0.604531 0.16887 Force max component initial, final = 0.570925 0.121924 Final line search alpha, max atom move = 3.12874e-07 3.8147e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04006 | 0.04006 | 0.04006 | 0.0 | 66.95 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 21.70 Comm | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.00442 | | | 7.39 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: 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 = 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 : 66958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66958 -455.55432 -455.55432 263.66528 31.694832 135.96492 623.33609 -455.55432 0 66989 -455.55729 -455.55729 28.790144 31.625952 21.552611 33.19187 -455.55729 0 Loop time of 0.049134 on 1 procs for 31 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 = -455.554316934 -455.557288332 -455.557288332 Force two-norm initial, final = 0.808166 0.0674681 Force max component initial, final = 0.767077 0.0408361 Final line search alpha, max atom move = 2.05117e-06 8.37617e-08 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032594 | 0.032594 | 0.032594 | 0.0 | 66.34 Neigh | 0.01154 | 0.01154 | 0.01154 | 0.0 | 23.49 Comm | 0.0017843 | 0.0017843 | 0.0017843 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.003183 | | | 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: 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 = 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 : 66989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66989 -455.49096 -455.49096 238.00124 -28.231122 120.10811 622.12674 -455.49096 0 67000 -455.49371 -455.49371 86.682164 58.734662 72.840384 128.47145 -455.49371 0 67020 -455.49489 -455.49489 10.590441 0.61782195 -11.699529 42.853029 -455.49489 0 Loop time of 0.061162 on 1 procs for 31 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 = -455.490957149 -455.494894428 -455.494894428 Force two-norm initial, final = 0.809927 0.0684342 Force max component initial, final = 0.765718 0.0527329 Final line search alpha, max atom move = 1.4468e-06 7.62939e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040802 | 0.040802 | 0.040802 | 0.0 | 66.71 Neigh | 0.013926 | 0.013926 | 0.013926 | 0.0 | 22.77 Comm | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.10 Other | | 0.004162 | | | 6.80 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: 15624 ave 15624 max 15624 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 : 67020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67020 -455.43091 -455.43091 228.38462 -32.500542 78.963756 638.69064 -455.43091 0 67088 -455.43501 -455.43501 19.074645 15.21329 21.499942 20.510702 -455.43501 0 Loop time of 0.087229 on 1 procs for 68 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 = -455.430912759 -455.435006252 -455.435006252 Force two-norm initial, final = 0.823293 0.0461269 Force max component initial, final = 0.786243 0.0264731 Final line search alpha, max atom move = 5.04412e-06 1.33534e-07 Iterations, force evaluations = 68 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06087 | 0.06087 | 0.06087 | 0.0 | 69.78 Neigh | 0.017357 | 0.017357 | 0.017357 | 0.0 | 19.90 Comm | 0.0029926 | 0.0029926 | 0.0029926 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.09 Other | | 0.005933 | | | 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: 15624 ave 15624 max 15624 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 : 67088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67088 -455.3777 -455.3777 227.25348 -0.57276319 100.22421 582.10898 -455.3777 0 67100 -455.37992 -455.37992 -52.537697 -111.95909 -76.490628 30.836625 -455.37992 0 67177 -455.38153 -455.38153 4.2036409 -1.0015269 11.828036 1.7844135 -455.38153 0 Loop time of 0.116791 on 1 procs for 89 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 = -455.377703272 -455.381534325 -455.381534325 Force two-norm initial, final = 0.753057 0.0159632 Force max component initial, final = 0.716714 0.0145665 Final line search alpha, max atom move = 4.1901e-05 6.10352e-07 Iterations, force evaluations = 89 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077325 | 0.077325 | 0.077325 | 0.0 | 66.21 Neigh | 0.027805 | 0.027805 | 0.027805 | 0.0 | 23.81 Comm | 0.0041215 | 0.0041215 | 0.0041215 | 0.0 | 3.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.08 Other | | 0.007419 | | | 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: 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 = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67177 -455.33358 -455.33358 185.21717 -14.261098 76.599437 493.31316 -455.33358 0 67200 -455.33539 -455.33539 -24.005933 -68.564505 8.0547911 -11.508084 -455.33539 0 67207 -455.33542 -455.33542 7.4878885 2.6739281 -6.5961828 26.38592 -455.33542 0 Loop time of 0.046859 on 1 procs for 30 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 = -455.333580163 -455.335415443 -455.335415443 Force two-norm initial, final = 0.634615 0.0432038 Force max component initial, final = 0.6075 0.0324885 Final line search alpha, max atom move = 3.70046e-06 1.20222e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033844 | 0.033844 | 0.033844 | 0.0 | 72.23 Neigh | 0.0082567 | 0.0082567 | 0.0082567 | 0.0 | 17.62 Comm | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 3.41 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003102 | | | 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: 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 = 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 : 67207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67207 -455.29688 -455.29688 154.42389 -13.723849 44.969412 432.0261 -455.29688 0 67257 -455.2986 -455.2986 27.38227 30.676876 35.473537 15.996397 -455.2986 0 Loop time of 0.0903358 on 1 procs for 50 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 = -455.296875914 -455.298599984 -455.298599984 Force two-norm initial, final = 0.54751 0.0630116 Force max component initial, final = 0.53211 0.0436998 Final line search alpha, max atom move = 1.74586e-06 7.62939e-08 Iterations, force evaluations = 50 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06017 | 0.06017 | 0.06017 | 0.0 | 66.61 Neigh | 0.020472 | 0.020472 | 0.020472 | 0.0 | 22.66 Comm | 0.0032012 | 0.0032012 | 0.0032012 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Other | | 0.006417 | | | 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: 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 = 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 : 67257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67257 -455.27064 -455.27064 137.35802 17.520548 74.850861 319.70265 -455.27064 0 67300 -455.27144 -455.27144 0.16174745 -5.9322484 -1.2308415 7.6483323 -455.27144 0 67301 -455.27144 -455.27144 0.16174745 -5.9322484 -1.2308415 7.6483323 -455.27144 0 Loop time of 0.0855229 on 1 procs for 44 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 = -455.270641564 -455.271437339 -455.271437339 Force two-norm initial, final = 0.414406 0.0254059 Force max component initial, final = 0.393814 0.00942062 Final line search alpha, max atom move = 1.52588e-05 1.43747e-07 Iterations, force evaluations = 44 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054056 | 0.054056 | 0.054056 | 0.0 | 63.21 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 26.72 Comm | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 3.70 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 | 0.08 Other | | 0.005365 | | | 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: 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 = 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 : 67301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67301 -455.25446 -455.25446 70.617908 -12.561336 24.558648 199.85641 -455.25446 0 67327 -455.25481 -455.25481 8.9378062 13.249591 16.632556 -3.0687277 -455.25481 0 Loop time of 0.0483139 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 = -455.25445996 -455.254812269 -455.254812269 Force two-norm initial, final = 0.253891 0.037152 Force max component initial, final = 0.246214 0.0204925 Final line search alpha, max atom move = 7.14449e-06 1.46408e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031684 | 0.031684 | 0.031684 | 0.0 | 65.58 Neigh | 0.011528 | 0.011528 | 0.011528 | 0.0 | 23.86 Comm | 0.001791 | 0.001791 | 0.001791 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003274 | | | 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: 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 : 67327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67327 -455.24933 -455.24933 37.665318 15.620905 26.968788 70.406261 -455.24933 0 67328 -455.24933 -455.24933 37.665318 15.620905 26.968788 70.406261 -455.24933 0 Loop time of 0.016371 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.249333848 -455.249333848 -455.249333848 Force two-norm initial, final = 0.0973992 0.0973992 Force max component initial, final = 0.0867429 0.0867429 Final line search alpha, max atom move = 8.79541e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013426 | 0.013426 | 0.013426 | 0.0 | 82.01 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 6.87 Comm | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001318 | | | 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: 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 : 67328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67328 -455.25538 -455.25538 23.886796 27.640501 21.182654 22.837234 -455.25538 0 67330 -455.25539 -455.25539 3.1684752 6.3768367 0.69810237 2.4304866 -455.25539 0 Loop time of 0.0178869 on 1 procs for 2 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 = -455.25538485 -455.255385145 -455.255385145 Force two-norm initial, final = 0.0567397 0.0255997 Force max component initial, final = 0.034054 0.00785654 Final line search alpha, max atom move = 1.52588e-05 1.19881e-07 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015081 | 0.015081 | 0.015081 | 0.0 | 84.31 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.93 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.00154 | | | 8.61 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: 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 : 67330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67330 -455.27235 -455.27235 -52.24127 25.256685 -20.818808 -161.16169 -455.27235 0 67354 -455.27265 -455.27265 9.6887279 3.5347874 7.8440316 17.687365 -455.27265 0 Loop time of 0.0414751 on 1 procs for 24 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 = -455.27235304 -455.272654954 -455.272654954 Force two-norm initial, final = 0.213196 0.0284793 Force max component initial, final = 0.198559 0.0217933 Final line search alpha, max atom move = 7.55042e-06 1.64549e-07 Iterations, force evaluations = 24 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028225 | 0.028225 | 0.028225 | 0.0 | 68.05 Neigh | 0.0089092 | 0.0089092 | 0.0089092 | 0.0 | 21.48 Comm | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.002786 | | | 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: 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 = 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 : 67354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67354 -455.2995 -455.2995 -85.329802 25.096047 -27.743078 -253.34237 -455.2995 0 67372 -455.30014 -455.30014 36.901618 17.511637 16.360317 76.832901 -455.30014 0 Loop time of 0.0353179 on 1 procs for 18 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 = -455.299504614 -455.300135813 -455.300135813 Force two-norm initial, final = 0.329287 0.101 Force max component initial, final = 0.312112 0.0946689 Final line search alpha, max atom move = 6.74063e-07 6.38128e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024934 | 0.024934 | 0.024934 | 0.0 | 70.60 Neigh | 0.0066674 | 0.0066674 | 0.0066674 | 0.0 | 18.88 Comm | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002386 | | | 6.76 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: 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 = 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 : 67372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67372 -455.33567 -455.33567 -94.127834 37.145876 -31.360759 -288.16862 -455.33567 0 67397 -455.33685 -455.33685 59.612326 42.194609 56.352138 80.29023 -455.33685 0 Loop time of 0.048449 on 1 procs for 25 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.33567384 -455.336851001 -455.336851001 Force two-norm initial, final = 0.378064 0.134596 Force max component initial, final = 0.35498 0.0989156 Final line search alpha, max atom move = 4.43279e-07 4.38472e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031089 | 0.031089 | 0.031089 | 0.0 | 64.17 Neigh | 0.012457 | 0.012457 | 0.012457 | 0.0 | 25.71 Comm | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.00305 | | | 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: 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 = 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 : 67397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67397 -455.38005 -455.38005 -104.18135 55.036011 -2.9069909 -364.67306 -455.38005 0 67400 -455.38019 -455.38019 47.902483 -11.56237 3.7219692 151.54785 -455.38019 0 67414 -455.38192 -455.38192 41.781245 48.176475 31.552624 45.614638 -455.38192 0 Loop time of 0.0431402 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 = -455.380053128 -455.38192348 -455.38192348 Force two-norm initial, final = 0.473923 0.098547 Force max component initial, final = 0.449162 0.059325 Final line search alpha, max atom move = 8.04802e-07 4.77449e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030201 | 0.030201 | 0.030201 | 0.0 | 70.01 Neigh | 0.0082948 | 0.0082948 | 0.0082948 | 0.0 | 19.23 Comm | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 3.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003013 | | | 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: 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 = 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 : 67414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67414 -455.43211 -455.43211 -149.23122 55.442427 -38.628999 -464.50709 -455.43211 0 67438 -455.43434 -455.43434 -32.336543 -38.940493 -33.8209 -24.248237 -455.43434 0 Loop time of 0.0464029 on 1 procs for 24 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 = -455.432110047 -455.434344911 -455.434344911 Force two-norm initial, final = 0.596564 0.0782802 Force max component initial, final = 0.572048 0.0479413 Final line search alpha, max atom move = 2.27481e-06 1.09058e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030473 | 0.030473 | 0.030473 | 0.0 | 65.67 Neigh | 0.011276 | 0.011276 | 0.011276 | 0.0 | 24.30 Comm | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.002886 | | | 6.22 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: 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 : 67438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67438 -455.48865 -455.48865 -235.21962 -27.62091 -112.58915 -565.4488 -455.48865 0 67494 -455.49323 -455.49323 52.78419 76.594675 68.921228 12.836667 -455.49323 0 Loop time of 0.0849411 on 1 procs for 56 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 = -455.488646172 -455.493233703 -455.493233703 Force two-norm initial, final = 0.736458 0.138244 Force max component initial, final = 0.696282 0.0942847 Final line search alpha, max atom move = 3.71942e-07 3.50685e-08 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052742 | 0.052742 | 0.052742 | 0.0 | 62.09 Neigh | 0.023717 | 0.023717 | 0.023717 | 0.0 | 27.92 Comm | 0.003284 | 0.003284 | 0.003284 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.08 Other | | 0.005126 | | | 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: 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 = 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 : 67494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67494 -455.55027 -455.55027 -149.18549 109.15872 -17.719608 -538.99559 -455.55027 0 67500 -455.5526 -455.5526 374.51104 -145.83688 725.82094 543.54908 -455.5526 0 67513 -455.55362 -455.55362 14.014851 29.704851 -0.23732474 12.577026 -455.55362 0 Loop time of 0.0402811 on 1 procs for 19 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 = -455.550268017 -455.553624421 -455.553624421 Force two-norm initial, final = 0.712653 0.0576688 Force max component initial, final = 0.663558 0.0365553 Final line search alpha, max atom move = 2.08708e-06 7.62939e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02824 | 0.02824 | 0.02824 | 0.0 | 70.11 Neigh | 0.0077147 | 0.0077147 | 0.0077147 | 0.0 | 19.15 Comm | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.002818 | | | 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: 15600 ave 15600 max 15600 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 : 67513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67513 -455.60842 -455.60842 -176.72956 72.750954 -90.552317 -512.38731 -455.60842 0 67562 -455.61256 -455.61256 48.977615 74.857852 64.00374 8.0712535 -455.61256 0 Loop time of 0.0803871 on 1 procs for 49 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 = -455.608423421 -455.61255978 -455.61255978 Force two-norm initial, final = 0.667961 0.127439 Force max component initial, final = 0.630707 0.0921052 Final line search alpha, max atom move = 4.15069e-07 3.823e-08 Iterations, force evaluations = 49 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051711 | 0.051711 | 0.051711 | 0.0 | 64.33 Neigh | 0.020281 | 0.020281 | 0.020281 | 0.0 | 25.23 Comm | 0.0030515 | 0.0030515 | 0.0030515 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.10 Other | | 0.005263 | | | 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: 15624 ave 15624 max 15624 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 : 67562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67562 -455.66072 -455.66072 -124.63106 106.27863 -21.632043 -458.53977 -455.66072 0 67581 -455.66235 -455.66235 54.038353 82.271773 68.944477 10.898811 -455.66235 0 Loop time of 0.0474889 on 1 procs for 19 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 = -455.660723102 -455.662354753 -455.662354753 Force two-norm initial, final = 0.596378 0.139825 Force max component initial, final = 0.564324 0.101215 Final line search alpha, max atom move = 3.76892e-07 3.8147e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035273 | 0.035273 | 0.035273 | 0.0 | 74.28 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 14.00 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003929 | | | 8.27 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 = 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 : 67581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67581 -455.6973 -455.6973 -84.472511 86.909376 2.3593482 -342.68626 -455.6973 0 67600 -455.69902 -455.69902 -16.926546 47.728755 -13.935906 -84.572485 -455.69902 0 67643 -455.70119 -455.70119 40.202577 42.701518 25.387716 52.518498 -455.70119 0 Loop time of 0.0961921 on 1 procs for 62 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 = -455.697303739 -455.701192549 -455.701192549 Force two-norm initial, final = 0.451635 0.096016 Force max component initial, final = 0.421688 0.0646398 Final line search alpha, max atom move = 7.1364e-07 4.61296e-08 Iterations, force evaluations = 62 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058407 | 0.058407 | 0.058407 | 0.0 | 60.72 Neigh | 0.027861 | 0.027861 | 0.027861 | 0.0 | 28.96 Comm | 0.0037191 | 0.0037191 | 0.0037191 | 0.0 | 3.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.07 Other | | 0.006122 | | | 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: 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 = 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 : 67643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67643 -455.71987 -455.71987 -44.18241 30.738369 -8.0460607 -155.23954 -455.71987 0 67661 -455.7204 -455.7204 17.532636 25.657429 7.7660084 19.17447 -455.7204 0 Loop time of 0.0362439 on 1 procs for 18 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 = -455.719866946 -455.720404806 -455.720404806 Force two-norm initial, final = 0.209365 0.0480298 Force max component initial, final = 0.191008 0.0315649 Final line search alpha, max atom move = 4.8341e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024059 | 0.024059 | 0.024059 | 0.0 | 66.38 Neigh | 0.008244 | 0.008244 | 0.008244 | 0.0 | 22.75 Comm | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002603 | | | 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: 15624 ave 15624 max 15624 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 : 67661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67661 -455.71859 -455.71859 7.7259392 6.755618 18.231711 -1.8095112 -455.71859 0 67662 -455.71859 -455.71859 7.7259392 6.755618 18.231711 -1.8095112 -455.71859 0 Loop time of 0.011368 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 = -455.718591961 -455.718591961 -455.718591961 Force two-norm initial, final = 0.0368734 0.0368734 Force max component initial, final = 0.0224313 0.0224313 Final line search alpha, max atom move = 6.80244e-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 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.08 Other | | 0.0009115 | | | 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67662 -455.6959 -455.6959 74.036395 -19.880112 72.835069 169.15423 -455.6959 0 67680 -455.69631 -455.69631 -0.15752529 17.079134 -2.420502 -15.131207 -455.69631 0 Loop time of 0.037097 on 1 procs for 18 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 = -455.695902088 -455.696309282 -455.696309282 Force two-norm initial, final = 0.241032 0.0322885 Force max component initial, final = 0.208119 0.0210174 Final line search alpha, max atom move = 7.26009e-06 1.52588e-07 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024606 | 0.024606 | 0.024606 | 0.0 | 66.33 Neigh | 0.0087395 | 0.0087395 | 0.0087395 | 0.0 | 23.56 Comm | 0.001338 | 0.001338 | 0.001338 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.002376 | | | 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: 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 : 67680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67680 -455.65522 -455.65522 126.28349 -28.38966 84.84057 322.39956 -455.65522 0 67698 -455.65642 -455.65642 27.124401 7.1604254 41.666377 32.546401 -455.65642 0 Loop time of 0.0410969 on 1 procs for 18 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 = -455.65522042 -455.65641674 -455.65641674 Force two-norm initial, final = 0.431726 0.0706387 Force max component initial, final = 0.396684 0.05127 Final line search alpha, max atom move = 1.48808e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02583 | 0.02583 | 0.02583 | 0.0 | 62.85 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 26.24 Comm | 0.001693 | 0.001693 | 0.001693 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002759 | | | 6.71 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: 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 = 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 : 67698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67698 -455.60146 -455.60146 193.60499 -61.024141 145.80723 496.03189 -455.60146 0 67700 -455.60163 -455.60163 -56.601192 -35.677233 -22.285771 -111.84057 -455.60163 0 67745 -455.60436 -455.60436 17.992971 32.310051 12.426408 9.2424523 -455.60436 0 Loop time of 0.064409 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 = -455.601455522 -455.604360312 -455.604360312 Force two-norm initial, final = 0.665885 0.0457139 Force max component initial, final = 0.610368 0.0397752 Final line search alpha, max atom move = 5.3747e-06 2.1378e-07 Iterations, force evaluations = 47 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044546 | 0.044546 | 0.044546 | 0.0 | 69.16 Neigh | 0.012691 | 0.012691 | 0.012691 | 0.0 | 19.70 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 3.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004697 | | | 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: 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 = 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 : 67745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67745 -455.5427 -455.5427 209.61019 -36.611237 118.98439 546.45741 -455.5427 0 67773 -455.54514 -455.54514 43.952212 32.645761 52.584794 46.62608 -455.54514 0 Loop time of 0.0462101 on 1 procs for 28 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 = -455.542698529 -455.545138624 -455.545138624 Force two-norm initial, final = 0.714316 0.102053 Force max component initial, final = 0.672505 0.0647232 Final line search alpha, max atom move = 7.79542e-07 5.04544e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031079 | 0.031079 | 0.031079 | 0.0 | 67.26 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 22.26 Comm | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003099 | | | 6.71 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 = 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 : 67773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67773 -455.48127 -455.48127 254.40224 -17.471318 154.37164 626.30639 -455.48127 0 67800 -455.48482 -455.48482 -65.684839 -56.775434 44.296607 -184.57569 -455.48482 0 67846 -455.48561 -455.48561 6.1896251 -16.760347 3.3842143 31.945008 -455.48561 0 Loop time of 0.110912 on 1 procs for 73 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 = -455.481271416 -455.48561251 -455.48561251 Force two-norm initial, final = 0.825014 0.0461096 Force max component initial, final = 0.77087 0.0393117 Final line search alpha, max atom move = 4.10709e-06 1.61457e-07 Iterations, force evaluations = 73 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070774 | 0.070774 | 0.070774 | 0.0 | 63.81 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 25.94 Comm | 0.0041342 | 0.0041342 | 0.0041342 | 0.0 | 3.73 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.09 Other | | 0.00712 | | | 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 = 74 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 : 67846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67846 -455.52406 -455.52406 -141.93615 -69.890925 11.580277 -367.4978 -455.52406 0 67858 -455.52503 -455.52503 37.990695 74.419125 7.7926621 31.760299 -455.52503 0 Loop time of 0.0339642 on 1 procs for 12 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 = -455.524060822 -455.525034765 -455.525034765 Force two-norm initial, final = 0.476898 0.11065 Force max component initial, final = 0.452412 0.0916063 Final line search alpha, max atom move = 5.45544e-07 4.99753e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024565 | 0.024565 | 0.024565 | 0.0 | 72.33 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 16.82 Comm | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.00252 | | | 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: 15624 ave 15624 max 15624 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 : 67858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67858 -455.47031 -455.47031 235.99794 47.043952 103.03816 557.91171 -455.47031 0 67874 -455.47151 -455.47151 49.794464 12.382294 34.982324 102.01877 -455.47151 0 Loop time of 0.0435178 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 = -455.470309978 -455.471507232 -455.471507232 Force two-norm initial, final = 0.714782 0.134422 Force max component initial, final = 0.686735 0.125552 Final line search alpha, max atom move = 4.7132e-07 5.91753e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028302 | 0.028302 | 0.028302 | 0.0 | 65.04 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 24.34 Comm | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.00296 | | | 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: 15624 ave 15624 max 15624 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 : 67874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67874 -455.42079 -455.42079 236.58095 -12.425252 115.83494 606.33315 -455.42079 0 67900 -455.42319 -455.42319 -75.944662 -134.6159 -135.82929 42.611201 -455.42319 0 67915 -455.4234 -455.4234 51.832217 50.754591 46.700992 58.041067 -455.4234 0 Loop time of 0.069351 on 1 procs for 41 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 = -455.420794487 -455.42339519 -455.42339519 Force two-norm initial, final = 0.779256 0.112404 Force max component initial, final = 0.746439 0.0714356 Final line search alpha, max atom move = 5.47613e-07 3.91191e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043365 | 0.043365 | 0.043365 | 0.0 | 62.53 Neigh | 0.018925 | 0.018925 | 0.018925 | 0.0 | 27.29 Comm | 0.0026186 | 0.0026186 | 0.0026186 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004378 | | | 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: 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 = 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 : 67915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67915 -455.38119 -455.38119 207.21755 23.33725 107.81547 490.49992 -455.38119 0 67947 -455.38273 -455.38273 -12.262164 -17.872724 -1.8333949 -17.080373 -455.38273 0 Loop time of 0.058531 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 = -455.38119 -455.382733227 -455.382733227 Force two-norm initial, final = 0.632618 0.0373152 Force max component initial, final = 0.603934 0.0220121 Final line search alpha, max atom move = 9.55444e-06 2.10313e-07 Iterations, force evaluations = 32 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036896 | 0.036896 | 0.036896 | 0.0 | 63.04 Neigh | 0.015717 | 0.015717 | 0.015717 | 0.0 | 26.85 Comm | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.003694 | | | 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: 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 : 67947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67947 -455.34963 -455.34963 107.55469 -47.348576 41.827849 328.18481 -455.34963 0 68000 -455.35135 -455.35135 -24.698846 -87.222023 -5.1724383 18.297922 -455.35135 0 68011 -455.35167 -455.35167 45.205915 61.097168 53.283242 21.237334 -455.35167 0 Loop time of 0.0946062 on 1 procs for 64 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 = -455.349634571 -455.351666523 -455.351666523 Force two-norm initial, final = 0.427527 0.104857 Force max component initial, final = 0.404149 0.0752535 Final line search alpha, max atom move = 7.4112e-07 5.57718e-08 Iterations, force evaluations = 64 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062126 | 0.062126 | 0.062126 | 0.0 | 65.67 Neigh | 0.022881 | 0.022881 | 0.022881 | 0.0 | 24.19 Comm | 0.0033405 | 0.0033405 | 0.0033405 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.09 Other | | 0.006152 | | | 6.50 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: 15624 ave 15624 max 15624 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 = 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 : 68011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68011 -455.32968 -455.32968 125.77279 38.955174 80.453568 257.90963 -455.32968 0 68037 -455.33004 -455.33004 22.40281 18.912958 28.120773 20.1747 -455.33004 0 Loop time of 0.0482719 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 = -455.329683343 -455.330044849 -455.330044849 Force two-norm initial, final = 0.342018 0.0540351 Force max component initial, final = 0.317633 0.0346365 Final line search alpha, max atom move = 2.20271e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034207 | 0.034207 | 0.034207 | 0.0 | 70.86 Neigh | 0.0088482 | 0.0088482 | 0.0088482 | 0.0 | 18.33 Comm | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003488 | | | 7.23 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68037 -455.31918 -455.31918 67.036511 9.7772559 42.364597 148.96768 -455.31918 0 68055 -455.3193 -455.3193 7.4573537 15.028113 -4.5294373 11.873385 -455.3193 0 Loop time of 0.0352211 on 1 procs for 18 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 = -455.319177874 -455.319300308 -455.319300308 Force two-norm initial, final = 0.193498 0.0300852 Force max component initial, final = 0.183479 0.0185116 Final line search alpha, max atom move = 7.62939e-06 1.41232e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024588 | 0.024588 | 0.024588 | 0.0 | 69.81 Neigh | 0.0069387 | 0.0069387 | 0.0069387 | 0.0 | 19.70 Comm | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002432 | | | 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: 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 : 68055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68055 -455.31998 -455.31998 16.93903 23.308315 -1.6274902 29.136265 -455.31998 0 68056 -455.31998 -455.31998 16.93903 23.308315 -1.6274902 29.136265 -455.31998 0 Loop time of 0.013567 on 1 procs for 1 steps with 116 atoms 117.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.319979826 -455.319979826 -455.319979826 Force two-norm initial, final = 0.049837 0.049837 Force max component initial, final = 0.0358879 0.0358879 Final line search alpha, max atom move = 4.2518e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011274 | 0.011274 | 0.011274 | 0.0 | 83.10 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 6.34 Comm | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001035 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68056 -455.33207 -455.33207 -9.2142145 48.114391 -10.284566 -65.472469 -455.33207 0 68058 -455.33208 -455.33208 38.007963 48.738808 32.155728 33.129353 -455.33208 0 Loop time of 0.0168741 on 1 procs for 2 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 = -455.332069265 -455.332076957 -455.332076957 Force two-norm initial, final = 0.104208 0.0866183 Force max component initial, final = 0.080644 0.060028 Final line search alpha, max atom move = 1.54791e-06 9.29178e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013826 | 0.013826 | 0.013826 | 0.0 | 81.94 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 6.63 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001398 | | | 8.28 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: 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 : 68058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68058 -455.35437 -455.35437 -24.473452 82.688082 10.863604 -166.97204 -455.35437 0 68079 -455.35494 -455.35494 3.0807559 11.959533 -11.125191 8.4079256 -455.35494 0 Loop time of 0.041744 on 1 procs for 21 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 = -455.354374205 -455.354944681 -455.354944681 Force two-norm initial, final = 0.245801 0.0249289 Force max component initial, final = 0.205658 0.0147287 Final line search alpha, max atom move = 1.90702e-05 2.8088e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028557 | 0.028557 | 0.028557 | 0.0 | 68.41 Neigh | 0.0088203 | 0.0088203 | 0.0088203 | 0.0 | 21.13 Comm | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002831 | | | 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: 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 = 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 : 68079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68079 -455.38649 -455.38649 -96.470043 47.889553 -47.183611 -290.11607 -455.38649 0 68100 -455.38723 -455.38723 37.07052 46.581233 -34.393091 99.023418 -455.38723 0 68112 -455.3873 -455.3873 6.8676247 21.840492 -39.571809 38.334191 -455.3873 0 Loop time of 0.0683692 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 = -455.386493036 -455.387296234 -455.387296234 Force two-norm initial, final = 0.378787 0.074003 Force max component initial, final = 0.357317 0.0487301 Final line search alpha, max atom move = 1.52488e-06 7.43077e-08 Iterations, force evaluations = 33 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048719 | 0.048719 | 0.048719 | 0.0 | 71.26 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 17.71 Comm | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.09 Other | | 0.005082 | | | 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: 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 = 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 : 68112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68112 -455.42663 -455.42663 -128.38521 52.256923 -92.028611 -345.38393 -455.42663 0 68125 -455.42754 -455.42754 90.765531 57.265745 76.123705 138.90714 -455.42754 0 Loop time of 0.032748 on 1 procs for 13 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 = -455.426630432 -455.427538538 -455.427538538 Force two-norm initial, final = 0.460077 0.211441 Force max component initial, final = 0.425347 0.171096 Final line search alpha, max atom move = 2.22956e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023154 | 0.023154 | 0.023154 | 0.0 | 70.70 Neigh | 0.0062411 | 0.0062411 | 0.0062411 | 0.0 | 19.06 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002152 | | | 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: 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 : 68125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68125 -455.47206 -455.47206 -73.164277 76.616594 8.1635315 -304.27296 -455.47206 0 68140 -455.47479 -455.47479 -43.080282 -69.656222 -24.808551 -34.776074 -455.47479 0 Loop time of 0.037328 on 1 procs for 15 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 = -455.472055142 -455.474785126 -455.474785126 Force two-norm initial, final = 0.423936 0.107302 Force max component initial, final = 0.37466 0.0857514 Final line search alpha, max atom move = 1.31785e-06 1.13007e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026127 | 0.026127 | 0.026127 | 0.0 | 69.99 Neigh | 0.0072415 | 0.0072415 | 0.0072415 | 0.0 | 19.40 Comm | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002569 | | | 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: 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 : 68140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68140 -455.52436 -455.52436 -228.76589 -52.620762 -109.4969 -524.18 -455.52436 0 68199 -455.52786 -455.52786 23.447366 -7.1362444 28.306001 49.172341 -455.52786 0 Loop time of 0.0992661 on 1 procs for 59 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 = -455.524364606 -455.527855796 -455.527855796 Force two-norm initial, final = 0.681662 0.0733533 Force max component initial, final = 0.645395 0.0605532 Final line search alpha, max atom move = 1.18472e-06 7.17388e-08 Iterations, force evaluations = 59 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064286 | 0.064286 | 0.064286 | 0.0 | 64.76 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 24.95 Comm | 0.0037763 | 0.0037763 | 0.0037763 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.09 Other | | 0.006353 | | | 6.40 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: 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 = 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 : 68199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68199 -455.58014 -455.58014 -166.3015 25.605855 -69.960109 -454.55024 -455.58014 0 68200 -455.58021 -455.58021 177.62788 305.357 235.42511 -7.8984675 -455.58021 0 68227 -455.58248 -455.58248 28.755335 29.059853 16.889617 40.316536 -455.58248 0 Loop time of 0.056447 on 1 procs for 28 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 = -455.580137713 -455.582478357 -455.582478357 Force two-norm initial, final = 0.588309 0.073663 Force max component initial, final = 0.559554 0.0496395 Final line search alpha, max atom move = 1.13729e-06 5.64543e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038243 | 0.038243 | 0.038243 | 0.0 | 67.75 Neigh | 0.012224 | 0.012224 | 0.012224 | 0.0 | 21.66 Comm | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.003887 | | | 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 = 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 : 68227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68227 -455.63218 -455.63218 -146.24398 80.410057 -87.696365 -431.44562 -455.63218 0 68255 -455.63477 -455.63477 29.022882 30.228175 32.065868 24.774602 -455.63477 0 Loop time of 0.049701 on 1 procs for 28 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 = -455.632184005 -455.634765525 -455.634765525 Force two-norm initial, final = 0.576905 0.0757586 Force max component initial, final = 0.531032 0.0394639 Final line search alpha, max atom move = 1.93326e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032622 | 0.032622 | 0.032622 | 0.0 | 65.64 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 23.98 Comm | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003208 | | | 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 = 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 : 68255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68255 -455.67676 -455.67676 -121.70449 83.183245 -70.895042 -377.40166 -455.67676 0 68291 -455.67999 -455.67999 25.533987 41.021703 12.385645 23.194613 -455.67999 0 Loop time of 0.0597401 on 1 procs for 36 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.676760062 -455.679993966 -455.679993966 Force two-norm initial, final = 0.510434 0.0717769 Force max component initial, final = 0.464452 0.0504666 Final line search alpha, max atom move = 1.39209e-06 7.0254e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043218 | 0.043218 | 0.043218 | 0.0 | 72.34 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 17.22 Comm | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.004222 | | | 7.07 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68291 -455.70995 -455.70995 -89.788584 82.544842 -77.537375 -274.37322 -455.70995 0 68300 -455.71084 -455.71084 -312.93365 -214.00634 -476.19448 -248.60011 -455.71084 0 68312 -455.71143 -455.71143 63.596444 113.83869 12.731267 64.219377 -455.71143 0 Loop time of 0.042798 on 1 procs for 21 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 = -455.709953579 -455.711426672 -455.711426672 Force two-norm initial, final = 0.385816 0.16952 Force max component initial, final = 0.33762 0.140045 Final line search alpha, max atom move = 2.15269e-07 3.01473e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034464 | 0.034464 | 0.034464 | 0.0 | 80.53 Neigh | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 7.98 Comm | 0.001298 | 0.001298 | 0.001298 | 0.0 | 3.03 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.11 Other | | 0.003556 | | | 8.31 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: 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 : 68312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68312 -455.72439 -455.72439 5.5705746 145.64861 -47.227143 -81.70974 -455.72439 0 68321 -455.72475 -455.72475 5.6438099 20.241716 -3.590218 0.27993202 -455.72475 0 Loop time of 0.0313749 on 1 procs for 9 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 = -455.724390701 -455.724745325 -455.724745325 Force two-norm initial, final = 0.225396 0.0432342 Force max component initial, final = 0.179203 0.0249001 Final line search alpha, max atom move = 6.128e-06 1.52588e-07 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024801 | 0.024801 | 0.024801 | 0.0 | 79.05 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 9.59 Comm | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002584 | | | 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: 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 : 68321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68321 -455.71732 -455.71732 21.798574 47.598288 -21.544421 39.341856 -455.71732 0 68322 -455.71732 -455.71732 21.798574 47.598288 -21.544421 39.341856 -455.71732 0 Loop time of 0.0189509 on 1 procs for 1 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 = -455.717321328 -455.717321328 -455.717321328 Force two-norm initial, final = 0.0920722 0.0920722 Force max component initial, final = 0.0585634 0.0585634 Final line search alpha, max atom move = 1.30276e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015675 | 0.015675 | 0.015675 | 0.0 | 82.72 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 5.81 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001598 | | | 8.43 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68322 -455.68893 -455.68893 112.26639 64.99168 3.4389301 268.36856 -455.68893 0 68347 -455.68998 -455.68998 12.056907 14.787253 17.938155 3.4453142 -455.68998 0 Loop time of 0.0424831 on 1 procs for 25 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 = -455.688930692 -455.689980977 -455.689980977 Force two-norm initial, final = 0.359757 0.0395339 Force max component initial, final = 0.330192 0.0220738 Final line search alpha, max atom move = 5.73204e-06 1.26528e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027905 | 0.027905 | 0.027905 | 0.0 | 65.68 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 24.78 Comm | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002505 | | | 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: 15624 ave 15624 max 15624 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 : 68347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68347 -455.6437 -455.6437 159.13885 6.7697936 76.654707 393.99204 -455.6437 0 68359 -455.64481 -455.64481 55.377684 48.17289 50.405667 67.554494 -455.64481 0 Loop time of 0.031312 on 1 procs for 12 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 = -455.643701976 -455.644805171 -455.644805171 Force two-norm initial, final = 0.510616 0.130081 Force max component initial, final = 0.48479 0.0831085 Final line search alpha, max atom move = 6.53684e-07 5.43267e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022762 | 0.022762 | 0.022762 | 0.0 | 72.69 Neigh | 0.0052845 | 0.0052845 | 0.0052845 | 0.0 | 16.88 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002218 | | | 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: 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 = 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 : 68359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68359 -455.58487 -455.58487 238.69215 6.9666167 129.8984 579.21142 -455.58487 0 68384 -455.5874 -455.5874 29.104826 45.204807 34.570477 7.5391953 -455.5874 0 Loop time of 0.0503509 on 1 procs for 25 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 = -455.584869992 -455.587401599 -455.587401599 Force two-norm initial, final = 0.747441 0.075406 Force max component initial, final = 0.712753 0.0556504 Final line search alpha, max atom move = 1.11478e-06 6.20382e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031385 | 0.031385 | 0.031385 | 0.0 | 62.33 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 27.39 Comm | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003179 | | | 6.31 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: 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 = 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 : 68384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68384 -455.51905 -455.51905 235.45809 -16.816232 122.47239 600.71811 -455.51905 0 68400 -455.52231 -455.52231 190.00843 56.097884 255.79568 258.13171 -455.52231 0 68424 -455.52273 -455.52273 -19.903281 -25.522604 -8.6270478 -25.560191 -455.52273 0 Loop time of 0.061095 on 1 procs for 40 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 = -455.519050711 -455.522730617 -455.522730617 Force two-norm initial, final = 0.786702 0.0523014 Force max component initial, final = 0.739327 0.0314511 Final line search alpha, max atom move = 4.82496e-06 1.5175e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039787 | 0.039787 | 0.039787 | 0.0 | 65.12 Neigh | 0.015095 | 0.015095 | 0.015095 | 0.0 | 24.71 Comm | 0.002269 | 0.002269 | 0.002269 | 0.0 | 3.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.10 Other | | 0.003867 | | | 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: 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 = 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 : 68424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68424 -455.4532 -455.4532 200.34914 -76.793114 78.684962 599.15558 -455.4532 0 68463 -455.45673 -455.45673 1.4486359 -5.204315 5.7688778 3.7813451 -455.45673 0 Loop time of 0.0503421 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 = -455.453198549 -455.456726289 -455.456726289 Force two-norm initial, final = 0.776115 0.0224664 Force max component initial, final = 0.737547 0.00710258 Final line search alpha, max atom move = 1.52588e-05 1.08377e-07 Iterations, force evaluations = 39 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037971 | 0.037971 | 0.037971 | 0.0 | 75.43 Neigh | 0.0072746 | 0.0072746 | 0.0072746 | 0.0 | 14.45 Comm | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003436 | | | 6.83 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68463 -455.39097 -455.39097 227.931 -29.60324 88.510944 624.88529 -455.39097 0 68500 -455.39449 -455.39449 40.780623 75.566651 32.753515 14.021703 -455.39449 0 68511 -455.39459 -455.39459 19.93865 -4.2338162 37.512095 26.537672 -455.39459 0 Loop time of 0.0752389 on 1 procs for 48 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 = -455.390967998 -455.394586404 -455.394586404 Force two-norm initial, final = 0.80271 0.0590391 Force max component initial, final = 0.769347 0.0461952 Final line search alpha, max atom move = 3.11753e-06 1.44015e-07 Iterations, force evaluations = 48 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05148 | 0.05148 | 0.05148 | 0.0 | 68.42 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 21.07 Comm | 0.0025897 | 0.0025897 | 0.0025897 | 0.0 | 3.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.005241 | | | 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 = 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 : 68511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68511 -455.33642 -455.33642 235.61199 -12.063911 112.59643 606.30345 -455.33642 0 68579 -455.33997 -455.33997 -36.028851 -24.020498 -35.184229 -48.881826 -455.33997 0 Loop time of 0.0984631 on 1 procs for 68 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 = -455.336415736 -455.339970795 -455.339970795 Force two-norm initial, final = 0.782632 0.0996701 Force max component initial, final = 0.746601 0.0601808 Final line search alpha, max atom move = 1.42543e-06 8.57835e-08 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067962 | 0.067962 | 0.067962 | 0.0 | 69.02 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 20.52 Comm | 0.0034375 | 0.0034375 | 0.0034375 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.09 Other | | 0.006766 | | | 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: 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 = 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 : 68579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68579 -455.29126 -455.29126 152.27947 -30.934598 29.90339 457.86962 -455.29126 0 68600 -455.29384 -455.29384 -78.432005 -96.716528 -77.922591 -60.656897 -455.29384 0 68609 -455.29392 -455.29392 11.871496 19.866082 -1.0826328 16.831038 -455.29392 0 Loop time of 0.0502639 on 1 procs for 30 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 = -455.291257479 -455.293924745 -455.293924745 Force two-norm initial, final = 0.601196 0.0439077 Force max component initial, final = 0.563941 0.0244749 Final line search alpha, max atom move = 3.28431e-06 8.0383e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033887 | 0.033887 | 0.033887 | 0.0 | 67.42 Neigh | 0.011353 | 0.011353 | 0.011353 | 0.0 | 22.59 Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 3.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.11 Other | | 0.003187 | | | 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: 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 = 29 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 : 68609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68609 -455.25539 -455.25539 166.07625 11.365686 53.992567 432.8705 -455.25539 0 68632 -455.25737 -455.25737 -41.25112 -14.72035 -47.327586 -61.705424 -455.25737 0 Loop time of 0.0487211 on 1 procs for 23 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 = -455.255388236 -455.257368164 -455.257368164 Force two-norm initial, final = 0.557851 0.100934 Force max component initial, final = 0.533223 0.0760005 Final line search alpha, max atom move = 1.60413e-06 1.21915e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031574 | 0.031574 | 0.031574 | 0.0 | 64.80 Neigh | 0.012148 | 0.012148 | 0.012148 | 0.0 | 24.93 Comm | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003221 | | | 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: 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 = 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 : 68632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68632 -455.22979 -455.22979 74.598934 -20.285235 -3.5716996 247.65374 -455.22979 0 68671 -455.23136 -455.23136 23.383528 22.834169 26.553076 20.763338 -455.23136 0 Loop time of 0.070931 on 1 procs for 39 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.229789073 -455.231361264 -455.231361264 Force two-norm initial, final = 0.32307 0.0536334 Force max component initial, final = 0.305121 0.0327186 Final line search alpha, max atom move = 3.41709e-06 1.11803e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043728 | 0.043728 | 0.043728 | 0.0 | 61.65 Neigh | 0.01988 | 0.01988 | 0.01988 | 0.0 | 28.03 Comm | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.00457 | | | 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 = 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 : 68671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68671 -455.2151 -455.2151 96.554209 22.508113 55.333787 211.82073 -455.2151 0 68700 -455.21566 -455.21566 -162.11248 -268.19722 -96.723629 -121.41659 -455.21566 0 68718 -455.2161 -455.2161 18.051746 -0.29275165 47.47089 6.9770993 -455.2161 0 Loop time of 0.0687442 on 1 procs for 47 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 = -455.215098836 -455.216104586 -455.216104586 Force two-norm initial, final = 0.277247 0.0613989 Force max component initial, final = 0.260992 0.0584979 Final line search alpha, max atom move = 2.63208e-06 1.53971e-07 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046098 | 0.046098 | 0.046098 | 0.0 | 67.06 Neigh | 0.01561 | 0.01561 | 0.01561 | 0.0 | 22.71 Comm | 0.002476 | 0.002476 | 0.002476 | 0.0 | 3.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004473 | | | 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: 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 = 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 : 68718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68718 -455.21125 -455.21125 44.94216 4.6463921 58.116291 72.063796 -455.21125 0 68719 -455.21125 -455.21125 44.94216 4.6463921 58.116291 72.063796 -455.21125 0 Loop time of 0.0135829 on 1 procs for 1 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 = -455.211248142 -455.211248142 -455.211248142 Force two-norm initial, final = 0.115389 0.115389 Force max component initial, final = 0.0887996 0.0887996 Final line search alpha, max atom move = 8.5917e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011418 | 0.011418 | 0.011418 | 0.0 | 84.06 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 5.09 Comm | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.13 Other | | 0.001074 | | | 7.91 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: 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 : 68719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68719 -455.21749 -455.21749 25.46343 13.456803 49.195784 13.737704 -455.21749 0 68720 -455.21749 -455.21749 25.46343 13.456803 49.195784 13.737704 -455.21749 0 Loop time of 0.0133171 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 = -455.217491488 -455.217491488 -455.217491488 Force two-norm initial, final = 0.0670416 0.0670416 Force max component initial, final = 0.0606208 0.0606208 Final line search alpha, max atom move = 2.51709e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011716 | 0.011716 | 0.011716 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.12 Other | | 0.001231 | | | 9.24 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68720 -455.23422 -455.23422 -39.55754 24.526969 21.910636 -165.11023 -455.23422 0 68752 -455.23463 -455.23463 6.8594629 4.4111245 4.4874829 11.679781 -455.23463 0 Loop time of 0.059504 on 1 procs for 32 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 = -455.234222199 -455.23462802 -455.23462802 Force two-norm initial, final = 0.217594 0.0231444 Force max component initial, final = 0.203455 0.0143934 Final line search alpha, max atom move = 1.22345e-05 1.76096e-07 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035511 | 0.035511 | 0.035511 | 0.0 | 59.68 Neigh | 0.018013 | 0.018013 | 0.018013 | 0.0 | 30.27 Comm | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.003511 | | | 5.90 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: 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 = 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 : 68752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68752 -455.26121 -455.26121 -98.555242 16.965762 -37.615009 -275.01648 -455.26121 0 68770 -455.26187 -455.26187 10.263974 10.063972 10.814386 9.9135645 -455.26187 0 Loop time of 0.034435 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 = -455.261209458 -455.261865677 -455.261865677 Force two-norm initial, final = 0.35592 0.0319315 Force max component initial, final = 0.338867 0.0133236 Final line search alpha, max atom move = 9.59959e-06 1.27901e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023041 | 0.023041 | 0.023041 | 0.0 | 66.91 Neigh | 0.0078986 | 0.0078986 | 0.0078986 | 0.0 | 22.94 Comm | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002173 | | | 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: 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 : 68770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68770 -455.29725 -455.29725 -131.24321 20.740366 -42.618727 -371.85126 -455.29725 0 68790 -455.29855 -455.29855 14.218538 -15.262726 41.86522 16.05312 -455.29855 0 Loop time of 0.0483649 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 = -455.297250365 -455.298545208 -455.298545208 Force two-norm initial, final = 0.475979 0.0687418 Force max component initial, final = 0.458137 0.0515737 Final line search alpha, max atom move = 1.47932e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033584 | 0.033584 | 0.033584 | 0.0 | 69.44 Neigh | 0.0094168 | 0.0094168 | 0.0094168 | 0.0 | 19.47 Comm | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003605 | | | 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: 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 : 68790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68790 -455.34222 -455.34222 -159.7727 -10.31727 -20.461859 -448.53897 -455.34222 0 68800 -455.34349 -455.34349 68.607619 146.85334 -71.531682 130.5012 -455.34349 0 68815 -455.34432 -455.34432 58.220099 61.658787 63.348731 49.652781 -455.34432 0 Loop time of 0.054599 on 1 procs for 25 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 = -455.342221703 -455.344319638 -455.344319638 Force two-norm initial, final = 0.568275 0.129829 Force max component initial, final = 0.552544 0.0780187 Final line search alpha, max atom move = 4.88947e-07 3.8147e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038158 | 0.038158 | 0.038158 | 0.0 | 69.89 Neigh | 0.010587 | 0.010587 | 0.010587 | 0.0 | 19.39 Comm | 0.001914 | 0.001914 | 0.001914 | 0.0 | 3.51 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003873 | | | 7.09 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: 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 : 68815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68815 -455.39465 -455.39465 -140.92656 59.624076 -6.2119814 -476.19177 -455.39465 0 68859 -455.39831 -455.39831 10.545648 1.7988698 16.92238 12.915693 -455.39831 0 Loop time of 0.066612 on 1 procs for 44 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 = -455.394647581 -455.398305075 -455.398305075 Force two-norm initial, final = 0.621806 0.0383838 Force max component initial, final = 0.586507 0.0208386 Final line search alpha, max atom move = 4.37362e-06 9.114e-08 Iterations, force evaluations = 44 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045417 | 0.045417 | 0.045417 | 0.0 | 68.18 Neigh | 0.014334 | 0.014334 | 0.014334 | 0.0 | 21.52 Comm | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004363 | | | 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: 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 = 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 : 68859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68859 -455.45495 -455.45495 -202.80758 7.6091119 -58.231284 -557.80056 -455.45495 0 68895 -455.45893 -455.45893 36.340903 46.661287 35.07764 27.283781 -455.45893 0 Loop time of 0.0639949 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.454953047 -455.458934536 -455.458934536 Force two-norm initial, final = 0.718723 0.0847098 Force max component initial, final = 0.686916 0.0574419 Final line search alpha, max atom move = 9.21678e-07 5.2943e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040223 | 0.040223 | 0.040223 | 0.0 | 62.85 Neigh | 0.017245 | 0.017245 | 0.017245 | 0.0 | 26.95 Comm | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.004042 | | | 6.32 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: 15624 ave 15624 max 15624 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 : 68895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68895 -455.51944 -455.51944 -177.85232 74.319702 -45.439496 -562.43717 -455.51944 0 68900 -455.52075 -455.52075 -330.44934 -919.56348 127.44248 -199.22702 -455.52075 0 68988 -455.52464 -455.52464 15.85556 -3.0767979 24.85491 25.788568 -455.52464 0 Loop time of 0.116547 on 1 procs for 93 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 = -455.519437159 -455.524641151 -455.524641151 Force two-norm initial, final = 0.72422 0.0463206 Force max component initial, final = 0.692482 0.0317597 Final line search alpha, max atom move = 4.80445e-06 1.52588e-07 Iterations, force evaluations = 93 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076985 | 0.076985 | 0.076985 | 0.0 | 66.05 Neigh | 0.027661 | 0.027661 | 0.027661 | 0.0 | 23.73 Comm | 0.0042553 | 0.0042553 | 0.0042553 | 0.0 | 3.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.09 Other | | 0.00752 | | | 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: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 71 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 : 68988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68988 -455.58486 -455.58486 -190.68565 36.289754 -57.178485 -551.16822 -455.58486 0 69000 -455.58704 -455.58704 -11.84929 -78.774783 45.18 -1.9530874 -455.58704 0 69010 -455.58753 -455.58753 26.164629 17.667521 -8.7940698 69.620436 -455.58753 0 Loop time of 0.043324 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 = -455.584856452 -455.587531636 -455.587531636 Force two-norm initial, final = 0.708071 0.0964641 Force max component initial, final = 0.678488 0.0857293 Final line search alpha, max atom move = 8.73422e-07 7.48778e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03097 | 0.03097 | 0.03097 | 0.0 | 71.48 Neigh | 0.0076001 | 0.0076001 | 0.0076001 | 0.0 | 17.54 Comm | 0.001514 | 0.001514 | 0.001514 | 0.0 | 3.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003181 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69010 -455.64095 -455.64095 -165.24076 38.306436 -84.289555 -449.73916 -455.64095 0 69037 -455.64404 -455.64404 15.887171 26.521417 3.1133621 18.026734 -455.64404 0 Loop time of 0.051934 on 1 procs for 27 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 = -455.640948258 -455.644044058 -455.644044058 Force two-norm initial, final = 0.588076 0.0562464 Force max component initial, final = 0.553534 0.0326305 Final line search alpha, max atom move = 3.11113e-06 1.01517e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034606 | 0.034606 | 0.034606 | 0.0 | 66.63 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 22.78 Comm | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003602 | | | 6.94 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: 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 = 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 : 69037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69037 -455.68582 -455.68582 -147.52695 14.614689 -54.529251 -402.66628 -455.68582 0 69083 -455.68905 -455.68905 49.672243 58.130501 53.484789 37.40144 -455.68905 0 Loop time of 0.078155 on 1 procs for 46 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 = -455.685818869 -455.68905477 -455.68905477 Force two-norm initial, final = 0.526954 0.115142 Force max component initial, final = 0.495528 0.0715118 Final line search alpha, max atom move = 6.0208e-07 4.30558e-08 Iterations, force evaluations = 46 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054963 | 0.054963 | 0.054963 | 0.0 | 70.33 Neigh | 0.01456 | 0.01456 | 0.01456 | 0.0 | 18.63 Comm | 0.0027182 | 0.0027182 | 0.0027182 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.08 Other | | 0.00585 | | | 7.49 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: 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 = 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 : 69083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69083 -455.71607 -455.71607 -67.52924 21.953794 27.272916 -251.81443 -455.71607 0 69100 -455.71669 -455.71669 14.914534 22.644703 31.710677 -9.6117786 -455.71669 0 69101 -455.71669 -455.71669 14.914534 22.644703 31.710677 -9.6117786 -455.71669 0 Loop time of 0.0399179 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 = -455.716071889 -455.716686725 -455.716686725 Force two-norm initial, final = 0.325656 0.0567181 Force max component initial, final = 0.309839 0.0390136 Final line search alpha, max atom move = 3.03987e-06 1.18596e-07 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02269 | 0.02269 | 0.02269 | 0.0 | 56.84 Neigh | 0.013342 | 0.013342 | 0.013342 | 0.0 | 33.42 Comm | 0.001605 | 0.001605 | 0.001605 | 0.0 | 4.02 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 | 0.08 Other | | 0.002229 | | | 5.59 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 = 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 : 69101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69101 -455.72376 -455.72376 -30.616289 -24.084169 48.290281 -116.05498 -455.72376 0 69159 -455.72534 -455.72534 5.8027567 4.808937 5.8462266 6.7531065 -455.72534 0 Loop time of 0.0900369 on 1 procs for 58 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 = -455.723755685 -455.72534402 -455.72534402 Force two-norm initial, final = 0.16153 0.0264651 Force max component initial, final = 0.142788 0.00830932 Final line search alpha, max atom move = 1.52588e-05 1.2679e-07 Iterations, force evaluations = 58 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058845 | 0.058845 | 0.058845 | 0.0 | 65.36 Neigh | 0.021674 | 0.021674 | 0.021674 | 0.0 | 24.07 Comm | 0.0034211 | 0.0034211 | 0.0034211 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.09 Other | | 0.006016 | | | 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 = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69159 -455.71151 -455.71151 37.560306 -47.499113 67.986324 92.193707 -455.71151 0 69160 -455.71151 -455.71151 37.560306 -47.499113 67.986324 92.193707 -455.71151 0 Loop time of 0.013757 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 = -455.71151284 -455.71151284 -455.71151284 Force two-norm initial, final = 0.156768 0.156768 Force max component initial, final = 0.113427 0.113427 Final line search alpha, max atom move = 3.36313e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011568 | 0.011568 | 0.011568 | 0.0 | 84.09 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 5.20 Comm | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.12 Other | | 0.001033 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69160 -455.67795 -455.67795 137.01224 -112.50907 166.27875 357.26705 -455.67795 0 69180 -455.67917 -455.67917 17.313156 34.135086 5.4386372 12.365745 -455.67917 0 Loop time of 0.036334 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 = -455.677954011 -455.679169403 -455.679169403 Force two-norm initial, final = 0.52082 0.0512136 Force max component initial, final = 0.43955 0.042015 Final line search alpha, max atom move = 3.70398e-06 1.55623e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024994 | 0.024994 | 0.024994 | 0.0 | 68.79 Neigh | 0.0074713 | 0.0074713 | 0.0074713 | 0.0 | 20.56 Comm | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.00247 | | | 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 = 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 : 69180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69180 -455.63085 -455.63085 164.23881 -44.759248 122.45269 415.02299 -455.63085 0 69200 -455.63275 -455.63275 -18.104707 -33.192568 -33.498335 12.376783 -455.63275 0 69222 -455.6331 -455.6331 23.040963 24.427408 20.08527 24.610212 -455.6331 0 Loop time of 0.080617 on 1 procs for 42 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 = -455.630851276 -455.633095321 -455.633095321 Force two-norm initial, final = 0.558268 0.0536245 Force max component initial, final = 0.510651 0.0302754 Final line search alpha, max atom move = 3.38111e-06 1.02365e-07 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049553 | 0.049553 | 0.049553 | 0.0 | 61.47 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 27.64 Comm | 0.0032034 | 0.0032034 | 0.0032034 | 0.0 | 3.97 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.005499 | | | 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: 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 = 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 : 69222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69222 -455.57635 -455.57635 200.79268 -52.486718 138.89099 515.97378 -455.57635 0 69261 -455.57879 -455.57879 3.4545534 5.1862505 4.6278185 0.5495912 -455.57879 0 Loop time of 0.059644 on 1 procs for 39 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 = -455.576345862 -455.578785345 -455.578785345 Force two-norm initial, final = 0.681104 0.0215927 Force max component initial, final = 0.63493 0.00638453 Final line search alpha, max atom move = 1.52588e-05 9.74202e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040463 | 0.040463 | 0.040463 | 0.0 | 67.84 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 21.82 Comm | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.003958 | | | 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: 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 : 69261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69261 -455.51924 -455.51924 203.19614 -48.894824 117.38626 541.09698 -455.51924 0 69300 -455.52232 -455.52232 -72.951488 -95.29412 -9.7054466 -113.8549 -455.52232 0 69345 -455.52265 -455.52265 19.772015 2.576123 -2.7961318 59.536053 -455.52265 0 Loop time of 0.134451 on 1 procs for 84 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 = -455.519241302 -455.522645452 -455.522645452 Force two-norm initial, final = 0.708107 0.0750613 Force max component initial, final = 0.665942 0.0732595 Final line search alpha, max atom move = 1.44031e-06 1.05516e-07 Iterations, force evaluations = 84 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08708 | 0.08708 | 0.08708 | 0.0 | 64.77 Neigh | 0.033572 | 0.033572 | 0.033572 | 0.0 | 24.97 Comm | 0.004905 | 0.004905 | 0.004905 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.08 Other | | 0.008766 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 81 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 : 69345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69345 -455.56263 -455.56263 -138.36887 -54.820144 -3.1359943 -357.15048 -455.56263 0 69371 -455.56384 -455.56384 40.374034 49.187607 43.511546 28.422948 -455.56384 0 Loop time of 0.0502629 on 1 procs for 26 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 = -455.562626871 -455.563836486 -455.563836486 Force two-norm initial, final = 0.462013 0.0909535 Force max component initial, final = 0.439618 0.0605364 Final line search alpha, max atom move = 7.21133e-07 4.36548e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032392 | 0.032392 | 0.032392 | 0.0 | 64.45 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 25.32 Comm | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003293 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 69371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69371 -455.51036 -455.51036 235.32159 12.207118 152.33598 541.42167 -455.51036 0 69400 -455.51262 -455.51262 15.452814 0.6812738 -5.4790872 51.156256 -455.51262 0 69411 -455.51269 -455.51269 14.698613 -15.322357 33.498874 25.919323 -455.51269 0 Loop time of 0.0654259 on 1 procs for 40 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 = -455.510360533 -455.512686712 -455.512686712 Force two-norm initial, final = 0.716572 0.0583521 Force max component initial, final = 0.666346 0.0412368 Final line search alpha, max atom move = 3.28472e-06 1.35451e-07 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042156 | 0.042156 | 0.042156 | 0.0 | 64.43 Neigh | 0.016644 | 0.016644 | 0.016644 | 0.0 | 25.44 Comm | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 3.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004166 | | | 6.37 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: 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 = 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 : 69411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69411 -455.46431 -455.46431 195.58116 -46.407298 123.28498 509.8658 -455.46431 0 69444 -455.46644 -455.46644 38.350421 17.288661 27.622337 70.140265 -455.46644 0 Loop time of 0.064851 on 1 procs for 33 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 = -455.464308431 -455.466437624 -455.466437624 Force two-norm initial, final = 0.665086 0.0983526 Force max component initial, final = 0.627614 0.0863232 Final line search alpha, max atom move = 8.83818e-07 7.62939e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040468 | 0.040468 | 0.040468 | 0.0 | 62.40 Neigh | 0.017743 | 0.017743 | 0.017743 | 0.0 | 27.36 Comm | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004146 | | | 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: 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 : 69444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69444 -455.42561 -455.42561 189.78842 -17.423388 95.823678 490.96496 -455.42561 0 69491 -455.42746 -455.42746 25.981013 31.677854 33.712812 12.552373 -455.42746 0 Loop time of 0.06619 on 1 procs for 47 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 = -455.425612394 -455.42745784 -455.42745784 Force two-norm initial, final = 0.629721 0.0632027 Force max component initial, final = 0.604427 0.0415118 Final line search alpha, max atom move = 2.61269e-06 1.08457e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044044 | 0.044044 | 0.044044 | 0.0 | 66.54 Neigh | 0.015536 | 0.015536 | 0.015536 | 0.0 | 23.47 Comm | 0.0024307 | 0.0024307 | 0.0024307 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.09 Other | | 0.004119 | | | 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 = 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 : 69491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69491 -455.39564 -455.39564 141.36787 -4.13545 81.162183 347.07687 -455.39564 0 69500 -455.39643 -455.39643 -48.509513 -35.429495 -57.150766 -52.948277 -455.39643 0 69536 -455.39705 -455.39705 6.9600131 0.79151956 7.8093474 12.279172 -455.39705 0 Loop time of 0.0702939 on 1 procs for 45 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 = -455.395644795 -455.39705395 -455.39705395 Force two-norm initial, final = 0.453774 0.0263218 Force max component initial, final = 0.427342 0.0151174 Final line search alpha, max atom move = 1.52588e-05 2.30673e-07 Iterations, force evaluations = 45 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04482 | 0.04482 | 0.04482 | 0.0 | 63.76 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 26.18 Comm | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 3.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004368 | | | 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: 15624 ave 15624 max 15624 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 : 69536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69536 -455.37581 -455.37581 84.946368 -26.47484 37.195913 244.11803 -455.37581 0 69560 -455.37628 -455.37628 74.503444 60.090135 84.430258 78.989941 -455.37628 0 Loop time of 0.05038 on 1 procs for 24 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 = -455.37581008 -455.376284317 -455.376284317 Force two-norm initial, final = 0.314363 0.163424 Force max component initial, final = 0.300607 0.103976 Final line search alpha, max atom move = 2.39894e-07 2.49433e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031259 | 0.031259 | 0.031259 | 0.0 | 62.05 Neigh | 0.013958 | 0.013958 | 0.013958 | 0.0 | 27.71 Comm | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003154 | | | 6.26 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: 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 = 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 : 69560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69560 -455.36615 -455.36615 117.77667 48.774795 99.37101 205.1842 -455.36615 0 69578 -455.36632 -455.36632 19.183892 13.302948 12.880755 31.367975 -455.36632 0 Loop time of 0.0393288 on 1 procs for 18 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 = -455.366146263 -455.366321141 -455.366321141 Force two-norm initial, final = 0.288771 0.0485846 Force max component initial, final = 0.252672 0.0386264 Final line search alpha, max atom move = 4.3251e-06 1.67063e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026929 | 0.026929 | 0.026929 | 0.0 | 68.47 Neigh | 0.008091 | 0.008091 | 0.008091 | 0.0 | 20.57 Comm | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.00284 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69578 -455.36756 -455.36756 29.78416 23.101266 16.085592 50.165623 -455.36756 0 69580 -455.36756 -455.36756 28.294329 21.673327 14.703475 48.506184 -455.36756 0 Loop time of 0.0192771 on 1 procs for 2 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 = -455.367555872 -455.367555915 -455.367555915 Force two-norm initial, final = 0.0734971 0.0706539 Force max component initial, final = 0.0617799 0.0597363 Final line search alpha, max atom move = 1.27718e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015626 | 0.015626 | 0.015626 | 0.0 | 81.06 Neigh | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 7.50 Comm | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001606 | | | 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: 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 : 69580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69580 -455.37997 -455.37997 5.7970605 51.444763 5.9862471 -40.039828 -455.37997 0 69588 -455.38005 -455.38005 17.516171 21.054455 14.007552 17.486506 -455.38005 0 Loop time of 0.0209501 on 1 procs for 8 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.379967093 -455.380048793 -455.380048793 Force two-norm initial, final = 0.0879999 0.0407661 Force max component initial, final = 0.0633552 0.0259276 Final line search alpha, max atom move = 6.06269e-06 1.57191e-07 Iterations, force evaluations = 8 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015147 | 0.015147 | 0.015147 | 0.0 | 72.30 Neigh | 0.0037577 | 0.0037577 | 0.0037577 | 0.0 | 17.94 Comm | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Other | | 0.001311 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69588 -455.40263 -455.40263 -40.593593 62.416288 -8.5206016 -175.67647 -455.40263 0 69598 -455.40289 -455.40289 29.46245 35.371853 26.992347 26.023149 -455.40289 0 Loop time of 0.026036 on 1 procs for 10 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 = -455.402634941 -455.402886661 -455.402886661 Force two-norm initial, final = 0.239346 0.0717065 Force max component initial, final = 0.216346 0.0435543 Final line search alpha, max atom move = 1.14501e-06 4.98701e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018594 | 0.018594 | 0.018594 | 0.0 | 71.42 Neigh | 0.0047889 | 0.0047889 | 0.0047889 | 0.0 | 18.39 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.001677 | | | 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: 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 : 69598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69598 -455.43388 -455.43388 -64.768602 77.831972 -11.70249 -260.43529 -455.43388 0 69600 -455.43395 -455.43395 -45.875686 -62.887897 -65.048034 -9.6911256 -455.43395 0 69619 -455.43511 -455.43511 20.203272 57.829077 22.141149 -19.360409 -455.43511 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 = -455.433878692 -455.435109856 -455.435109856 Force two-norm initial, final = 0.356825 0.083382 Force max component initial, final = 0.32071 0.0712036 Final line search alpha, max atom move = 1.35132e-06 9.62189e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031395 | 0.031395 | 0.031395 | 0.0 | 72.70 Neigh | 0.0069652 | 0.0069652 | 0.0069652 | 0.0 | 16.13 Comm | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 3.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003281 | | | 7.60 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: 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 : 69619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69619 -455.47397 -455.47397 -110.90064 95.088112 -36.400325 -391.38972 -455.47397 0 69654 -455.47507 -455.47507 104.88245 82.1295 121.38515 111.13271 -455.47507 0 Loop time of 0.0689771 on 1 procs for 35 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 = -455.473972801 -455.47507194 -455.47507194 Force two-norm initial, final = 0.509181 0.22687 Force max component initial, final = 0.481929 0.149444 Final line search alpha, max atom move = 1.46089e-07 2.18321e-08 Iterations, force evaluations = 35 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047218 | 0.047218 | 0.047218 | 0.0 | 68.45 Neigh | 0.014476 | 0.014476 | 0.014476 | 0.0 | 20.99 Comm | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004761 | | | 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: 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 = 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 : 69654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69654 -455.51925 -455.51925 -55.443012 109.46274 44.178 -319.96978 -455.51925 0 69664 -455.5206 -455.5206 51.317564 40.030699 50.97277 62.949222 -455.5206 0 Loop time of 0.0262961 on 1 procs for 10 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.519247127 -455.520600239 -455.520600239 Force two-norm initial, final = 0.44455 0.12424 Force max component initial, final = 0.393926 0.0775169 Final line search alpha, max atom move = 5.73944e-07 4.44904e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018611 | 0.018611 | 0.018611 | 0.0 | 70.78 Neigh | 0.00492 | 0.00492 | 0.00492 | 0.0 | 18.71 Comm | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.001756 | | | 6.68 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 = 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 : 69664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69664 -455.56716 -455.56716 -124.09565 62.736015 -41.210958 -393.81202 -455.56716 0 69700 -455.57127 -455.57127 46.112723 63.01672 0.67963806 74.64181 -455.57127 0 69713 -455.57148 -455.57148 -1.6218602 -18.894856 -7.6314881 21.660764 -455.57148 0 Loop time of 0.0925131 on 1 procs for 49 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 = -455.567159979 -455.57148371 -455.57148371 Force two-norm initial, final = 0.530311 0.0411714 Force max component initial, final = 0.484794 0.0266696 Final line search alpha, max atom move = 7.54943e-06 2.0134e-07 Iterations, force evaluations = 49 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058564 | 0.058564 | 0.058564 | 0.0 | 63.30 Neigh | 0.024203 | 0.024203 | 0.024203 | 0.0 | 26.16 Comm | 0.003535 | 0.003535 | 0.003535 | 0.0 | 3.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.08 Other | | 0.006113 | | | 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: 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 = 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 : 69713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69713 -455.62032 -455.62032 -179.5009 22.130241 -116.28505 -444.34789 -455.62032 0 69763 -455.62252 -455.62252 7.4043932 33.195547 -9.0312785 -1.9510893 -455.62252 0 Loop time of 0.0838251 on 1 procs for 50 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.620324985 -455.622522622 -455.622522622 Force two-norm initial, final = 0.588812 0.0456451 Force max component initial, final = 0.546938 0.0408476 Final line search alpha, max atom move = 3.37926e-06 1.38035e-07 Iterations, force evaluations = 50 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05782 | 0.05782 | 0.05782 | 0.0 | 68.98 Neigh | 0.016909 | 0.016909 | 0.016909 | 0.0 | 20.17 Comm | 0.0029879 | 0.0029879 | 0.0029879 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.006036 | | | 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: 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 = 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 : 69763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69763 -455.66758 -455.66758 -152.15256 93.998765 -124.87443 -425.582 -455.66758 0 69793 -455.66948 -455.66948 22.702072 18.379664 29.724045 20.002508 -455.66948 0 Loop time of 0.05231 on 1 procs for 30 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 = -455.667582433 -455.669483962 -455.669483962 Force two-norm initial, final = 0.575157 0.0567682 Force max component initial, final = 0.523765 0.0365802 Final line search alpha, max atom move = 2.08566e-06 7.62939e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039611 | 0.039611 | 0.039611 | 0.0 | 75.72 Neigh | 0.0070338 | 0.0070338 | 0.0070338 | 0.0 | 13.45 Comm | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003953 | | | 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: 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 : 69793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69793 -455.70549 -455.70549 -106.83892 85.228238 -83.994192 -321.75079 -455.70549 0 69800 -455.70605 -455.70605 -47.589592 47.433649 -177.36889 -12.833536 -455.70605 0 69810 -455.70669 -455.70669 103.92942 81.480955 111.41454 118.89276 -455.70669 0 Loop time of 0.033531 on 1 procs for 17 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 = -455.705486696 -455.706690277 -455.706690277 Force two-norm initial, final = 0.435922 0.227266 Force max component initial, final = 0.395928 0.146325 Final line search alpha, max atom move = 1.98156e-07 2.89952e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025673 | 0.025673 | 0.025673 | 0.0 | 76.56 Neigh | 0.0044253 | 0.0044253 | 0.0044253 | 0.0 | 13.20 Comm | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 3.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002295 | | | 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: 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 : 69810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69810 -455.72805 -455.72805 21.283441 142.1086 16.090601 -94.348874 -455.72805 0 69856 -455.72985 -455.72985 2.0259752 12.100389 -4.9474978 -1.0749655 -455.72985 0 Loop time of 0.084125 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 = -455.728045464 -455.729847969 -455.729847969 Force two-norm initial, final = 0.231406 0.0282043 Force max component initial, final = 0.174846 0.0148854 Final line search alpha, max atom move = 1.02509e-05 1.52588e-07 Iterations, force evaluations = 46 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05566 | 0.05566 | 0.05566 | 0.0 | 66.16 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 23.35 Comm | 0.0030613 | 0.0030613 | 0.0030613 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.005694 | | | 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: 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 = 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 : 69856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69856 -455.73278 -455.73278 -15.762469 71.048989 -68.328503 -50.007892 -455.73278 0 69858 -455.73278 -455.73278 63.930729 89.537862 43.311862 58.942463 -455.73278 0 Loop time of 0.016387 on 1 procs for 2 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 = -455.732781749 -455.732784395 -455.732784395 Force two-norm initial, final = 0.138071 0.144223 Force max component initial, final = 0.0874161 0.110151 Final line search alpha, max atom move = 3.819e-07 4.20666e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014504 | 0.014504 | 0.014504 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 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 | | 0.001401 | | | 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: 15600 ave 15600 max 15600 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 : 69858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69858 -455.71457 -455.71457 123.17111 144.64468 23.546154 201.32251 -455.71457 0 69870 -455.71475 -455.71475 8.9526235 7.8682021 -5.5195864 24.509255 -455.71475 0 Loop time of 0.0308859 on 1 procs for 12 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 = -455.714568298 -455.714754943 -455.714754943 Force two-norm initial, final = 0.311197 0.0388882 Force max component initial, final = 0.247688 0.0301534 Final line search alpha, max atom move = 5.24665e-06 1.58204e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021975 | 0.021975 | 0.021975 | 0.0 | 71.15 Neigh | 0.005568 | 0.005568 | 0.005568 | 0.0 | 18.03 Comm | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002237 | | | 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: 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 : 69870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69870 -455.67596 -455.67596 138.07606 46.300471 15.974484 351.95322 -455.67596 0 69887 -455.67696 -455.67696 -1.5503279 19.053756 -27.936196 4.2314558 -455.67696 0 Loop time of 0.0490341 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 = -455.675961781 -455.676957008 -455.676957008 Force two-norm initial, final = 0.451393 0.05024 Force max component initial, final = 0.433042 0.034377 Final line search alpha, max atom move = 4.43866e-06 1.52588e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031348 | 0.031348 | 0.031348 | 0.0 | 63.93 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 25.58 Comm | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003301 | | | 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: 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 = 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 : 69887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69887 -455.62052 -455.62052 177.12081 21.818596 23.683171 485.86066 -455.62052 0 69900 -455.62274 -455.62274 166.48674 69.299722 82.674645 347.48585 -455.62274 0 69912 -455.6232 -455.6232 88.632931 109.79529 51.085815 105.01769 -455.6232 0 Loop time of 0.057627 on 1 procs for 25 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 = -455.620521678 -455.623197204 -455.623197204 Force two-norm initial, final = 0.628838 0.199389 Force max component initial, final = 0.597857 0.135144 Final line search alpha, max atom move = 1.94667e-07 2.6308e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035678 | 0.035678 | 0.035678 | 0.0 | 61.91 Neigh | 0.015984 | 0.015984 | 0.015984 | 0.0 | 27.74 Comm | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.003685 | | | 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: 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 = 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 : 69912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69912 -455.55528 -455.55528 295.51502 74.233514 121.83898 690.47257 -455.55528 0 69954 -455.55876 -455.55876 -14.634197 -20.695195 0.88229496 -24.089691 -455.55876 0 Loop time of 0.0612321 on 1 procs for 42 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 = -455.555278764 -455.558763054 -455.558763054 Force two-norm initial, final = 0.889424 0.0442218 Force max component initial, final = 0.8497 0.0296376 Final line search alpha, max atom move = 5.35736e-06 1.58779e-07 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042297 | 0.042297 | 0.042297 | 0.0 | 69.08 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 20.84 Comm | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.06 Other | | 0.003954 | | | 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 = 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 : 69954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69954 -455.48499 -455.48499 206.92556 -78.500285 78.721901 620.55508 -455.48499 0 70000 -455.48915 -455.48915 14.156971 30.167191 -23.838742 36.142464 -455.48915 0 70018 -455.48937 -455.48937 35.780428 34.879878 41.148722 31.312684 -455.48937 0 Loop time of 0.097976 on 1 procs for 64 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 = -455.48499425 -455.489368316 -455.489368316 Force two-norm initial, final = 0.805682 0.0825657 Force max component initial, final = 0.763826 0.050656 Final line search alpha, max atom move = 1.23687e-06 6.26547e-08 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068271 | 0.068271 | 0.068271 | 0.0 | 69.68 Neigh | 0.018864 | 0.018864 | 0.018864 | 0.0 | 19.25 Comm | 0.0035028 | 0.0035028 | 0.0035028 | 0.0 | 3.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.08 Other | | 0.007236 | | | 7.39 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 = 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 : 70018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70018 -455.41559 -455.41559 269.51397 -12.082473 120.97254 699.65185 -455.41559 0 70085 -455.42043 -455.42043 41.208796 69.979656 -35.102741 88.749472 -455.42043 0 Loop time of 0.101485 on 1 procs for 67 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 = -455.415586886 -455.420430274 -455.420430274 Force two-norm initial, final = 0.908427 0.146346 Force max component initial, final = 0.861307 0.109234 Final line search alpha, max atom move = 3.49222e-07 3.8147e-08 Iterations, force evaluations = 67 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06851 | 0.06851 | 0.06851 | 0.0 | 67.51 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 22.21 Comm | 0.0036488 | 0.0036488 | 0.0036488 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.006721 | | | 6.62 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: 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 = 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 : 70085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70085 -455.35284 -455.35284 278.09968 52.956662 43.134638 738.20774 -455.35284 0 70100 -455.35594 -455.35594 -15.508838 -3.8579729 -5.4189823 -37.249558 -455.35594 0 70138 -455.35684 -455.35684 19.833705 25.481788 4.9275942 29.091733 -455.35684 0 Loop time of 0.100835 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 = -455.352844516 -455.356838908 -455.356838908 Force two-norm initial, final = 0.936822 0.0545496 Force max component initial, final = 0.908947 0.0358112 Final line search alpha, max atom move = 2.13045e-06 7.62939e-08 Iterations, force evaluations = 53 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063802 | 0.063802 | 0.063802 | 0.0 | 63.27 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 26.18 Comm | 0.0038042 | 0.0038042 | 0.0038042 | 0.0 | 3.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.09 Other | | 0.006722 | | | 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: 15624 ave 15624 max 15624 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 : 70138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70138 -455.29862 -455.29862 242.19048 25.433375 78.644151 622.4939 -455.29862 0 70168 -455.30128 -455.30128 6.667003 -8.3661198 10.669351 17.697778 -455.30128 0 Loop time of 0.056133 on 1 procs for 30 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.298622253 -455.301282976 -455.301282976 Force two-norm initial, final = 0.79365 0.0383548 Force max component initial, final = 0.766638 0.0217913 Final line search alpha, max atom move = 7.37359e-06 1.6068e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037429 | 0.037429 | 0.037429 | 0.0 | 66.68 Neigh | 0.013051 | 0.013051 | 0.013051 | 0.0 | 23.25 Comm | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003605 | | | 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: 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 = 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 : 70168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70168 -455.25264 -455.25264 202.47192 -8.362477 78.574009 537.20421 -455.25264 0 70200 -455.25541 -455.25541 -3.09476 -13.978128 -16.070738 20.764587 -455.25541 0 70242 -455.25611 -455.25611 11.056675 6.0314914 13.54782 13.590713 -455.25611 0 Loop time of 0.11814 on 1 procs for 74 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 = -455.252638427 -455.256108472 -455.256108472 Force two-norm initial, final = 0.692266 0.0307036 Force max component initial, final = 0.661727 0.0167384 Final line search alpha, max atom move = 9.46259e-06 1.58389e-07 Iterations, force evaluations = 74 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072001 | 0.072001 | 0.072001 | 0.0 | 60.95 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 28.98 Comm | 0.004529 | 0.004529 | 0.004529 | 0.0 | 3.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.07 Other | | 0.007265 | | | 6.15 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 = 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 : 70242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70242 -455.21878 -455.21878 169.93967 5.5351625 72.180372 432.10347 -455.21878 0 70265 -455.2203 -455.2203 52.300473 67.513045 49.980634 39.407739 -455.2203 0 Loop time of 0.052711 on 1 procs for 23 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 = -455.218782499 -455.220299192 -455.220299192 Force two-norm initial, final = 0.555952 0.117768 Force max component initial, final = 0.532359 0.0831985 Final line search alpha, max atom move = 6.22156e-07 5.17625e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033005 | 0.033005 | 0.033005 | 0.0 | 62.62 Neigh | 0.014355 | 0.014355 | 0.014355 | 0.0 | 27.23 Comm | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 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: 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 = 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 : 70265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70265 -455.1937 -455.1937 171.5635 68.405927 96.393056 349.89151 -455.1937 0 70300 -455.19519 -455.19519 -23.584977 -28.647331 -11.328058 -30.779542 -455.19519 0 70301 -455.19519 -455.19519 -23.584977 -28.647331 -11.328058 -30.779542 -455.19519 0 Loop time of 0.0638709 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.193699138 -455.195192423 -455.195192423 Force two-norm initial, final = 0.465501 0.0622102 Force max component initial, final = 0.431124 0.0379241 Final line search alpha, max atom move = 2.1105e-06 8.00388e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042663 | 0.042663 | 0.042663 | 0.0 | 66.80 Neigh | 0.014636 | 0.014636 | 0.014636 | 0.0 | 22.91 Comm | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 3.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.004212 | | | 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: 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 = 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 : 70301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70301 -455.1798 -455.1798 50.947502 -24.066675 18.598784 158.3104 -455.1798 0 70335 -455.18118 -455.18118 -36.958308 -43.000698 -35.785076 -32.08915 -455.18118 0 Loop time of 0.0628121 on 1 procs for 34 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 = -455.179802864 -455.181179636 -455.181179636 Force two-norm initial, final = 0.206382 0.0848759 Force max component initial, final = 0.195096 0.0529981 Final line search alpha, max atom move = 1.62383e-06 8.60597e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043755 | 0.043755 | 0.043755 | 0.0 | 69.66 Neigh | 0.012034 | 0.012034 | 0.012034 | 0.0 | 19.16 Comm | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.00468 | | | 7.45 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: 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 : 70335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70335 -455.17687 -455.17687 -11.648282 -36.551754 -25.750312 27.35722 -455.17687 0 70337 -455.17687 -455.17687 33.809332 25.15688 30.160206 46.110909 -455.17687 0 Loop time of 0.0165181 on 1 procs for 2 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 = -455.176870511 -455.176872281 -455.176872281 Force two-norm initial, final = 0.0724379 0.0814081 Force max component initial, final = 0.0450488 0.0568274 Final line search alpha, max atom move = 1.57605e-06 8.95629e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013239 | 0.013239 | 0.013239 | 0.0 | 80.15 Neigh | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 8.74 Comm | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001323 | | | 8.01 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: 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 = 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 : 70337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70337 -455.18328 -455.18328 9.4057578 31.196228 18.696791 -21.675746 -455.18328 0 70348 -455.18336 -455.18336 1.079349 -12.020049 1.5725938 13.685503 -455.18336 0 Loop time of 0.0308981 on 1 procs for 11 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 = -455.183275267 -455.183361819 -455.183361819 Force two-norm initial, final = 0.0603449 0.0281383 Force max component initial, final = 0.0384473 0.0168673 Final line search alpha, max atom move = 9.30846e-06 1.57008e-07 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022317 | 0.022317 | 0.022317 | 0.0 | 72.23 Neigh | 0.0053246 | 0.0053246 | 0.0053246 | 0.0 | 17.23 Comm | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002141 | | | 6.93 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70348 -455.19997 -455.19997 -71.37452 -6.5881504 -29.935965 -177.59944 -455.19997 0 70372 -455.20027 -455.20027 3.142747 3.2180731 -3.0140095 9.2241775 -455.20027 0 Loop time of 0.050638 on 1 procs for 24 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 = -455.199965929 -455.200273213 -455.200273213 Force two-norm initial, final = 0.230164 0.0200922 Force max component initial, final = 0.21888 0.0113689 Final line search alpha, max atom move = 1.52588e-05 1.73475e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03464 | 0.03464 | 0.03464 | 0.0 | 68.41 Neigh | 0.010488 | 0.010488 | 0.010488 | 0.0 | 20.71 Comm | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003586 | | | 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: 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 : 70372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70372 -455.22636 -455.22636 -111.47726 7.9548874 -50.670637 -291.71602 -455.22636 0 70384 -455.22698 -455.22698 32.018311 -4.418414 71.12277 29.350578 -455.22698 0 Loop time of 0.030057 on 1 procs for 12 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 = -455.226364357 -455.226975621 -455.226975621 Force two-norm initial, final = 0.378649 0.104368 Force max component initial, final = 0.359497 0.0876424 Final line search alpha, max atom move = 6.35013e-07 5.56541e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021926 | 0.021926 | 0.021926 | 0.0 | 72.95 Neigh | 0.0051429 | 0.0051429 | 0.0051429 | 0.0 | 17.11 Comm | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001935 | | | 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: 15600 ave 15600 max 15600 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 : 70384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70384 -455.26132 -455.26132 -117.73286 -2.6178848 11.902304 -362.48301 -455.26132 0 70400 -455.2635 -455.2635 10.441895 14.898429 16.695248 -0.2679918 -455.2635 0 Loop time of 0.0380521 on 1 procs for 16 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 = -455.261322606 -455.263504614 -455.263504614 Force two-norm initial, final = 0.474026 0.0536683 Force max component initial, final = 0.446657 0.0205679 Final line search alpha, max atom move = 3.57436e-06 7.3517e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026821 | 0.026821 | 0.026821 | 0.0 | 70.49 Neigh | 0.0072689 | 0.0072689 | 0.0072689 | 0.0 | 19.10 Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002569 | | | 6.75 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: 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 : 70400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70400 -455.30728 -455.30728 -174.18844 11.593504 -50.497939 -483.66088 -455.30728 0 70448 -455.30995 -455.30995 30.37586 8.3107824 28.066638 54.75016 -455.30995 0 Loop time of 0.07177 on 1 procs for 48 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.307282044 -455.309952031 -455.309952031 Force two-norm initial, final = 0.613764 0.0774481 Force max component initial, final = 0.595886 0.0674664 Final line search alpha, max atom move = 9.87754e-07 6.66402e-08 Iterations, force evaluations = 48 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050381 | 0.050381 | 0.050381 | 0.0 | 70.20 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 19.52 Comm | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004801 | | | 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: 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 = 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 : 70448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70448 -455.36198 -455.36198 -181.26533 0.15786186 -44.100022 -499.85383 -455.36198 0 70464 -455.3643 -455.3643 124.30737 86.674382 98.041072 188.20666 -455.3643 0 Loop time of 0.0357692 on 1 procs for 16 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.361978787 -455.364298444 -455.364298444 Force two-norm initial, final = 0.643112 0.286658 Force max component initial, final = 0.615725 0.231888 Final line search alpha, max atom move = 1.45168e-07 3.36627e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026781 | 0.026781 | 0.026781 | 0.0 | 74.87 Neigh | 0.005146 | 0.005146 | 0.005146 | 0.0 | 14.39 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002584 | | | 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: 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 : 70464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70464 -455.42186 -455.42186 -98.901231 83.967403 23.886562 -404.55766 -455.42186 0 70500 -455.42748 -455.42748 178.78661 137.7752 170.06985 228.51477 -455.42748 0 70558 -455.42841 -455.42841 30.952563 33.820662 15.386513 43.650515 -455.42841 0 Loop time of 0.121652 on 1 procs for 94 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 = -455.421863695 -455.428407818 -455.428407818 Force two-norm initial, final = 0.552792 0.0723549 Force max component initial, final = 0.49822 0.0537642 Final line search alpha, max atom move = 1.83383e-06 9.85942e-08 Iterations, force evaluations = 94 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081681 | 0.081681 | 0.081681 | 0.0 | 67.14 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 22.42 Comm | 0.0043833 | 0.0043833 | 0.0043833 | 0.0 | 3.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.09 Other | | 0.008176 | | | 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: 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 = 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 : 70558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70558 -455.49247 -455.49247 -195.89308 57.854769 -60.641448 -584.89257 -455.49247 0 70584 -455.4957 -455.4957 19.895389 41.847975 -13.932063 31.770254 -455.4957 0 Loop time of 0.0395501 on 1 procs for 26 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 = -455.492473904 -455.495703539 -455.495703539 Force two-norm initial, final = 0.753142 0.0739852 Force max component initial, final = 0.720187 0.0515073 Final line search alpha, max atom move = 1.43824e-06 7.40799e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028417 | 0.028417 | 0.028417 | 0.0 | 71.85 Neigh | 0.0071006 | 0.0071006 | 0.0071006 | 0.0 | 17.95 Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.002604 | | | 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: 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 = 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 : 70584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70584 -455.55921 -455.55921 -197.86112 74.633913 -87.501709 -580.71555 -455.55921 0 70600 -455.56213 -455.56213 -331.50496 -473.34982 -230.46863 -290.69642 -455.56213 0 70646 -455.56402 -455.56402 17.808115 41.53177 10.580674 1.3119009 -455.56402 0 Loop time of 0.0888898 on 1 procs for 62 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 = -455.559207748 -455.564018443 -455.564018443 Force two-norm initial, final = 0.753368 0.0591747 Force max component initial, final = 0.714912 0.051106 Final line search alpha, max atom move = 2.83498e-06 1.44884e-07 Iterations, force evaluations = 62 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060769 | 0.060769 | 0.060769 | 0.0 | 68.36 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 20.65 Comm | 0.0032334 | 0.0032334 | 0.0032334 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.09 Other | | 0.006437 | | | 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: 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 = 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 : 70646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70646 -455.62252 -455.62252 -189.90871 53.919834 -55.645528 -568.00045 -455.62252 0 70691 -455.6265 -455.6265 40.240172 62.959846 40.609419 17.151252 -455.6265 0 Loop time of 0.065299 on 1 procs for 45 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 = -455.622516194 -455.626496896 -455.626496896 Force two-norm initial, final = 0.73292 0.098541 Force max component initial, final = 0.699132 0.0774615 Final line search alpha, max atom move = 1.10265e-06 8.54131e-08 Iterations, force evaluations = 45 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045513 | 0.045513 | 0.045513 | 0.0 | 69.70 Neigh | 0.012734 | 0.012734 | 0.012734 | 0.0 | 19.50 Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.004686 | | | 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: 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 = 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 : 70691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70691 -455.67524 -455.67524 -147.7963 36.996901 -8.9786051 -471.40719 -455.67524 0 70700 -455.6772 -455.6772 -49.165798 -46.950365 -113.04301 12.495984 -455.6772 0 70720 -455.67846 -455.67846 55.403532 58.620512 25.121663 82.468421 -455.67846 0 Loop time of 0.042685 on 1 procs for 29 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 = -455.675235548 -455.678462227 -455.678462227 Force two-norm initial, final = 0.607116 0.13534 Force max component initial, final = 0.580133 0.101516 Final line search alpha, max atom move = 5.03014e-07 5.1064e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029649 | 0.029649 | 0.029649 | 0.0 | 69.46 Neigh | 0.0087199 | 0.0087199 | 0.0087199 | 0.0 | 20.43 Comm | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 3.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.002764 | | | 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: 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 : 70720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70720 -455.71341 -455.71341 -93.370319 -0.74721303 4.9342588 -284.298 -455.71341 0 70752 -455.71505 -455.71505 27.21377 28.989455 30.272921 22.378934 -455.71505 0 Loop time of 0.052845 on 1 procs for 32 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 = -455.713410562 -455.715046511 -455.715046511 Force two-norm initial, final = 0.361189 0.0645035 Force max component initial, final = 0.349812 0.0372444 Final line search alpha, max atom move = 2.65053e-06 9.87172e-08 Iterations, force evaluations = 32 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035858 | 0.035858 | 0.035858 | 0.0 | 67.86 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 21.49 Comm | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.10 Other | | 0.003666 | | | 6.94 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 = 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 : 70752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70752 -455.73093 -455.73093 -54.450173 -45.617032 52.542375 -170.27586 -455.73093 0 70764 -455.73123 -455.73123 21.773326 51.761519 -29.628003 43.186463 -455.73123 0 Loop time of 0.027384 on 1 procs for 12 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 = -455.730928931 -455.731234447 -455.731234447 Force two-norm initial, final = 0.235785 0.0939619 Force max component initial, final = 0.209496 0.0636842 Final line search alpha, max atom move = 1.00614e-06 6.40751e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022132 | 0.022132 | 0.022132 | 0.0 | 80.82 Neigh | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 5.99 Comm | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002779 | | | 10.15 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: 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 : 70764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70764 -455.72627 -455.72627 18.652685 -26.386601 38.184319 44.160337 -455.72627 0 70768 -455.72628 -455.72628 19.395285 25.131486 19.28658 13.767788 -455.72628 0 Loop time of 0.018296 on 1 procs for 4 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.726269663 -455.726280689 -455.726280689 Force two-norm initial, final = 0.0840364 0.0514107 Force max component initial, final = 0.054329 0.0309206 Final line search alpha, max atom move = 2.57718e-06 7.9688e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014192 | 0.014192 | 0.014192 | 0.0 | 77.57 Neigh | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 12.16 Comm | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001289 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 70768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70768 -455.70159 -455.70159 88.251221 -57.485118 124.09284 198.14594 -455.70159 0 70785 -455.70215 -455.70215 75.00259 104.3025 64.776433 55.928832 -455.70215 0 Loop time of 0.034138 on 1 procs for 17 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 = -455.701589317 -455.70215265 -455.70215265 Force two-norm initial, final = 0.3089 0.167352 Force max component initial, final = 0.243772 0.128353 Final line search alpha, max atom move = 2.39749e-07 3.07725e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024121 | 0.024121 | 0.024121 | 0.0 | 70.66 Neigh | 0.0063262 | 0.0063262 | 0.0063262 | 0.0 | 18.53 Comm | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002429 | | | 7.12 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70785 -455.66155 -455.66155 198.95266 15.73296 191.14196 389.98305 -455.66155 0 70800 -455.66272 -455.66272 -28.495487 -187.18768 -12.51305 114.21427 -455.66272 0 70805 -455.66276 -455.66276 20.315722 23.620559 23.649315 13.677291 -455.66276 0 Loop time of 0.0372798 on 1 procs for 20 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 = -455.661553909 -455.662761884 -455.662761884 Force two-norm initial, final = 0.550523 0.0506978 Force max component initial, final = 0.47979 0.0290965 Final line search alpha, max atom move = 4.61533e-06 1.3429e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023943 | 0.023943 | 0.023943 | 0.0 | 64.22 Neigh | 0.0095031 | 0.0095031 | 0.0095031 | 0.0 | 25.49 Comm | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 3.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002356 | | | 6.32 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: 15624 ave 15624 max 15624 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 : 70805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70805 -455.61162 -455.61162 183.90588 -59.109415 154.80706 456.02 -455.61162 0 70845 -455.61395 -455.61395 73.898353 78.986986 41.683388 101.02468 -455.61395 0 Loop time of 0.063592 on 1 procs for 40 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 = -455.611624151 -455.613953084 -455.613953084 Force two-norm initial, final = 0.620852 0.166534 Force max component initial, final = 0.561102 0.124282 Final line search alpha, max atom move = 3.67682e-07 4.56962e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041479 | 0.041479 | 0.041479 | 0.0 | 65.23 Neigh | 0.01556 | 0.01556 | 0.01556 | 0.0 | 24.47 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004136 | | | 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: 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 = 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 : 70845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70845 -455.55905 -455.55905 263.15408 21.409971 165.88347 602.16881 -455.55905 0 70883 -455.56148 -455.56148 58.763404 18.097382 64.822905 93.369925 -455.56148 0 Loop time of 0.068403 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 = -455.559049958 -455.561482075 -455.561482075 Force two-norm initial, final = 0.787659 0.142732 Force max component initial, final = 0.740994 0.114873 Final line search alpha, max atom move = 4.60291e-07 5.2875e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04509 | 0.04509 | 0.04509 | 0.0 | 65.92 Neigh | 0.015937 | 0.015937 | 0.015937 | 0.0 | 23.30 Comm | 0.002528 | 0.002528 | 0.002528 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.004784 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 70883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70883 -455.60189 -455.60189 -106.03655 -42.383058 54.081917 -329.8085 -455.60189 0 70895 -455.60304 -455.60304 52.367105 95.952449 -7.6125437 68.76141 -455.60304 0 Loop time of 0.0307019 on 1 procs for 12 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 = -455.601886164 -455.603038517 -455.603038517 Force two-norm initial, final = 0.437532 0.153403 Force max component initial, final = 0.405905 0.118085 Final line search alpha, max atom move = 3.48307e-07 4.113e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022193 | 0.022193 | 0.022193 | 0.0 | 72.29 Neigh | 0.00529 | 0.00529 | 0.00529 | 0.0 | 17.23 Comm | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002146 | | | 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: 15624 ave 15624 max 15624 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 : 70895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70895 -455.55425 -455.55425 237.67584 56.511 110.63253 545.88397 -455.55425 0 70900 -455.55459 -455.55459 278.31775 160.65151 62.943149 611.35859 -455.55459 0 70917 -455.55514 -455.55514 42.528225 36.19489 43.06865 48.321137 -455.55514 0 Loop time of 0.0448451 on 1 procs for 22 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 = -455.554251559 -455.555135751 -455.555135751 Force two-norm initial, final = 0.69883 0.0930091 Force max component initial, final = 0.671758 0.0594493 Final line search alpha, max atom move = 8.18523e-07 4.86606e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030456 | 0.030456 | 0.030456 | 0.0 | 67.91 Neigh | 0.0097055 | 0.0097055 | 0.0097055 | 0.0 | 21.64 Comm | 0.001574 | 0.001574 | 0.001574 | 0.0 | 3.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003054 | | | 6.81 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 = 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 : 70917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70917 -455.50882 -455.50882 220.19392 -2.4629016 144.95795 518.08672 -455.50882 0 70953 -455.51097 -455.51097 4.9572391 8.00447 -4.6390024 11.50625 -455.51097 0 Loop time of 0.060473 on 1 procs for 36 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.50882184 -455.510972541 -455.510972541 Force two-norm initial, final = 0.68188 0.0332103 Force max component initial, final = 0.637636 0.0141588 Final line search alpha, max atom move = 1.07769e-05 1.52588e-07 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038662 | 0.038662 | 0.038662 | 0.0 | 63.93 Neigh | 0.015835 | 0.015835 | 0.015835 | 0.0 | 26.19 Comm | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.00371 | | | 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 = 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 : 70953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70953 -455.47149 -455.47149 155.53535 -33.403548 75.448335 424.56128 -455.47149 0 70990 -455.47339 -455.47339 4.5426081 4.9591806 4.8876526 3.7809912 -455.47339 0 Loop time of 0.0647988 on 1 procs for 37 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 = -455.471487052 -455.473392614 -455.473392614 Force two-norm initial, final = 0.552353 0.0225183 Force max component initial, final = 0.522612 0.00610602 Final line search alpha, max atom move = 1.52588e-05 9.31704e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04323 | 0.04323 | 0.04323 | 0.0 | 66.71 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 22.85 Comm | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.004403 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 70990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70990 -455.44289 -455.44289 119.93047 -35.399203 62.192836 332.99777 -455.44289 0 71000 -455.44361 -455.44361 15.24018 33.75399 21.850288 -9.8837372 -455.44361 0 71023 -455.44433 -455.44433 7.2306569 6.699967 10.551639 4.4403644 -455.44433 0 Loop time of 0.0453949 on 1 procs for 33 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 = -455.442893615 -455.444326807 -455.444326807 Force two-norm initial, final = 0.432331 0.0282369 Force max component initial, final = 0.409953 0.0129919 Final line search alpha, max atom move = 1.17449e-05 1.52588e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034338 | 0.034338 | 0.034338 | 0.0 | 75.64 Neigh | 0.0064476 | 0.0064476 | 0.0064476 | 0.0 | 14.20 Comm | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 3.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.10 Other | | 0.003121 | | | 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: 15624 ave 15624 max 15624 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 : 71023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71023 -455.42427 -455.42427 85.602163 -22.770889 46.873294 232.70408 -455.42427 0 71059 -455.42472 -455.42472 15.24723 18.969483 11.555376 15.21683 -455.42472 0 Loop time of 0.0574481 on 1 procs for 36 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 = -455.424266649 -455.424716396 -455.424716396 Force two-norm initial, final = 0.299621 0.0388721 Force max component initial, final = 0.28651 0.0233591 Final line search alpha, max atom move = 6.53227e-06 1.52588e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039635 | 0.039635 | 0.039635 | 0.0 | 68.99 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 20.54 Comm | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.003912 | | | 6.81 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: 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 = 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 : 71059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71059 -455.41533 -455.41533 59.853961 7.3134757 30.544169 141.70424 -455.41533 0 71100 -455.41599 -455.41599 5.1677037 18.587551 7.3394122 -10.423852 -455.41599 0 71117 -455.41612 -455.41612 4.2017437 6.1594542 0.77704452 5.6687325 -455.41612 0 Loop time of 0.105175 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 = -455.41532695 -455.416122338 -455.416122338 Force two-norm initial, final = 0.184806 0.0129148 Force max component initial, final = 0.174479 0.0075845 Final line search alpha, max atom move = 6.10352e-05 4.62921e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06654 | 0.06654 | 0.06654 | 0.0 | 63.27 Neigh | 0.027059 | 0.027059 | 0.027059 | 0.0 | 25.73 Comm | 0.0039833 | 0.0039833 | 0.0039833 | 0.0 | 3.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.12 Other | | 0.007448 | | | 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: 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 : 71117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71117 -455.41788 -455.41788 15.450641 17.371019 3.956162 25.024741 -455.41788 0 71118 -455.41788 -455.41788 15.450641 17.371019 3.956162 25.024741 -455.41788 0 Loop time of 0.014637 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 = -455.417884625 -455.417884625 -455.417884625 Force two-norm initial, final = 0.0387992 0.0387992 Force max component initial, final = 0.0308141 0.0308141 Final line search alpha, max atom move = 4.95189e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012258 | 0.012258 | 0.012258 | 0.0 | 83.75 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 5.00 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001203 | | | 8.22 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: 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 : 71118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71118 -455.43033 -455.43033 -6.412879 49.278654 -8.4453094 -60.071982 -455.43033 0 71122 -455.43034 -455.43034 3.3743133 3.6321317 -2.0706383 8.5614464 -455.43034 0 Loop time of 0.0285611 on 1 procs for 4 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.430332258 -455.43033992 -455.43033992 Force two-norm initial, final = 0.101246 0.0328759 Force max component initial, final = 0.0739694 0.0106528 Final line search alpha, max atom move = 7.23662e-06 7.70902e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022148 | 0.022148 | 0.022148 | 0.0 | 77.55 Neigh | 0.0031102 | 0.0031102 | 0.0031102 | 0.0 | 10.89 Comm | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002336 | | | 8.18 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: 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 : 71122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71122 -455.45232 -455.45232 -52.696234 47.936494 -30.522605 -175.50259 -455.45232 0 71146 -455.45289 -455.45289 61.84043 50.601615 48.803049 86.116627 -455.45289 0 Loop time of 0.042871 on 1 procs for 24 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 = -455.452320489 -455.452893023 -455.452893023 Force two-norm initial, final = 0.245071 0.137747 Force max component initial, final = 0.216103 0.106047 Final line search alpha, max atom move = 4.81297e-07 5.104e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030805 | 0.030805 | 0.030805 | 0.0 | 71.86 Neigh | 0.0075932 | 0.0075932 | 0.0075932 | 0.0 | 17.71 Comm | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.002923 | | | 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 = 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 : 71146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71146 -455.48349 -455.48349 -30.716974 98.414774 1.1019531 -191.66765 -455.48349 0 71162 -455.48417 -455.48417 37.210724 -4.0845387 60.223795 55.492915 -455.48417 0 Loop time of 0.0447371 on 1 procs for 16 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 = -455.483486102 -455.484171801 -455.484171801 Force two-norm initial, final = 0.280035 0.104052 Force max component initial, final = 0.235986 0.0741468 Final line search alpha, max atom move = 9.88901e-07 7.33238e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030169 | 0.030169 | 0.030169 | 0.0 | 67.44 Neigh | 0.009701 | 0.009701 | 0.009701 | 0.0 | 21.68 Comm | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.00324 | | | 7.24 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: 15600 ave 15600 max 15600 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 : 71162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71162 -455.52152 -455.52152 -90.011098 37.642297 -7.6273243 -300.04827 -455.52152 0 71180 -455.52269 -455.52269 31.905248 35.398816 39.834044 20.482883 -455.52269 0 Loop time of 0.0406301 on 1 procs for 18 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 = -455.521523875 -455.522693485 -455.522693485 Force two-norm initial, final = 0.388687 0.0764972 Force max component initial, final = 0.369403 0.0490344 Final line search alpha, max atom move = 1.55593e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028354 | 0.028354 | 0.028354 | 0.0 | 69.79 Neigh | 0.0080378 | 0.0080378 | 0.0080378 | 0.0 | 19.78 Comm | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002784 | | | 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 = 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 : 71180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71180 -455.56477 -455.56477 -122.99959 67.519154 -47.481736 -389.03618 -455.56477 0 71200 -455.56647 -455.56647 43.353933 78.292645 15.065981 36.703174 -455.56647 0 71212 -455.56688 -455.56688 27.940794 -19.654507 80.708351 22.768538 -455.56688 0 Loop time of 0.0545509 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 = -455.564765979 -455.5668756 -455.5668756 Force two-norm initial, final = 0.508418 0.115881 Force max component initial, final = 0.478913 0.0993476 Final line search alpha, max atom move = 7.67949e-07 7.62939e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038396 | 0.038396 | 0.038396 | 0.0 | 70.39 Neigh | 0.010432 | 0.010432 | 0.010432 | 0.0 | 19.12 Comm | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 3.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003699 | | | 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: 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 = 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 : 71212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71212 -455.61262 -455.61262 -143.40465 14.053593 -26.232399 -418.03516 -455.61262 0 71258 -455.61455 -455.61455 14.509336 24.468406 -0.91896763 19.97857 -455.61455 0 Loop time of 0.0825129 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 = -455.612620562 -455.614554644 -455.614554644 Force two-norm initial, final = 0.530684 0.0453375 Force max component initial, final = 0.514547 0.0301108 Final line search alpha, max atom move = 5.06755e-06 1.52588e-07 Iterations, force evaluations = 46 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05141 | 0.05141 | 0.05141 | 0.0 | 62.31 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 27.40 Comm | 0.0031786 | 0.0031786 | 0.0031786 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.15 Other | | 0.005191 | | | 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: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 71258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71258 -455.65909 -455.65909 -150.18919 72.341174 -120.15654 -402.75221 -455.65909 0 71279 -455.66096 -455.66096 5.2558358 -3.7887937 -22.13355 41.689852 -455.66096 0 Loop time of 0.038693 on 1 procs for 21 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 = -455.659087871 -455.660961198 -455.660961198 Force two-norm initial, final = 0.547347 0.0693683 Force max component initial, final = 0.495677 0.0513197 Final line search alpha, max atom move = 1.71811e-06 8.81726e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029478 | 0.029478 | 0.029478 | 0.0 | 76.18 Neigh | 0.0050824 | 0.0050824 | 0.0050824 | 0.0 | 13.14 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.11 Other | | 0.002863 | | | 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: 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 = 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 : 71279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71279 -455.70044 -455.70044 -135.91783 66.452145 -148.01651 -326.18914 -455.70044 0 71300 -455.70173 -455.70173 -54.941467 104.86565 -111.42266 -158.26739 -455.70173 0 71309 -455.70205 -455.70205 60.583237 65.779545 53.383562 62.586603 -455.70205 0 Loop time of 0.0475211 on 1 procs for 30 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 = -455.700437978 -455.702047618 -455.702047618 Force two-norm initial, final = 0.461327 0.134795 Force max component initial, final = 0.4014 0.0809183 Final line search alpha, max atom move = 3.74079e-07 3.02699e-08 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033911 | 0.033911 | 0.033911 | 0.0 | 71.36 Neigh | 0.0085979 | 0.0085979 | 0.0085979 | 0.0 | 18.09 Comm | 0.001647 | 0.001647 | 0.001647 | 0.0 | 3.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003303 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71309 -455.73036 -455.73036 -41.497003 146.08097 -66.414097 -204.15789 -455.73036 0 71363 -455.73271 -455.73271 8.3362707 41.11397 -19.323652 3.218494 -455.73271 0 Loop time of 0.090302 on 1 procs for 54 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 = -455.730363945 -455.732710569 -455.732710569 Force two-norm initial, final = 0.339293 0.0662702 Force max component initial, final = 0.251199 0.0505743 Final line search alpha, max atom move = 2.09214e-06 1.05809e-07 Iterations, force evaluations = 54 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057885 | 0.057885 | 0.057885 | 0.0 | 64.10 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 25.97 Comm | 0.0032673 | 0.0032673 | 0.0032673 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Other | | 0.005625 | | | 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: 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 = 57 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 : 71363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71363 -455.74546 -455.74546 -39.138136 127.49327 -120.30746 -124.60022 -455.74546 0 71366 -455.74549 -455.74549 -32.61585 -37.232162 -45.050571 -15.564818 -455.74549 0 Loop time of 0.016227 on 1 procs for 3 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 = -455.74546244 -455.745486153 -455.745486153 Force two-norm initial, final = 0.271921 0.097118 Force max component initial, final = 0.156862 0.0554347 Final line search alpha, max atom move = 1.04874e-06 5.81364e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013865 | 0.013865 | 0.013865 | 0.0 | 85.45 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 4.65 Comm | 0.00043464 | 0.00043464 | 0.00043464 | 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 | | 0.001156 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71366 -455.73822 -455.73822 -7.9542607 48.965148 -108.28106 35.453128 -455.73822 0 71375 -455.73841 -455.73841 20.787597 27.853453 -0.84428623 35.353625 -455.73841 0 Loop time of 0.0224659 on 1 procs for 9 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 = -455.738222017 -455.738411126 -455.738411126 Force two-norm initial, final = 0.1593 0.05894 Force max component initial, final = 0.133223 0.043495 Final line search alpha, max atom move = 3.39478e-06 1.47656e-07 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018657 | 0.018657 | 0.018657 | 0.0 | 83.05 Neigh | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 6.59 Comm | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001661 | | | 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 = 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 : 71375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71375 -455.70934 -455.70934 122.05216 108.6201 -22.813874 280.35025 -455.70934 0 71400 -455.71015 -455.71015 -84.928567 -101.14417 -114.06017 -39.58136 -455.71015 0 71418 -455.71023 -455.71023 1.7132551 0.66519712 2.8642101 1.6103583 -455.71023 0 Loop time of 0.0635729 on 1 procs for 43 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 = -455.709335226 -455.710232589 -455.710232589 Force two-norm initial, final = 0.383249 0.016091 Force max component initial, final = 0.344921 0.00355944 Final line search alpha, max atom move = 3.05176e-05 1.08625e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046439 | 0.046439 | 0.046439 | 0.0 | 73.05 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 16.32 Comm | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 3.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.10 Other | | 0.004593 | | | 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: 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 = 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 : 71418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71418 -455.66126 -455.66126 166.85165 56.183238 20.236742 424.13496 -455.66126 0 71436 -455.66295 -455.66295 83.893323 61.445909 47.989309 142.24475 -455.66295 0 Loop time of 0.043432 on 1 procs for 18 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 = -455.661263832 -455.662954923 -455.662954923 Force two-norm initial, final = 0.550682 0.20125 Force max component initial, final = 0.521864 0.174994 Final line search alpha, max atom move = 2.1799e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028766 | 0.028766 | 0.028766 | 0.0 | 66.23 Neigh | 0.010096 | 0.010096 | 0.010096 | 0.0 | 23.25 Comm | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002938 | | | 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: 15624 ave 15624 max 15624 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 : 71436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71436 -455.59777 -455.59777 289.32259 72.138254 92.244991 703.58452 -455.59777 0 71464 -455.60131 -455.60131 37.280334 35.045858 34.042517 42.752626 -455.60131 0 Loop time of 0.053875 on 1 procs for 28 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 = -455.597768252 -455.601310041 -455.601310041 Force two-norm initial, final = 0.903448 0.0881319 Force max component initial, final = 0.86576 0.0525923 Final line search alpha, max atom move = 7.56881e-07 3.98061e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034759 | 0.034759 | 0.034759 | 0.0 | 64.52 Neigh | 0.013791 | 0.013791 | 0.013791 | 0.0 | 25.60 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.00334 | | | 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: 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 = 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 : 71464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71464 -455.52669 -455.52669 263.38242 3.3536393 96.330849 690.46276 -455.52669 0 71500 -455.53081 -455.53081 92.463952 112.19748 126.2678 38.926575 -455.53081 0 71505 -455.53107 -455.53107 -12.248146 -32.949193 -6.5516279 2.7563833 -455.53107 0 Loop time of 0.0684688 on 1 procs for 41 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 = -455.526689062 -455.531074506 -455.531074506 Force two-norm initial, final = 0.883322 0.047939 Force max component initial, final = 0.849768 0.0405689 Final line search alpha, max atom move = 4.78993e-06 1.94322e-07 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045024 | 0.045024 | 0.045024 | 0.0 | 65.76 Neigh | 0.016324 | 0.016324 | 0.016324 | 0.0 | 23.84 Comm | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004446 | | | 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 = 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 : 71505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71505 -455.45268 -455.45268 224.5281 -85.671206 64.43518 694.82034 -455.45268 0 71543 -455.45718 -455.45718 -18.465872 -25.337803 -5.2233551 -24.836458 -455.45718 0 Loop time of 0.054899 on 1 procs for 38 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 = -455.452677533 -455.457178022 -455.457178022 Force two-norm initial, final = 0.894541 0.0525526 Force max component initial, final = 0.855304 0.0312054 Final line search alpha, max atom move = 2.88704e-06 9.00913e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039769 | 0.039769 | 0.039769 | 0.0 | 72.44 Neigh | 0.0094144 | 0.0094144 | 0.0094144 | 0.0 | 17.15 Comm | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003805 | | | 6.93 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 = 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 : 71543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71543 -455.38058 -455.38058 227.93989 -65.258533 70.50509 678.5731 -455.38058 0 71600 -455.38614 -455.38614 -123.97316 -4.3071438 -160.1508 -207.46154 -455.38614 0 71605 -455.3862 -455.3862 15.151431 -7.5283533 12.980045 40.0026 -455.3862 0 Loop time of 0.0848811 on 1 procs for 62 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 = -455.380575511 -455.386199414 -455.386199414 Force two-norm initial, final = 0.873626 0.0630819 Force max component initial, final = 0.835467 0.0492396 Final line search alpha, max atom move = 3.09888e-06 1.52588e-07 Iterations, force evaluations = 62 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054788 | 0.054788 | 0.054788 | 0.0 | 64.55 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 25.66 Comm | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.09 Other | | 0.005084 | | | 5.99 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: 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 = 58 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 : 71605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71605 -455.31648 -455.31648 264.62622 -17.565233 90.863252 720.58063 -455.31648 0 71662 -455.32149 -455.32149 22.909332 30.145672 33.252954 5.3293711 -455.32149 0 Loop time of 0.0840011 on 1 procs for 57 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 = -455.316484337 -455.321488748 -455.321488748 Force two-norm initial, final = 0.928357 0.0680116 Force max component initial, final = 0.887347 0.0409595 Final line search alpha, max atom move = 1.63661e-06 6.70349e-08 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052558 | 0.052558 | 0.052558 | 0.0 | 62.57 Neigh | 0.023236 | 0.023236 | 0.023236 | 0.0 | 27.66 Comm | 0.0030901 | 0.0030901 | 0.0030901 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.005046 | | | 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 = 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 : 71662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71662 -455.26307 -455.26307 253.66774 37.110457 108.45088 615.44188 -455.26307 0 71700 -455.26627 -455.26627 63.472302 57.572194 37.140869 95.703842 -455.26627 0 71736 -455.26701 -455.26701 -10.542995 -12.733476 -8.2912278 -10.60428 -455.26701 0 Loop time of 0.111204 on 1 procs for 74 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 = -455.26307075 -455.26701304 -455.26701304 Force two-norm initial, final = 0.790293 0.0293102 Force max component initial, final = 0.758045 0.0156894 Final line search alpha, max atom move = 1.28974e-05 2.02353e-07 Iterations, force evaluations = 74 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073113 | 0.073113 | 0.073113 | 0.0 | 65.75 Neigh | 0.026693 | 0.026693 | 0.026693 | 0.0 | 24.00 Comm | 0.0039535 | 0.0039535 | 0.0039535 | 0.0 | 3.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.11 Other | | 0.007302 | | | 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: 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 = 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 : 71736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71736 -455.22009 -455.22009 189.82603 -4.5224449 62.044047 511.9565 -455.22009 0 71773 -455.22221 -455.22221 32.951305 42.591351 21.430151 34.832415 -455.22221 0 Loop time of 0.0656919 on 1 procs for 37 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 = -455.220085708 -455.222214081 -455.222214081 Force two-norm initial, final = 0.654026 0.0759842 Force max component initial, final = 0.630724 0.0524879 Final line search alpha, max atom move = 1.04481e-06 5.48401e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044427 | 0.044427 | 0.044427 | 0.0 | 67.63 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 21.75 Comm | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004582 | | | 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: 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 = 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 : 71773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71773 -455.18621 -455.18621 195.11954 48.019427 81.744307 455.59489 -455.18621 0 71800 -455.18788 -455.18788 -291.50517 -197.25943 -259.75693 -417.49914 -455.18788 0 71862 -455.1888 -455.1888 1.938794 -0.91784222 1.2970579 5.4371662 -455.1888 0 Loop time of 0.125906 on 1 procs for 89 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 = -455.186211296 -455.188795076 -455.188795076 Force two-norm initial, final = 0.586847 0.0117294 Force max component initial, final = 0.561374 0.00669902 Final line search alpha, max atom move = 6.10352e-05 4.08876e-07 Iterations, force evaluations = 89 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079755 | 0.079755 | 0.079755 | 0.0 | 63.34 Neigh | 0.033582 | 0.033582 | 0.033582 | 0.0 | 26.67 Comm | 0.0046523 | 0.0046523 | 0.0046523 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.08 Other | | 0.007803 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71862 -455.16414 -455.16414 121.07541 6.3733939 48.007456 308.84537 -455.16414 0 71898 -455.1649 -455.1649 31.865245 43.198234 15.071493 37.326009 -455.1649 0 Loop time of 0.0566721 on 1 procs for 36 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 = -455.16413984 -455.164896164 -455.164896164 Force two-norm initial, final = 0.395758 0.0744974 Force max component initial, final = 0.380619 0.0532471 Final line search alpha, max atom move = 1.11724e-06 5.94896e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039351 | 0.039351 | 0.039351 | 0.0 | 69.44 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 20.30 Comm | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.10 Other | | 0.003772 | | | 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 = 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 : 71898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71898 -455.1508 -455.1508 104.8627 51.370426 44.113256 219.10441 -455.1508 0 71900 -455.15081 -455.15081 -17.200897 -10.919225 -12.156899 -28.526567 -455.15081 0 71948 -455.15133 -455.15133 8.2777618 4.7796075 -6.4184795 26.472157 -455.15133 0 Loop time of 0.0667622 on 1 procs for 50 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 = -455.150795904 -455.151330092 -455.151330092 Force two-norm initial, final = 0.287195 0.0374648 Force max component initial, final = 0.270049 0.0326272 Final line search alpha, max atom move = 6.6139e-06 2.15793e-07 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045849 | 0.045849 | 0.045849 | 0.0 | 68.68 Neigh | 0.013942 | 0.013942 | 0.013942 | 0.0 | 20.88 Comm | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 3.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.004538 | | | 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 = 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 : 71948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71948 -455.14766 -455.14766 31.201156 11.719848 2.0938775 79.789742 -455.14766 0 71949 -455.14766 -455.14766 31.201156 11.719848 2.0938775 79.789742 -455.14766 0 Loop time of 0.0133839 on 1 procs for 1 steps with 116 atoms 119.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.147661907 -455.147661907 -455.147661907 Force two-norm initial, final = 0.101689 0.101689 Force max component initial, final = 0.0983504 0.0983504 Final line search alpha, max atom move = 7.75736e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011254 | 0.011254 | 0.011254 | 0.0 | 84.09 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 5.34 Comm | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.000998 | | | 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: 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 : 71949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71949 -455.15402 -455.15402 2.4476438 15.418239 -10.925826 2.8505185 -455.15402 0 71950 -455.15402 -455.15402 2.4476438 15.418239 -10.925826 2.8505185 -455.15402 0 Loop time of 0.0121229 on 1 procs for 1 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 = -455.154016815 -455.154016815 -455.154016815 Force two-norm initial, final = 0.0295114 0.0295114 Force max component initial, final = 0.0190048 0.0190048 Final line search alpha, max atom move = 8.0289e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010841 | 0.010841 | 0.010841 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.11 Other | | 0.0009515 | | | 7.85 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: 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 : 71950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71950 -455.16987 -455.16987 -73.94639 16.119756 -43.725257 -194.23367 -455.16987 0 71962 -455.17021 -455.17021 79.692931 66.376616 79.809287 92.892891 -455.17021 0 Loop time of 0.0257859 on 1 procs for 12 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 = -455.169870782 -455.170210765 -455.170210765 Force two-norm initial, final = 0.255679 0.174476 Force max component initial, final = 0.239416 0.114508 Final line search alpha, max atom move = 3.68968e-07 4.22498e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019794 | 0.019794 | 0.019794 | 0.0 | 76.76 Neigh | 0.0033269 | 0.0033269 | 0.0033269 | 0.0 | 12.90 Comm | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001814 | | | 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: 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 = 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 : 71962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71962 -455.19505 -455.19505 -39.081013 65.307127 30.249402 -212.79957 -455.19505 0 72000 -455.19653 -455.19653 -38.432111 -49.450157 -35.402142 -30.444032 -455.19653 0 72005 -455.19654 -455.19654 1.6838934 0.067165727 -5.1027481 10.087263 -455.19654 0 Loop time of 0.0742378 on 1 procs for 43 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 = -455.195053578 -455.196535712 -455.196535712 Force two-norm initial, final = 0.299309 0.016664 Force max component initial, final = 0.262271 0.0124334 Final line search alpha, max atom move = 2.45449e-05 3.05176e-07 Iterations, force evaluations = 43 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045731 | 0.045731 | 0.045731 | 0.0 | 61.60 Neigh | 0.021085 | 0.021085 | 0.021085 | 0.0 | 28.40 Comm | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 3.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.07 Other | | 0.004432 | | | 5.97 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: 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 = 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 : 72005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72005 -455.23099 -455.23099 -157.00917 -3.5508274 -68.267955 -399.20874 -455.23099 0 72019 -455.23196 -455.23196 40.035645 82.438369 4.2730584 33.395509 -455.23196 0 Loop time of 0.0395129 on 1 procs for 14 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 = -455.230986777 -455.231956005 -455.231956005 Force two-norm initial, final = 0.514334 0.121629 Force max component initial, final = 0.491977 0.101574 Final line search alpha, max atom move = 7.7214e-07 7.84294e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02878 | 0.02878 | 0.02878 | 0.0 | 72.84 Neigh | 0.0062771 | 0.0062771 | 0.0062771 | 0.0 | 15.89 Comm | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.003028 | | | 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: 15624 ave 15624 max 15624 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 : 72019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72019 -455.27394 -455.27394 -150.27475 69.900268 -66.928601 -453.79593 -455.27394 0 72081 -455.27841 -455.27841 30.298138 36.51426 35.269008 19.111146 -455.27841 0 Loop time of 0.104914 on 1 procs for 62 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 = -455.27394312 -455.278413659 -455.278413659 Force two-norm initial, final = 0.603969 0.0709354 Force max component initial, final = 0.559164 0.0449768 Final line search alpha, max atom move = 1.16482e-06 5.239e-08 Iterations, force evaluations = 62 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066828 | 0.066828 | 0.066828 | 0.0 | 63.70 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 25.62 Comm | 0.0039935 | 0.0039935 | 0.0039935 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.09 Other | | 0.007123 | | | 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: 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 = 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 : 72081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72081 -455.33108 -455.33108 -192.20482 21.154952 -40.388452 -557.38095 -455.33108 0 72100 -455.33354 -455.33354 -155.36501 -169.27827 -247.13162 -49.685123 -455.33354 0 72108 -455.33395 -455.33395 45.036256 41.951567 47.731928 45.425273 -455.33395 0 Loop time of 0.048831 on 1 procs for 27 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.331083028 -455.333945198 -455.333945198 Force two-norm initial, final = 0.70949 0.101796 Force max component initial, final = 0.68666 0.0587883 Final line search alpha, max atom move = 9.00892e-07 5.29618e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033011 | 0.033011 | 0.033011 | 0.0 | 67.60 Neigh | 0.010754 | 0.010754 | 0.010754 | 0.0 | 22.02 Comm | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 3.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003174 | | | 6.50 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: 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 = 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 : 72108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72108 -455.39402 -455.39402 -191.66936 34.878153 -28.386054 -581.50016 -455.39402 0 72184 -455.39916 -455.39916 43.147593 25.998471 58.837231 44.607077 -455.39916 0 Loop time of 0.119149 on 1 procs for 76 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 = -455.394023515 -455.399160843 -455.399160843 Force two-norm initial, final = 0.748145 0.098646 Force max component initial, final = 0.716224 0.0724524 Final line search alpha, max atom move = 8.83245e-07 6.39932e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078055 | 0.078055 | 0.078055 | 0.0 | 65.51 Neigh | 0.028302 | 0.028302 | 0.028302 | 0.0 | 23.75 Comm | 0.0043957 | 0.0043957 | 0.0043957 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.09 Other | | 0.008295 | | | 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 = 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 : 72184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72184 -455.4654 -455.4654 -194.00406 44.739643 -14.322725 -612.42909 -455.4654 0 72200 -455.46887 -455.46887 17.903606 19.848166 26.375271 7.4873794 -455.46887 0 72209 -455.46929 -455.46929 20.112193 16.694109 19.178578 24.463892 -455.46929 0 Loop time of 0.0543909 on 1 procs for 25 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 = -455.465400969 -455.46928979 -455.46928979 Force two-norm initial, final = 0.78553 0.0562456 Force max component initial, final = 0.75415 0.0301338 Final line search alpha, max atom move = 2.53184e-06 7.62939e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035205 | 0.035205 | 0.035205 | 0.0 | 64.73 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 24.72 Comm | 0.0020146 | 0.0020146 | 0.0020146 | 0.0 | 3.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003654 | | | 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: 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 = 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 : 72209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72209 -455.53596 -455.53596 -210.44408 42.682091 -49.558777 -624.45556 -455.53596 0 72262 -455.54139 -455.54139 23.470843 12.904306 19.903144 37.605078 -455.54139 0 Loop time of 0.0893102 on 1 procs for 53 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 = -455.535964724 -455.541387657 -455.541387657 Force two-norm initial, final = 0.803688 0.0607195 Force max component initial, final = 0.768812 0.0463121 Final line search alpha, max atom move = 2.34916e-06 1.08795e-07 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056838 | 0.056838 | 0.056838 | 0.0 | 63.64 Neigh | 0.022827 | 0.022827 | 0.022827 | 0.0 | 25.56 Comm | 0.0033469 | 0.0033469 | 0.0033469 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.09 Other | | 0.006217 | | | 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 = 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 : 72262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72262 -455.60472 -455.60472 -201.23722 16.947093 -39.899907 -580.75886 -455.60472 0 72300 -455.60876 -455.60876 -14.338918 -143.72652 72.244741 28.465025 -455.60876 0 72361 -455.61057 -455.61057 15.892015 10.355356 7.6416769 29.679013 -455.61057 0 Loop time of 0.140257 on 1 procs for 99 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.604722586 -455.610569701 -455.610569701 Force two-norm initial, final = 0.745023 0.0465865 Force max component initial, final = 0.714869 0.0365431 Final line search alpha, max atom move = 3.91608e-06 1.43106e-07 Iterations, force evaluations = 99 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092614 | 0.092614 | 0.092614 | 0.0 | 66.03 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 23.48 Comm | 0.0051086 | 0.0051086 | 0.0051086 | 0.0 | 3.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.09 Other | | 0.009465 | | | 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: 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 = 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 : 72361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72361 -455.66592 -455.66592 -195.30886 -27.916484 -34.947081 -523.06301 -455.66592 0 72400 -455.66901 -455.66901 -199.54627 -152.34525 -292.44936 -153.84421 -455.66901 0 72404 -455.66904 -455.66904 64.649343 52.938748 66.286684 74.722597 -455.66904 0 Loop time of 0.0800071 on 1 procs for 43 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 = -455.665916961 -455.669044176 -455.669044176 Force two-norm initial, final = 0.673007 0.14133 Force max component initial, final = 0.64373 0.0919825 Final line search alpha, max atom move = 4.1472e-07 3.8147e-08 Iterations, force evaluations = 43 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049098 | 0.049098 | 0.049098 | 0.0 | 61.37 Neigh | 0.022565 | 0.022565 | 0.022565 | 0.0 | 28.20 Comm | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 3.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005194 | | | 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: 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 = 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 : 72404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72404 -455.71074 -455.71074 -111.47622 -26.263686 51.51881 -359.68379 -455.71074 0 72424 -455.71246 -455.71246 26.394224 58.922384 0.38466474 19.875623 -455.71246 0 Loop time of 0.036288 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 = -455.710742434 -455.712463622 -455.712463622 Force two-norm initial, final = 0.472362 0.086084 Force max component initial, final = 0.442575 0.0724909 Final line search alpha, max atom move = 1.05246e-06 7.62939e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025408 | 0.025408 | 0.025408 | 0.0 | 70.02 Neigh | 0.0069811 | 0.0069811 | 0.0069811 | 0.0 | 19.24 Comm | 0.001364 | 0.001364 | 0.001364 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002494 | | | 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: 15624 ave 15624 max 15624 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 : 72424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72424 -455.73611 -455.73611 -88.2119 -41.254375 26.268864 -249.65019 -455.73611 0 72476 -455.73875 -455.73875 24.419884 68.615166 -9.6825801 14.327065 -455.73875 0 Loop time of 0.0671391 on 1 procs for 52 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 = -455.736109036 -455.738745391 -455.738745391 Force two-norm initial, final = 0.32736 0.103861 Force max component initial, final = 0.307152 0.0844111 Final line search alpha, max atom move = 7.79637e-07 6.581e-08 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044971 | 0.044971 | 0.044971 | 0.0 | 66.98 Neigh | 0.015287 | 0.015287 | 0.015287 | 0.0 | 22.77 Comm | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.004287 | | | 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 = 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 : 72476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72476 -455.74255 -455.74255 -14.582894 -39.423354 65.368999 -69.694328 -455.74255 0 72499 -455.74287 -455.74287 23.893147 20.620974 20.704312 30.354155 -455.74287 0 Loop time of 0.0429881 on 1 procs for 23 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 = -455.742547141 -455.742865425 -455.742865425 Force two-norm initial, final = 0.135681 0.0575644 Force max component initial, final = 0.0857388 0.0373443 Final line search alpha, max atom move = 2.28522e-06 8.53398e-08 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026678 | 0.026678 | 0.026678 | 0.0 | 62.06 Neigh | 0.011996 | 0.011996 | 0.011996 | 0.0 | 27.90 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.00263 | | | 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 = 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 : 72499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72499 -455.72614 -455.72614 62.060854 -85.57833 133.62327 138.13762 -455.72614 0 72500 -455.72615 -455.72615 -126.6734 -210.8354 -79.653351 -89.531451 -455.72615 0 72513 -455.72635 -455.72635 19.319523 42.042179 49.119182 -33.202791 -455.72635 0 Loop time of 0.0495069 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 = -455.726139591 -455.726350945 -455.726350945 Force two-norm initial, final = 0.262804 0.0917898 Force max component initial, final = 0.169935 0.0604212 Final line search alpha, max atom move = 1.2627e-06 7.62939e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031088 | 0.031088 | 0.031088 | 0.0 | 62.79 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 25.70 Comm | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 3.86 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003726 | | | 7.53 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 = 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 : 72513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72513 -455.69255 -455.69255 120.73351 -61.721693 185.57801 238.34421 -455.69255 0 72533 -455.69336 -455.69336 19.483926 21.187498 25.711824 11.552456 -455.69336 0 Loop time of 0.0407021 on 1 procs for 20 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 = -455.692546847 -455.693358771 -455.693358771 Force two-norm initial, final = 0.39182 0.0486564 Force max component initial, final = 0.293217 0.0316288 Final line search alpha, max atom move = 3.84725e-06 1.21684e-07 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028578 | 0.028578 | 0.028578 | 0.0 | 70.21 Neigh | 0.0077586 | 0.0077586 | 0.0077586 | 0.0 | 19.06 Comm | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002905 | | | 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: 15600 ave 15600 max 15600 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 : 72533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72533 -455.64764 -455.64764 168.7399 -70.003788 169.58772 406.63576 -455.64764 0 72578 -455.64965 -455.64965 8.299523 -34.120647 25.209043 33.810172 -455.64965 0 Loop time of 0.068198 on 1 procs for 45 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.64764457 -455.649648276 -455.649648276 Force two-norm initial, final = 0.569462 0.0676283 Force max component initial, final = 0.500288 0.0419922 Final line search alpha, max atom move = 1.5979e-06 6.70992e-08 Iterations, force evaluations = 45 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046766 | 0.046766 | 0.046766 | 0.0 | 68.57 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 21.15 Comm | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004545 | | | 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: 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 = 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 : 72578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72578 -455.59888 -455.59888 187.85914 -98.476681 161.46728 500.58683 -455.59888 0 72600 -455.60087 -455.60087 -12.823581 -28.311023 -28.27094 18.111222 -455.60087 0 72615 -455.60108 -455.60108 6.9412214 -20.488764 0.55132448 40.761103 -455.60108 0 Loop time of 0.0700631 on 1 procs for 37 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 = -455.598877676 -455.601076626 -455.601076626 Force two-norm initial, final = 0.677867 0.0587225 Force max component initial, final = 0.615947 0.0501452 Final line search alpha, max atom move = 3.2086e-06 1.60896e-07 Iterations, force evaluations = 37 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047902 | 0.047902 | 0.047902 | 0.0 | 68.37 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 20.51 Comm | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.005191 | | | 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 = 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 : 72615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72615 -455.64129 -455.64129 -163.32658 -84.027969 -22.637014 -383.31477 -455.64129 0 72644 -455.64291 -455.64291 20.224119 22.441792 12.834591 25.395974 -455.64291 0 Loop time of 0.0532999 on 1 procs for 29 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 = -455.641285737 -455.642911508 -455.642911508 Force two-norm initial, final = 0.50328 0.0477793 Force max component initial, final = 0.471713 0.0312575 Final line search alpha, max atom move = 4.88164e-06 1.52588e-07 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034502 | 0.034502 | 0.034502 | 0.0 | 64.73 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 25.15 Comm | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.10 Other | | 0.003384 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 72644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72644 -455.59653 -455.59653 202.32185 -25.169944 146.79095 485.34455 -455.59653 0 72660 -455.59783 -455.59783 103.03635 98.435208 63.343682 147.33015 -455.59783 0 Loop time of 0.040617 on 1 procs for 16 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 = -455.596529764 -455.597831079 -455.597831079 Force two-norm initial, final = 0.639981 0.232307 Force max component initial, final = 0.597192 0.181247 Final line search alpha, max atom move = 1.30695e-07 2.36881e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028304 | 0.028304 | 0.028304 | 0.0 | 69.68 Neigh | 0.0079827 | 0.0079827 | 0.0079827 | 0.0 | 19.65 Comm | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002898 | | | 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: 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 : 72660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72660 -455.55399 -455.55399 279.15785 54.615082 181.15321 601.70526 -455.55399 0 72700 -455.55605 -455.55605 14.239902 -16.518819 26.973011 32.265514 -455.55605 0 72713 -455.55605 -455.55605 1.7008373 -22.93299 12.489767 15.545735 -455.55605 0 Loop time of 0.121091 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 = -455.553989834 -455.556051506 -455.556051506 Force two-norm initial, final = 0.789747 0.0409554 Force max component initial, final = 0.740426 0.0282288 Final line search alpha, max atom move = 5.4054e-06 1.52588e-07 Iterations, force evaluations = 53 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078079 | 0.078079 | 0.078079 | 0.0 | 64.48 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 24.91 Comm | 0.0045488 | 0.0045488 | 0.0045488 | 0.0 | 3.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.08 Other | | 0.008176 | | | 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 = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72713 -455.51882 -455.51882 151.88434 -68.061442 106.9687 416.74577 -455.51882 0 72769 -455.52044 -455.52044 31.448165 12.52577 45.19911 36.619615 -455.52044 0 Loop time of 0.080548 on 1 procs for 56 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 = -455.518820548 -455.520438606 -455.520438606 Force two-norm initial, final = 0.550832 0.07403 Force max component initial, final = 0.512924 0.0556377 Final line search alpha, max atom move = 1.37126e-06 7.62939e-08 Iterations, force evaluations = 56 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052456 | 0.052456 | 0.052456 | 0.0 | 65.12 Neigh | 0.020264 | 0.020264 | 0.020264 | 0.0 | 25.16 Comm | 0.0029175 | 0.0029175 | 0.0029175 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.00485 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 72769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72769 -455.4917 -455.4917 149.02737 -28.691993 116.6374 359.13672 -455.4917 0 72785 -455.49242 -455.49242 105.86881 74.985312 113.90755 128.71357 -455.49242 0 Loop time of 0.0341959 on 1 procs for 16 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 = -455.491698056 -455.492424934 -455.492424934 Force two-norm initial, final = 0.476204 0.231729 Force max component initial, final = 0.442064 0.158409 Final line search alpha, max atom move = 1.47077e-07 2.32983e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022754 | 0.022754 | 0.022754 | 0.0 | 66.54 Neigh | 0.0079606 | 0.0079606 | 0.0079606 | 0.0 | 23.28 Comm | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002153 | | | 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: 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 : 72785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72785 -455.47321 -455.47321 189.16345 45.050028 162.54064 359.89967 -455.47321 0 72800 -455.47379 -455.47379 110.9404 60.941172 143.40392 128.47611 -455.47379 0 72812 -455.4739 -455.4739 29.421499 32.68453 24.22085 31.359118 -455.4739 0 Loop time of 0.0489869 on 1 procs for 27 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 = -455.473205975 -455.47390047 -455.47390047 Force two-norm initial, final = 0.494976 0.0693734 Force max component initial, final = 0.443022 0.0402421 Final line search alpha, max atom move = 1.28561e-06 5.17355e-08 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03267 | 0.03267 | 0.03267 | 0.0 | 66.69 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 22.60 Comm | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 3.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003368 | | | 6.87 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: 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 = 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 : 72812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72812 -455.46536 -455.46536 76.534249 22.541351 48.985644 158.07575 -455.46536 0 72829 -455.46566 -455.46566 1.1218871 -20.764253 3.1851939 20.94472 -455.46566 0 Loop time of 0.0328 on 1 procs for 17 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 = -455.465359794 -455.465655439 -455.465655439 Force two-norm initial, final = 0.20851 0.0425388 Force max component initial, final = 0.194608 0.0257845 Final line search alpha, max atom move = 5.83761e-06 1.5052e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023483 | 0.023483 | 0.023483 | 0.0 | 71.59 Neigh | 0.0058935 | 0.0058935 | 0.0058935 | 0.0 | 17.97 Comm | 0.001137 | 0.001137 | 0.001137 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002262 | | | 6.90 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72829 -455.46782 -455.46782 14.159854 -7.8084201 5.7050258 44.582958 -455.46782 0 72830 -455.46782 -455.46782 14.159854 -7.8084201 5.7050258 44.582958 -455.46782 0 Loop time of 0.014267 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 = -455.46781979 -455.46781979 -455.46781979 Force two-norm initial, final = 0.060651 0.060651 Force max component initial, final = 0.054889 0.054889 Final line search alpha, max atom move = 2.77993e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01193 | 0.01193 | 0.01193 | 0.0 | 83.62 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 5.12 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001144 | | | 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: 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 : 72830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72830 -455.48038 -455.48038 -8.4030431 25.949426 -14.228676 -36.929879 -455.48038 0 72900 -455.48099 -455.48099 6.8530509 9.3561283 2.6315655 8.5714589 -455.48099 0 72916 -455.48101 -455.48101 20.414818 12.478707 22.181358 26.584388 -455.48101 0 Loop time of 0.131371 on 1 procs for 86 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 = -455.480382584 -455.48100937 -455.48100937 Force two-norm initial, final = 0.0691111 0.0454052 Force max component initial, final = 0.0454668 0.0327308 Final line search alpha, max atom move = 5.37964e-06 1.7608e-07 Iterations, force evaluations = 86 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086912 | 0.086912 | 0.086912 | 0.0 | 66.16 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 23.31 Comm | 0.0048678 | 0.0048678 | 0.0048678 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.08 Other | | 0.008847 | | | 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: 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 = 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 : 72916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72916 -455.50283 -455.50283 -37.015263 59.719377 -18.303469 -152.4617 -455.50283 0 72925 -455.50303 -455.50303 -5.6143619 0.54024027 -47.448385 30.065059 -455.50303 0 Loop time of 0.0305028 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 = -455.5028348 -455.503033067 -455.503033067 Force two-norm initial, final = 0.21188 0.0760069 Force max component initial, final = 0.187702 0.0584104 Final line search alpha, max atom move = 1.35169e-06 7.89526e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024065 | 0.024065 | 0.024065 | 0.0 | 78.89 Neigh | 0.002969 | 0.002969 | 0.002969 | 0.0 | 9.73 Comm | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.00247 | | | 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: 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 : 72925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72925 -455.53243 -455.53243 -98.033346 50.412002 -107.75659 -236.75545 -455.53243 0 72975 -455.53364 -455.53364 4.4152079 5.2326642 4.5943397 3.4186198 -455.53364 0 Loop time of 0.094506 on 1 procs for 50 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 = -455.53242633 -455.53364251 -455.53364251 Force two-norm initial, final = 0.347527 0.0120534 Force max component initial, final = 0.291471 0.00644073 Final line search alpha, max atom move = 6.10352e-05 3.93111e-07 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060155 | 0.060155 | 0.060155 | 0.0 | 63.65 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 25.44 Comm | 0.0036864 | 0.0036864 | 0.0036864 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.09 Other | | 0.006537 | | | 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 = 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 : 72975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72975 -455.56983 -455.56983 -122.03584 51.558315 -77.983443 -339.6824 -455.56983 0 72988 -455.57064 -455.57064 -18.476553 -23.89599 -3.7863379 -27.747332 -455.57064 0 Loop time of 0.0342901 on 1 procs for 13 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 = -455.569829776 -455.570637603 -455.570637603 Force two-norm initial, final = 0.447884 0.0606097 Force max component initial, final = 0.418148 0.0341626 Final line search alpha, max atom move = 2.83814e-06 9.69581e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024073 | 0.024073 | 0.024073 | 0.0 | 70.21 Neigh | 0.0065813 | 0.0065813 | 0.0065813 | 0.0 | 19.19 Comm | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.002408 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72988 -455.61021 -455.61021 -168.47777 12.264668 -103.77208 -413.92589 -455.61021 0 73000 -455.61206 -455.61206 -103.89815 -172.9729 -34.203614 -104.51794 -455.61206 0 73003 -455.61209 -455.61209 75.125608 107.47705 40.166596 77.733174 -455.61209 0 Loop time of 0.0321531 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 = -455.610213545 -455.612091957 -455.612091957 Force two-norm initial, final = 0.549569 0.17976 Force max component initial, final = 0.509502 0.13226 Final line search alpha, max atom move = 2.145e-07 2.83697e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023225 | 0.023225 | 0.023225 | 0.0 | 72.23 Neigh | 0.0056884 | 0.0056884 | 0.0056884 | 0.0 | 17.69 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 3.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002098 | | | 6.53 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: 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 : 73003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73003 -455.65311 -455.65311 -84.848643 143.01054 -75.63426 -321.92221 -455.65311 0 73073 -455.65727 -455.65727 5.7160328 18.021083 5.4203993 -6.2933834 -455.65727 0 Loop time of 0.102384 on 1 procs for 70 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 = -455.65311302 -455.657274827 -455.657274827 Force two-norm initial, final = 0.473637 0.0394418 Force max component initial, final = 0.396187 0.022172 Final line search alpha, max atom move = 6.882e-06 1.52588e-07 Iterations, force evaluations = 70 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070874 | 0.070874 | 0.070874 | 0.0 | 69.22 Neigh | 0.020525 | 0.020525 | 0.020525 | 0.0 | 20.05 Comm | 0.0036595 | 0.0036595 | 0.0036595 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.09 Other | | 0.007234 | | | 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: 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 = 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 : 73073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73073 -455.69796 -455.69796 -146.71042 75.710589 -126.39126 -389.45059 -455.69796 0 73100 -455.6994 -455.6994 13.683822 -6.7225728 16.986316 30.787722 -455.6994 0 73120 -455.69952 -455.69952 -6.6708044 -4.4879531 -5.92369 -9.6007701 -455.69952 0 Loop time of 0.0735228 on 1 procs for 47 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 = -455.697959092 -455.69951641 -455.69951641 Force two-norm initial, final = 0.526811 0.0224978 Force max component initial, final = 0.47925 0.0118166 Final line search alpha, max atom move = 2.6077e-05 3.08141e-07 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048077 | 0.048077 | 0.048077 | 0.0 | 65.39 Neigh | 0.01796 | 0.01796 | 0.01796 | 0.0 | 24.43 Comm | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.10 Other | | 0.004681 | | | 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: 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 = 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 : 73120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73120 -455.73328 -455.73328 -128.06109 78.57875 -141.804 -320.95801 -455.73328 0 73133 -455.73402 -455.73402 51.262706 35.913947 41.884727 75.989444 -455.73402 0 Loop time of 0.0267379 on 1 procs for 13 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 = -455.73328336 -455.734022052 -455.734022052 Force two-norm initial, final = 0.453475 0.119894 Force max component initial, final = 0.394924 0.0935166 Final line search alpha, max atom move = 5.57136e-07 5.21015e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021067 | 0.021067 | 0.021067 | 0.0 | 78.79 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 10.70 Comm | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001971 | | | 7.37 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: 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 : 73133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73133 -455.75492 -455.75492 -21.108179 136.09067 -83.231656 -116.18355 -455.75492 0 73135 -455.75496 -455.75496 107.04678 126.5737 83.4022 111.16444 -455.75496 0 Loop time of 0.0228579 on 1 procs for 2 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 = -455.754920702 -455.754955071 -455.754955071 Force two-norm initial, final = 0.25529 0.24424 Force max component initial, final = 0.167434 0.155687 Final line search alpha, max atom move = 1.25787e-07 1.95833e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01895 | 0.01895 | 0.01895 | 0.0 | 82.90 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 4.78 Comm | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002029 | | | 8.88 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: 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 : 73135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73135 -455.75826 -455.75826 99.106322 234.00902 -14.128981 77.438923 -455.75826 0 73159 -455.75925 -455.75925 107.67794 107.3851 72.252731 143.39598 -455.75925 0 Loop time of 0.0444181 on 1 procs for 24 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.758260675 -455.759246353 -455.759246353 Force two-norm initial, final = 0.316043 0.238836 Force max component initial, final = 0.287881 0.176415 Final line search alpha, max atom move = 2.16235e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034377 | 0.034377 | 0.034377 | 0.0 | 77.39 Neigh | 0.0053113 | 0.0053113 | 0.0053113 | 0.0 | 11.96 Comm | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003322 | | | 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: 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 = 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 : 73159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73159 -455.74179 -455.74179 175.32292 223.15762 8.7931356 294.018 -455.74179 0 73171 -455.74204 -455.74204 12.161129 20.699467 6.0849456 9.698976 -455.74204 0 Loop time of 0.02477 on 1 procs for 12 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 = -455.74178902 -455.742040797 -455.742040797 Force two-norm initial, final = 0.458121 0.0362941 Force max component initial, final = 0.3617 0.0254644 Final line search alpha, max atom move = 5.9272e-06 1.50932e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018625 | 0.018625 | 0.018625 | 0.0 | 75.19 Neigh | 0.0037222 | 0.0037222 | 0.0037222 | 0.0 | 15.03 Comm | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.00161 | | | 6.50 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: 15600 ave 15600 max 15600 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 : 73171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73171 -455.70321 -455.70321 152.85542 124.18796 -15.859259 350.23756 -455.70321 0 73190 -455.70422 -455.70422 9.2189314 8.0030145 20.876344 -1.2225647 -455.70422 0 Loop time of 0.044029 on 1 procs for 19 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 = -455.703210135 -455.704224481 -455.704224481 Force two-norm initial, final = 0.47222 0.033844 Force max component initial, final = 0.430905 0.0256911 Final line search alpha, max atom move = 5.93933e-06 1.52588e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028505 | 0.028505 | 0.028505 | 0.0 | 64.74 Neigh | 0.011128 | 0.011128 | 0.011128 | 0.0 | 25.27 Comm | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.002758 | | | 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: 15600 ave 15600 max 15600 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 : 73190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73190 -455.64614 -455.64614 205.85539 76.421863 34.543071 506.60123 -455.64614 0 73200 -455.6483 -455.6483 -23.09287 -9.9829281 -7.988497 -51.307184 -455.6483 0 73230 -455.64886 -455.64886 34.973913 60.630888 20.765883 23.524969 -455.64886 0 Loop time of 0.0732861 on 1 procs for 40 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 = -455.646139737 -455.648860527 -455.648860527 Force two-norm initial, final = 0.659626 0.0850644 Force max component initial, final = 0.623341 0.0746247 Final line search alpha, max atom move = 1.02237e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045415 | 0.045415 | 0.045415 | 0.0 | 61.97 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 27.79 Comm | 0.002805 | 0.002805 | 0.002805 | 0.0 | 3.83 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004622 | | | 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 = 48 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 : 73230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73230 -455.57703 -455.57703 263.48807 78.863615 60.422025 651.17858 -455.57703 0 73248 -455.58026 -455.58026 46.951436 56.184752 46.53326 38.136297 -455.58026 0 Loop time of 0.0473049 on 1 procs for 18 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 = -455.577030839 -455.580257469 -455.580257469 Force two-norm initial, final = 0.838367 0.111953 Force max component initial, final = 0.801335 0.0691645 Final line search alpha, max atom move = 8.27063e-07 5.72034e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029583 | 0.029583 | 0.029583 | 0.0 | 62.54 Neigh | 0.012768 | 0.012768 | 0.012768 | 0.0 | 26.99 Comm | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003121 | | | 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: 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 = 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 : 73248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73248 -455.49858 -455.49858 294.02853 27.073044 103.313 751.69954 -455.49858 0 73300 -455.50514 -455.50514 -18.980323 -57.276178 0.054764353 0.28044587 -455.50514 0 73303 -455.50515 -455.50515 5.4987209 -0.85023262 12.131425 5.2149698 -455.50515 0 Loop time of 0.0796082 on 1 procs for 55 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 = -455.498581363 -455.505146307 -455.505146307 Force two-norm initial, final = 0.975611 0.0266185 Force max component initial, final = 0.925176 0.0149345 Final line search alpha, max atom move = 1.02172e-05 1.52588e-07 Iterations, force evaluations = 55 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053006 | 0.053006 | 0.053006 | 0.0 | 66.58 Neigh | 0.018286 | 0.018286 | 0.018286 | 0.0 | 22.97 Comm | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.10 Other | | 0.00518 | | | 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: 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 = 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 : 73303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73303 -455.42268 -455.42268 257.63278 -49.096559 79.421754 742.57314 -455.42268 0 73352 -455.42787 -455.42787 36.914944 32.598676 37.894395 40.251761 -455.42787 0 Loop time of 0.064935 on 1 procs for 49 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 = -455.422679473 -455.427869802 -455.427869802 Force two-norm initial, final = 0.953327 0.0920424 Force max component initial, final = 0.914144 0.0495361 Final line search alpha, max atom move = 1.12515e-06 5.57356e-08 Iterations, force evaluations = 49 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046215 | 0.046215 | 0.046215 | 0.0 | 71.17 Neigh | 0.011922 | 0.011922 | 0.011922 | 0.0 | 18.36 Comm | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.004491 | | | 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: 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 = 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 : 73352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73352 -455.34812 -455.34812 297.67747 -1.970462 112.4844 782.51846 -455.34812 0 73400 -455.35469 -455.35469 -56.371716 70.870848 -28.783909 -211.20209 -455.35469 0 73444 -455.35546 -455.35546 20.350785 19.695515 15.428463 25.928377 -455.35546 0 Loop time of 0.130897 on 1 procs for 92 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 = -455.348116031 -455.355463568 -455.355463568 Force two-norm initial, final = 1.01205 0.0474632 Force max component initial, final = 0.963492 0.0319177 Final line search alpha, max atom move = 3.05482e-06 9.75029e-08 Iterations, force evaluations = 92 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087893 | 0.087893 | 0.087893 | 0.0 | 67.15 Neigh | 0.0293 | 0.0293 | 0.0293 | 0.0 | 22.38 Comm | 0.0046883 | 0.0046883 | 0.0046883 | 0.0 | 3.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.09 Other | | 0.008876 | | | 6.78 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: 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 = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73444 -455.28586 -455.28586 278.48684 18.378914 93.646812 723.43479 -455.28586 0 73477 -455.28985 -455.28985 34.809367 27.743996 28.319715 48.36439 -455.28985 0 Loop time of 0.063277 on 1 procs for 33 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 = -455.285856614 -455.289849655 -455.289849655 Force two-norm initial, final = 0.926592 0.0826829 Force max component initial, final = 0.890958 0.0595506 Final line search alpha, max atom move = 1.28116e-06 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039648 | 0.039648 | 0.039648 | 0.0 | 62.66 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 27.06 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004042 | | | 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: 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 : 73477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73477 -455.23126 -455.23126 275.10951 41.686605 106.47461 677.16731 -455.23126 0 73500 -455.23443 -455.23443 155.89451 245.81609 273.72942 -51.861991 -455.23443 0 73541 -455.23586 -455.23586 23.675813 5.0213119 33.507142 32.498984 -455.23586 0 Loop time of 0.0899091 on 1 procs for 64 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 = -455.231259405 -455.235859209 -455.235859209 Force two-norm initial, final = 0.866814 0.0608341 Force max component initial, final = 0.83416 0.0412868 Final line search alpha, max atom move = 3.03721e-06 1.25397e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05941 | 0.05941 | 0.05941 | 0.0 | 66.08 Neigh | 0.021501 | 0.021501 | 0.021501 | 0.0 | 23.91 Comm | 0.0032232 | 0.0032232 | 0.0032232 | 0.0 | 3.58 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.10 Other | | 0.005668 | | | 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 = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73541 -455.19022 -455.19022 227.61845 18.69684 104.63068 559.52782 -455.19022 0 73597 -455.19244 -455.19244 -11.59847 -22.658604 -32.465552 20.328748 -455.19244 0 Loop time of 0.0932498 on 1 procs for 56 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 = -455.190220809 -455.19244481 -455.19244481 Force two-norm initial, final = 0.71853 0.0566425 Force max component initial, final = 0.689407 0.0400093 Final line search alpha, max atom move = 2.44428e-06 9.77939e-08 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058168 | 0.058168 | 0.058168 | 0.0 | 62.38 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 27.32 Comm | 0.0035872 | 0.0035872 | 0.0035872 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.005945 | | | 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: 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 = 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 : 73597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73597 -455.15798 -455.15798 151.97913 -12.7044 27.592472 441.04931 -455.15798 0 73600 -455.15808 -455.15808 78.729352 85.764963 88.530351 61.892741 -455.15808 0 73630 -455.15967 -455.15967 -15.594193 -21.646293 -11.648269 -13.488017 -455.15967 0 Loop time of 0.0605509 on 1 procs for 33 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 = -455.157975884 -455.159669502 -455.159669502 Force two-norm initial, final = 0.56026 0.0432659 Force max component initial, final = 0.543539 0.0266829 Final line search alpha, max atom move = 4.28666e-06 1.14381e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038665 | 0.038665 | 0.038665 | 0.0 | 63.85 Neigh | 0.015784 | 0.015784 | 0.015784 | 0.0 | 26.07 Comm | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003825 | | | 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: 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 = 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 : 73630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73630 -455.13608 -455.13608 103.32789 -12.095405 33.196084 288.883 -455.13608 0 73700 -455.13787 -455.13787 54.237088 87.511637 119.11161 -43.911986 -455.13787 0 73800 -455.13803 -455.13803 16.400733 22.1341 10.825373 16.242725 -455.13803 0 73900 -455.13804 -455.13804 -2.3308832 -3.4541012 1.2007906 -4.7393391 -455.13804 0 74000 -455.13804 -455.13804 -0.094434034 -0.18033367 0.062373946 -0.16534238 -455.13804 0 74100 -455.13804 -455.13804 -0.080223013 -0.10542409 -0.011297841 -0.12394711 -455.13804 0 74200 -455.13804 -455.13804 0.016581916 0.0090518308 0.022705338 0.017988579 -455.13804 0 74300 -455.13804 -455.13804 -0.0019339844 -0.0014413429 -0.0017880148 -0.0025725956 -455.13804 0 74400 -455.13804 -455.13804 -3.761415e-08 -6.9149104e-08 1.9245556e-08 -6.2938902e-08 -455.13804 0 74500 -455.13804 -455.13804 9.8375609e-09 3.0162279e-08 1.8595233e-08 -1.924483e-08 -455.13804 0 Loop time of 0.814886 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.136078712 -455.138040167 -455.138040167 Force two-norm initial, final = 0.372928 5.18209e-11 Force max component initial, final = 0.356067 3.71832e-11 Final line search alpha, max atom move = 1 3.71832e-11 Iterations, force evaluations = 870 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66712 | 0.66712 | 0.66712 | 0.0 | 81.87 Neigh | 0.056852 | 0.056852 | 0.056852 | 0.0 | 6.98 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.96 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.11 Other | | 0.06575 | | | 8.07 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: 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 = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74500 -455.12517 -455.12517 69.927498 9.1644415 25.901659 174.71639 -455.12517 0 74525 -455.12539 -455.12539 12.576936 7.3860666 16.467761 13.876981 -455.12539 0 Loop time of 0.0554202 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 = -455.125170111 -455.125387519 -455.125387519 Force two-norm initial, final = 0.224193 0.029294 Force max component initial, final = 0.215374 0.0203016 Final line search alpha, max atom move = 7.62939e-06 1.54889e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036584 | 0.036584 | 0.036584 | 0.0 | 66.01 Neigh | 0.012692 | 0.012692 | 0.012692 | 0.0 | 22.90 Comm | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.10 Other | | 0.00403 | | | 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: 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 : 74525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74525 -455.12224 -455.12224 32.417357 14.004842 22.932647 60.314581 -455.12224 0 74526 -455.12224 -455.12224 32.417357 14.004842 22.932647 60.314581 -455.12224 0 Loop time of 0.0185528 on 1 procs for 1 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 = -455.122244331 -455.122244331 -455.122244331 Force two-norm initial, final = 0.0826247 0.0826247 Force max component initial, final = 0.0743547 0.0743547 Final line search alpha, max atom move = 1.02608e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015223 | 0.015223 | 0.015223 | 0.0 | 82.05 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 5.96 Comm | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001634 | | | 8.81 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74526 -455.1286 -455.1286 1.3367749 16.337382 9.3005702 -21.627627 -455.1286 0 74600 -455.12862 -455.12862 -1.7220915 -3.4881085 0.47211452 -2.1502806 -455.12862 0 74700 -455.12862 -455.12862 0.27961996 0.1027906 0.50295876 0.23311051 -455.12862 0 74800 -455.12862 -455.12862 0.042015097 0.03428181 0.065181366 0.026582116 -455.12862 0 74880 -455.12862 -455.12862 -0.0003554096 0.16929972 -0.1206369 -0.049729048 -455.12862 0 Loop time of 0.323962 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.128596 -455.128622772 -455.128622772 Force two-norm initial, final = 0.0381398 0.000264765 Force max component initial, final = 0.0266621 0.000208706 Final line search alpha, max atom move = 0.125 2.60882e-05 Iterations, force evaluations = 354 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27665 | 0.27665 | 0.27665 | 0.0 | 85.40 Neigh | 0.0090556 | 0.0090556 | 0.0090556 | 0.0 | 2.80 Comm | 0.0091398 | 0.0091398 | 0.0091398 | 0.0 | 2.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.02868 | | | 8.85 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: 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 = 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 : 74880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74880 -455.14404 -455.14404 -79.219001 -1.435833 -32.966484 -203.25469 -455.14404 0 74900 -455.14432 -455.14432 42.159531 35.59374 41.792319 49.092535 -455.14432 0 75000 -455.14438 -455.14438 -0.35700541 -0.72714423 1.3076985 -1.6515705 -455.14438 0 75100 -455.14438 -455.14438 -0.040375184 -0.056758635 0.64966088 -0.71402779 -455.14438 0 75200 -455.14438 -455.14438 -0.054810544 0.062227261 -0.086103801 -0.14055509 -455.14438 0 75300 -455.14438 -455.14438 -0.0023199522 -0.00058050013 -0.0014257273 -0.0049536291 -455.14438 0 75400 -455.14438 -455.14438 -1.0537619e-06 2.5633878e-06 -1.2505125e-05 6.7804513e-06 -455.14438 0 75500 -455.14438 -455.14438 -9.8725315e-07 1.5778823e-05 -1.2369856e-05 -6.3707256e-06 -455.14438 0 75600 -455.14438 -455.14438 9.9709868e-08 -1.1686618e-07 -4.269974e-08 4.5869552e-07 -455.14438 0 75685 -455.14438 -455.14438 1.9379121e-09 2.8828197e-09 -4.9110136e-10 3.422018e-09 -455.14438 0 Loop time of 0.699074 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.144041708 -455.144382955 -455.144382955 Force two-norm initial, final = 0.260789 7.51766e-12 Force max component initial, final = 0.250568 4.21879e-12 Final line search alpha, max atom move = 1 4.21879e-12 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5953 | 0.5953 | 0.5953 | 0.0 | 85.16 Neigh | 0.021953 | 0.021953 | 0.021953 | 0.0 | 3.14 Comm | 0.021026 | 0.021026 | 0.021026 | 0.0 | 3.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.11 Other | | 0.05987 | | | 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: 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 = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75685 -455.16894 -455.16894 -122.04011 -3.0137484 -49.231771 -313.87481 -455.16894 0 75700 -455.1696 -455.1696 -70.770081 -15.895197 -105.67201 -90.743032 -455.1696 0 75703 -455.16962 -455.16962 26.20349 33.239267 21.447297 23.923907 -455.16962 0 Loop time of 0.0358441 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 = -455.168937714 -455.16962107 -455.16962107 Force two-norm initial, final = 0.402587 0.0613137 Force max component initial, final = 0.386907 0.0409652 Final line search alpha, max atom move = 2.66626e-06 1.09224e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024361 | 0.024361 | 0.024361 | 0.0 | 67.96 Neigh | 0.0077312 | 0.0077312 | 0.0077312 | 0.0 | 21.57 Comm | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002354 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75703 -455.2031 -455.2031 -136.08533 25.260651 -42.086131 -391.4305 -455.2031 0 75713 -455.20414 -455.20414 42.284939 20.39904 58.62101 47.834766 -455.20414 0 Loop time of 0.02793 on 1 procs for 10 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.203101096 -455.204137038 -455.204137038 Force two-norm initial, final = 0.500963 0.112161 Force max component initial, final = 0.482444 0.0722404 Final line search alpha, max atom move = 8.52393e-07 6.15773e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0219 | 0.0219 | 0.0219 | 0.0 | 78.41 Neigh | 0.0029161 | 0.0029161 | 0.0029161 | 0.0 | 10.44 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002214 | | | 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75713 -455.24545 -455.24545 -153.82628 2.1561883 -14.395337 -449.23969 -455.24545 0 75779 -455.25039 -455.25039 14.392605 10.075896 18.15017 14.951748 -455.25039 0 Loop time of 0.100969 on 1 procs for 66 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 = -455.245446571 -455.250393532 -455.250393532 Force two-norm initial, final = 0.586871 0.0383425 Force max component initial, final = 0.553615 0.0223622 Final line search alpha, max atom move = 6.82349e-06 1.52588e-07 Iterations, force evaluations = 66 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067449 | 0.067449 | 0.067449 | 0.0 | 66.80 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 22.49 Comm | 0.0037344 | 0.0037344 | 0.0037344 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.09 Other | | 0.006984 | | | 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: 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 = 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 : 75779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75779 -455.3029 -455.3029 -217.63276 -13.639761 -61.300627 -577.9579 -455.3029 0 75800 -455.30581 -455.30581 36.110096 -40.508832 279.58642 -130.74729 -455.30581 0 75805 -455.3061 -455.3061 -21.969386 -27.216287 -11.899844 -26.792027 -455.3061 0 Loop time of 0.0462801 on 1 procs for 26 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 = -455.302904234 -455.306103461 -455.306103461 Force two-norm initial, final = 0.738099 0.06788 Force max component initial, final = 0.712094 0.0335209 Final line search alpha, max atom move = 2.84138e-06 9.52457e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030951 | 0.030951 | 0.030951 | 0.0 | 66.88 Neigh | 0.010683 | 0.010683 | 0.010683 | 0.0 | 23.08 Comm | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 3.56 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.002944 | | | 6.36 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75805 -455.36767 -455.36767 -270.3495 -39.946169 -90.705378 -680.39696 -455.36767 0 75896 -455.37325 -455.37325 10.320559 4.5010014 16.527663 9.9330122 -455.37325 0 Loop time of 0.139543 on 1 procs for 91 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 = -455.36767104 -455.373251595 -455.373251595 Force two-norm initial, final = 0.867568 0.0299928 Force max component initial, final = 0.838138 0.0203537 Final line search alpha, max atom move = 7.54994e-06 1.53669e-07 Iterations, force evaluations = 91 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086606 | 0.086606 | 0.086606 | 0.0 | 62.06 Neigh | 0.0386 | 0.0386 | 0.0386 | 0.0 | 27.66 Comm | 0.0053713 | 0.0053713 | 0.0053713 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.09 Other | | 0.008847 | | | 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: 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 = 90 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 : 75896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75896 -455.44119 -455.44119 -238.11721 16.769386 -57.31956 -673.80145 -455.44119 0 75900 -455.44175 -455.44175 -681.17727 -897.1099 -736.74808 -409.67382 -455.44175 0 75968 -455.44661 -455.44661 4.4081047 5.9242154 10.803957 -3.5038588 -455.44661 0 Loop time of 0.0960209 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.441187401 -455.446611812 -455.446611812 Force two-norm initial, final = 0.861593 0.0294568 Force max component initial, final = 0.829804 0.0133021 Final line search alpha, max atom move = 1.02271e-05 1.36042e-07 Iterations, force evaluations = 72 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06424 | 0.06424 | 0.06424 | 0.0 | 66.90 Neigh | 0.021746 | 0.021746 | 0.021746 | 0.0 | 22.65 Comm | 0.0035551 | 0.0035551 | 0.0035551 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.09 Other | | 0.006372 | | | 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75968 -455.51691 -455.51691 -239.66482 27.347723 -55.542868 -690.7993 -455.51691 0 76000 -455.52183 -455.52183 33.812295 33.336462 14.817766 53.282657 -455.52183 0 76024 -455.52228 -455.52228 9.374945 33.360122 -13.434108 8.1988204 -455.52228 0 Loop time of 0.0856712 on 1 procs for 56 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 = -455.516906814 -455.522275706 -455.522275706 Force two-norm initial, final = 0.884573 0.0504275 Force max component initial, final = 0.850547 0.0410555 Final line search alpha, max atom move = 3.71663e-06 1.52588e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057714 | 0.057714 | 0.057714 | 0.0 | 67.37 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 21.72 Comm | 0.0031445 | 0.0031445 | 0.0031445 | 0.0 | 3.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006112 | | | 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: 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 : 76024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76024 -455.59 -455.59 -231.59482 29.956928 -68.801515 -655.93989 -455.59 0 76046 -455.59392 -455.59392 10.672317 -0.7731568 41.59568 -8.8055714 -455.59392 0 Loop time of 0.0403841 on 1 procs for 22 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 = -455.589998017 -455.593917021 -455.593917021 Force two-norm initial, final = 0.841973 0.0700122 Force max component initial, final = 0.807451 0.0511945 Final line search alpha, max atom move = 1.97681e-06 1.01202e-07 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029475 | 0.029475 | 0.029475 | 0.0 | 72.99 Neigh | 0.0066681 | 0.0066681 | 0.0066681 | 0.0 | 16.51 Comm | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002837 | | | 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: 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 = 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 : 76046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76046 -455.65328 -455.65328 -217.01296 -50.406996 4.0109563 -604.64285 -455.65328 0 76099 -455.65971 -455.65971 24.424249 14.666968 15.541695 43.064085 -455.65971 0 Loop time of 0.086736 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 = -455.653280874 -455.659711523 -455.659711523 Force two-norm initial, final = 0.772824 0.0715816 Force max component initial, final = 0.74416 0.0530174 Final line search alpha, max atom move = 1.43904e-06 7.62939e-08 Iterations, force evaluations = 53 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055433 | 0.055433 | 0.055433 | 0.0 | 63.91 Neigh | 0.022089 | 0.022089 | 0.022089 | 0.0 | 25.47 Comm | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.005805 | | | 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: 15624 ave 15624 max 15624 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 : 76099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76099 -455.70779 -455.70779 -177.43264 -81.808577 5.2936313 -455.78297 -455.70779 0 76100 -455.70786 -455.70786 171.07092 232.74582 295.18072 -14.713782 -455.70786 0 76144 -455.71135 -455.71135 37.319708 42.666479 52.717474 16.575171 -455.71135 0 Loop time of 0.0709829 on 1 procs for 45 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 = -455.707788469 -455.711346413 -455.711346413 Force two-norm initial, final = 0.599095 0.0914779 Force max component initial, final = 0.560842 0.0648533 Final line search alpha, max atom move = 8.77423e-07 5.69037e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042772 | 0.042772 | 0.042772 | 0.0 | 60.26 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 29.80 Comm | 0.0027277 | 0.0027277 | 0.0027277 | 0.0 | 3.84 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004258 | | | 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: 15624 ave 15624 max 15624 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 : 76144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76144 -455.74316 -455.74316 -111.39363 -83.085273 82.478553 -333.57417 -455.74316 0 76199 -455.74609 -455.74609 13.452838 42.664283 -17.333094 15.027324 -455.74609 0 Loop time of 0.0883651 on 1 procs for 55 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 = -455.743156561 -455.746091562 -455.746091562 Force two-norm initial, final = 0.448073 0.0728079 Force max component initial, final = 0.410396 0.0524865 Final line search alpha, max atom move = 1.45359e-06 7.62939e-08 Iterations, force evaluations = 55 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054147 | 0.054147 | 0.054147 | 0.0 | 61.28 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 28.53 Comm | 0.003365 | 0.003365 | 0.003365 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.09 Other | | 0.00557 | | | 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 = 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 : 76199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76199 -455.75794 -455.75794 -60.461189 -91.442074 58.575854 -148.51735 -455.75794 0 76200 -455.75796 -455.75796 86.514579 61.902276 162.90335 34.738111 -455.75796 0 76247 -455.75905 -455.75905 30.561796 25.460116 11.554692 54.67058 -455.75905 0 Loop time of 0.0817721 on 1 procs for 48 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 = -455.757939849 -455.759047978 -455.759047978 Force two-norm initial, final = 0.236784 0.0811214 Force max component initial, final = 0.182704 0.0672608 Final line search alpha, max atom move = 1.0627e-06 7.1478e-08 Iterations, force evaluations = 48 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05029 | 0.05029 | 0.05029 | 0.0 | 61.50 Neigh | 0.022917 | 0.022917 | 0.022917 | 0.0 | 28.03 Comm | 0.0032868 | 0.0032868 | 0.0032868 | 0.0 | 4.02 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.09 Other | | 0.005194 | | | 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: 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 = 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 : 76247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76247 -455.75029 -455.75029 37.186783 -104.84755 129.5778 86.830095 -455.75029 0 76256 -455.75036 -455.75036 33.708236 23.451733 40.566718 37.106257 -455.75036 0 Loop time of 0.0317562 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 = -455.750285966 -455.750359693 -455.750359693 Force two-norm initial, final = 0.232135 0.0743764 Force max component initial, final = 0.159394 0.0498945 Final line search alpha, max atom move = 1.5291e-06 7.62939e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024309 | 0.024309 | 0.024309 | 0.0 | 76.55 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 11.53 Comm | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002715 | | | 8.55 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: 15624 ave 15624 max 15624 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 : 76256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76256 -455.72343 -455.72343 111.64286 -96.793138 186.03581 245.68591 -455.72343 0 76268 -455.72389 -455.72389 22.066946 28.57529 22.305642 15.319906 -455.72389 0 Loop time of 0.02753 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 = -455.723431421 -455.72388718 -455.72388718 Force two-norm initial, final = 0.405603 0.0563785 Force max component initial, final = 0.30222 0.0351627 Final line search alpha, max atom move = 1.90162e-06 6.68661e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019459 | 0.019459 | 0.019459 | 0.0 | 70.68 Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 18.94 Comm | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001868 | | | 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: 15600 ave 15600 max 15600 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 : 76268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76268 -455.68406 -455.68406 155.16961 -71.338692 176.64971 360.19781 -455.68406 0 76295 -455.68537 -455.68537 -5.2659041 5.0365021 -21.477226 0.64301164 -455.68537 0 Loop time of 0.047848 on 1 procs for 27 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 = -455.68405944 -455.685373085 -455.685373085 Force two-norm initial, final = 0.514206 0.0311642 Force max component initial, final = 0.443109 0.0264203 Final line search alpha, max atom move = 6.97709e-06 1.84337e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034502 | 0.034502 | 0.034502 | 0.0 | 72.11 Neigh | 0.0081418 | 0.0081418 | 0.0081418 | 0.0 | 17.02 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003502 | | | 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: 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 : 76295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76295 -455.63887 -455.63887 165.67237 -65.735309 128.61697 434.13544 -455.63887 0 76300 -455.63926 -455.63926 398.28466 257.556 160.65318 776.64479 -455.63926 0 76329 -455.64075 -455.64075 -13.34621 -12.932262 -15.603921 -11.502446 -455.64075 0 Loop time of 0.0583501 on 1 procs for 34 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 = -455.638872076 -455.640754482 -455.640754482 Force two-norm initial, final = 0.583376 0.0333082 Force max component initial, final = 0.534125 0.0191996 Final line search alpha, max atom move = 9.45934e-06 1.81615e-07 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038114 | 0.038114 | 0.038114 | 0.0 | 65.32 Neigh | 0.014321 | 0.014321 | 0.014321 | 0.0 | 24.54 Comm | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.10 Other | | 0.003726 | | | 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 = 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 : 76329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76329 -455.68076 -455.68076 -186.60225 -77.223885 -49.751877 -432.83098 -455.68076 0 76347 -455.68194 -455.68194 72.099381 80.093381 44.170896 92.033867 -455.68194 0 Loop time of 0.034996 on 1 procs for 18 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 = -455.680757571 -455.681935906 -455.681935906 Force two-norm initial, final = 0.559353 0.162206 Force max component initial, final = 0.532587 0.113266 Final line search alpha, max atom move = 2.28347e-07 2.58639e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024371 | 0.024371 | 0.024371 | 0.0 | 69.64 Neigh | 0.0072391 | 0.0072391 | 0.0072391 | 0.0 | 20.69 Comm | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002181 | | | 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: 15600 ave 15600 max 15600 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 : 76347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76347 -455.6388 -455.6388 251.86155 28.159681 195.50299 531.92198 -455.6388 0 76374 -455.64007 -455.64007 11.024996 7.1729997 9.2255204 16.676468 -455.64007 0 Loop time of 0.0428929 on 1 procs for 27 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 = -455.638801457 -455.640072521 -455.640072521 Force two-norm initial, final = 0.712046 0.0279569 Force max component initial, final = 0.654402 0.0205126 Final line search alpha, max atom move = 1.01012e-05 2.07202e-07 Iterations, force evaluations = 27 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027708 | 0.027708 | 0.027708 | 0.0 | 64.60 Neigh | 0.011096 | 0.011096 | 0.011096 | 0.0 | 25.87 Comm | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002482 | | | 5.79 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 = 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 : 76374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76374 -455.59896 -455.59896 186.21811 -41.379533 143.97292 456.06093 -455.59896 0 76391 -455.60029 -455.60029 -26.980131 -16.615824 -42.69987 -21.6247 -455.60029 0 Loop time of 0.040967 on 1 procs for 17 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 = -455.598955237 -455.600293009 -455.600293009 Force two-norm initial, final = 0.605704 0.0682108 Force max component initial, final = 0.561163 0.0525464 Final line search alpha, max atom move = 2.16649e-06 1.13841e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02643 | 0.02643 | 0.02643 | 0.0 | 64.51 Neigh | 0.010251 | 0.010251 | 0.010251 | 0.0 | 25.02 Comm | 0.001513 | 0.001513 | 0.001513 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002737 | | | 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 = 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 : 76391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76391 -455.5644 -455.5644 127.59356 -66.281067 71.767355 377.29441 -455.5644 0 76400 -455.56556 -455.56556 -60.102657 -33.236186 -73.230976 -73.840811 -455.56556 0 76444 -455.56654 -455.56654 22.790712 24.461993 32.211295 11.698847 -455.56654 0 Loop time of 0.083261 on 1 procs for 53 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 = -455.564395438 -455.566543965 -455.566543965 Force two-norm initial, final = 0.497077 0.0589243 Force max component initial, final = 0.464313 0.0396463 Final line search alpha, max atom move = 3.03982e-06 1.20518e-07 Iterations, force evaluations = 53 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056692 | 0.056692 | 0.056692 | 0.0 | 68.09 Neigh | 0.017999 | 0.017999 | 0.017999 | 0.0 | 21.62 Comm | 0.0029657 | 0.0029657 | 0.0029657 | 0.0 | 3.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.10 Other | | 0.005505 | | | 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 = 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 : 76444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76444 -455.53918 -455.53918 145.09641 -17.648479 120.61607 332.32164 -455.53918 0 76480 -455.54034 -455.54034 17.800933 20.013352 10.972052 22.417394 -455.54034 0 Loop time of 0.0578701 on 1 procs for 36 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 = -455.539181798 -455.54034402 -455.54034402 Force two-norm initial, final = 0.443645 0.045589 Force max component initial, final = 0.409004 0.027587 Final line search alpha, max atom move = 5.53115e-06 1.52588e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037088 | 0.037088 | 0.037088 | 0.0 | 64.09 Neigh | 0.01507 | 0.01507 | 0.01507 | 0.0 | 26.04 Comm | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003514 | | | 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: 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 = 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 : 76480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76480 -455.52246 -455.52246 105.02222 -8.0545086 71.93515 251.18603 -455.52246 0 76500 -455.52284 -455.52284 -10.913619 -53.084458 -35.514727 55.858328 -455.52284 0 76512 -455.52306 -455.52306 3.8561758 -12.27994 3.8230003 20.025468 -455.52306 0 Loop time of 0.0549731 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 = -455.522455109 -455.523061874 -455.523061874 Force two-norm initial, final = 0.329747 0.0338474 Force max component initial, final = 0.309176 0.0246467 Final line search alpha, max atom move = 6.69653e-06 1.65048e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034934 | 0.034934 | 0.034934 | 0.0 | 63.55 Neigh | 0.014497 | 0.014497 | 0.014497 | 0.0 | 26.37 Comm | 0.0020695 | 0.0020695 | 0.0020695 | 0.0 | 3.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.003411 | | | 6.20 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: 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 = 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 : 76512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76512 -455.5153 -455.5153 54.378815 -20.37509 35.196209 148.31532 -455.5153 0 76515 -455.51531 -455.51531 30.672565 19.501219 33.039638 39.476837 -455.51531 0 Loop time of 0.0193851 on 1 procs for 3 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.515302083 -455.515309248 -455.515309248 Force two-norm initial, final = 0.193361 0.0779748 Force max component initial, final = 0.182569 0.0485899 Final line search alpha, max atom move = 1.71808e-06 8.34814e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015163 | 0.015163 | 0.015163 | 0.0 | 78.22 Neigh | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 11.16 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001426 | | | 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: 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 = 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 : 76515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76515 -455.51784 -455.51784 44.138686 33.474685 33.901686 65.039686 -455.51784 0 76516 -455.51784 -455.51784 44.138686 33.474685 33.901686 65.039686 -455.51784 0 Loop time of 0.014993 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 = -455.517841925 -455.517841925 -455.517841925 Force two-norm initial, final = 0.106063 0.106063 Force max component initial, final = 0.0800621 0.0800621 Final line search alpha, max atom move = 9.52935e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012579 | 0.012579 | 0.012579 | 0.0 | 83.90 Neigh | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 4.91 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001203 | | | 8.03 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: 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 : 76516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76516 -455.53047 -455.53047 20.340515 68.364205 4.8982167 -12.240878 -455.53047 0 76541 -455.53068 -455.53068 28.085644 23.138421 27.207958 33.910553 -455.53068 0 Loop time of 0.0510919 on 1 procs for 25 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 = -455.530470412 -455.530678832 -455.530678832 Force two-norm initial, final = 0.0870161 0.0619551 Force max component initial, final = 0.0841545 0.041745 Final line search alpha, max atom move = 3.07167e-06 1.28227e-07 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034904 | 0.034904 | 0.034904 | 0.0 | 68.32 Neigh | 0.010739 | 0.010739 | 0.010739 | 0.0 | 21.02 Comm | 0.0018318 | 0.0018318 | 0.0018318 | 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 | | 0.003582 | | | 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: 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 = 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 : 76541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76541 -455.55212 -455.55212 -32.790978 71.34344 -28.268874 -141.4475 -455.55212 0 76567 -455.55245 -455.55245 7.2354918 4.5345216 13.058099 4.1138552 -455.55245 0 Loop time of 0.0541809 on 1 procs for 26 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 = -455.552117721 -455.5524496 -455.5524496 Force two-norm initial, final = 0.208315 0.0219295 Force max component initial, final = 0.174117 0.0160739 Final line search alpha, max atom move = 1.89858e-05 3.05176e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037716 | 0.037716 | 0.037716 | 0.0 | 69.61 Neigh | 0.010333 | 0.010333 | 0.010333 | 0.0 | 19.07 Comm | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.004099 | | | 7.56 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: 15600 ave 15600 max 15600 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 : 76567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76567 -455.58141 -455.58141 -88.734014 57.44699 -66.336805 -257.31223 -455.58141 0 76581 -455.58197 -455.58197 4.8815096 -6.4562771 6.1658327 14.934973 -455.58197 0 Loop time of 0.0353551 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 = -455.581406384 -455.581971939 -455.581971939 Force two-norm initial, final = 0.348145 0.0391024 Force max component initial, final = 0.316732 0.0183865 Final line search alpha, max atom move = 4.14946e-06 7.62939e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026245 | 0.026245 | 0.026245 | 0.0 | 74.23 Neigh | 0.0052812 | 0.0052812 | 0.0052812 | 0.0 | 14.94 Comm | 0.001189 | 0.001189 | 0.001189 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002603 | | | 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: 15600 ave 15600 max 15600 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 : 76581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76581 -455.61617 -455.61617 -121.43972 41.226448 -92.99408 -312.55152 -455.61617 0 76600 -455.61762 -455.61762 -50.019276 -75.943344 45.105088 -119.21957 -455.61762 0 76605 -455.6177 -455.6177 2.1952569 -30.425192 19.403715 17.607248 -455.6177 0 Loop time of 0.054379 on 1 procs for 24 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 = -455.616170207 -455.617698627 -455.617698627 Force two-norm initial, final = 0.427176 0.0588274 Force max component initial, final = 0.384701 0.0374386 Final line search alpha, max atom move = 2.81139e-06 1.05254e-07 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038645 | 0.038645 | 0.038645 | 0.0 | 71.07 Neigh | 0.009728 | 0.009728 | 0.009728 | 0.0 | 17.89 Comm | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 3.47 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.09 Other | | 0.00405 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76605 -455.65574 -455.65574 -146.90781 11.649277 -99.01451 -353.35818 -455.65574 0 76620 -455.65693 -455.65693 54.179786 72.221159 23.10781 67.210389 -455.65693 0 Loop time of 0.035172 on 1 procs for 15 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 = -455.655743666 -455.656928604 -455.656928604 Force two-norm initial, final = 0.468322 0.134358 Force max component initial, final = 0.434885 0.0888633 Final line search alpha, max atom move = 6.46068e-07 5.74118e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025051 | 0.025051 | 0.025051 | 0.0 | 71.22 Neigh | 0.0063913 | 0.0063913 | 0.0063913 | 0.0 | 18.17 Comm | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.00249 | | | 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: 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 : 76620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76620 -455.69507 -455.69507 -99.203976 114.73846 -107.91226 -304.43813 -455.69507 0 76652 -455.69782 -455.69782 85.72027 133.25773 87.719354 36.18373 -455.69782 0 Loop time of 0.053772 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 = -455.69507215 -455.697817393 -455.697817393 Force two-norm initial, final = 0.447032 0.205036 Force max component initial, final = 0.374626 0.163936 Final line search alpha, max atom move = 2.02826e-07 3.32505e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03834 | 0.03834 | 0.03834 | 0.0 | 71.30 Neigh | 0.0098333 | 0.0098333 | 0.0098333 | 0.0 | 18.29 Comm | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.11 Other | | 0.003716 | | | 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: 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 : 76652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76652 -455.73359 -455.73359 -52.940736 198.13029 -55.560107 -301.39239 -455.73359 0 76697 -455.7353 -455.7353 -14.54228 -11.868688 -25.048261 -6.7098896 -455.7353 0 Loop time of 0.077168 on 1 procs for 45 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.733593005 -455.735299734 -455.735299734 Force two-norm initial, final = 0.460453 0.0400488 Force max component initial, final = 0.370828 0.0308196 Final line search alpha, max atom move = 9.06098e-06 2.79256e-07 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050099 | 0.050099 | 0.050099 | 0.0 | 64.92 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 24.41 Comm | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005339 | | | 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: 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 : 76697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76697 -455.76262 -455.76262 -113.0866 84.002125 -167.6104 -255.65154 -455.76262 0 76700 -455.76269 -455.76269 34.404604 -15.790526 32.694773 86.309567 -455.76269 0 76737 -455.76364 -455.76364 25.516659 24.802886 24.038224 27.708867 -455.76364 0 Loop time of 0.0691159 on 1 procs for 40 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 = -455.762624005 -455.763639993 -455.763639993 Force two-norm initial, final = 0.40157 0.0598124 Force max component initial, final = 0.314538 0.0340942 Final line search alpha, max atom move = 2.85997e-06 9.75083e-08 Iterations, force evaluations = 40 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046653 | 0.046653 | 0.046653 | 0.0 | 67.50 Neigh | 0.015276 | 0.015276 | 0.015276 | 0.0 | 22.10 Comm | 0.0025282 | 0.0025282 | 0.0025282 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.09 Other | | 0.00458 | | | 6.63 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: 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 = 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 : 76737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76737 -455.77698 -455.77698 -15.310379 149.08395 -106.21701 -88.798074 -455.77698 0 76739 -455.77701 -455.77701 83.115432 98.559984 60.49988 90.286432 -455.77701 0 Loop time of 0.015269 on 1 procs for 2 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 = -455.776984938 -455.777007954 -455.777007954 Force two-norm initial, final = 0.252974 0.18418 Force max component initial, final = 0.183406 0.12122 Final line search alpha, max atom move = 3.57338e-07 4.33166e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013629 | 0.013629 | 0.013629 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001229 | | | 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: 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 : 76739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76739 -455.77137 -455.77137 114.5711 237.72192 -39.0428 145.03418 -455.77137 0 76743 -455.77139 -455.77139 3.1154457 10.711409 1.221357 -2.5864293 -455.77139 0 Loop time of 0.017673 on 1 procs for 4 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.771373021 -455.771394132 -455.771394132 Force two-norm initial, final = 0.346793 0.02829 Force max component initial, final = 0.292433 0.0131748 Final line search alpha, max atom move = 1.43392e-05 1.88917e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014877 | 0.014877 | 0.014877 | 0.0 | 84.18 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 4.21 Comm | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001505 | | | 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: 15600 ave 15600 max 15600 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 : 76743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76743 -455.74424 -455.74424 112.28792 153.6225 -60.108088 243.34936 -455.74424 0 76764 -455.74468 -455.74468 -7.6574774 -12.228994 -5.7355672 -5.0078709 -455.74468 0 Loop time of 0.0511181 on 1 procs for 21 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 = -455.744235071 -455.74468162 -455.74468162 Force two-norm initial, final = 0.370874 0.0221932 Force max component initial, final = 0.299376 0.0150441 Final line search alpha, max atom move = 2.32137e-05 3.49228e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035604 | 0.035604 | 0.035604 | 0.0 | 69.65 Neigh | 0.0097618 | 0.0097618 | 0.0097618 | 0.0 | 19.10 Comm | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003962 | | | 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: 15600 ave 15600 max 15600 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 : 76764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76764 -455.69607 -455.69607 170.40523 110.57151 -27.558869 428.20306 -455.69607 0 76784 -455.69779 -455.69779 24.058609 23.955952 23.250113 24.969762 -455.69779 0 Loop time of 0.044811 on 1 procs for 20 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 = -455.696069737 -455.697788056 -455.697788056 Force two-norm initial, final = 0.567388 0.0571632 Force max component initial, final = 0.526829 0.0307149 Final line search alpha, max atom move = 3.42757e-06 1.05277e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02893 | 0.02893 | 0.02893 | 0.0 | 64.56 Neigh | 0.011113 | 0.011113 | 0.011113 | 0.0 | 24.80 Comm | 0.001616 | 0.001616 | 0.001616 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003112 | | | 6.94 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: 15600 ave 15600 max 15600 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 : 76784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76784 -455.6309 -455.6309 251.29234 102.64732 35.246318 615.9834 -455.6309 0 76800 -455.63433 -455.63433 173.91274 119.64264 65.548558 336.54702 -455.63433 0 76829 -455.6348 -455.6348 98.605281 127.60358 76.054802 92.157464 -455.6348 0 Loop time of 0.075763 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 = -455.630897338 -455.634804822 -455.634804822 Force two-norm initial, final = 0.800919 0.216006 Force max component initial, final = 0.757935 0.15706 Final line search alpha, max atom move = 1.29885e-07 2.03997e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049313 | 0.049313 | 0.049313 | 0.0 | 65.09 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 24.68 Comm | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.004859 | | | 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: 15600 ave 15600 max 15600 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 : 76829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76829 -455.55627 -455.55627 350.14385 150.75393 113.75163 785.92598 -455.55627 0 76864 -455.56052 -455.56052 24.392262 29.45502 20.831654 22.890112 -455.56052 0 Loop time of 0.0614259 on 1 procs for 35 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 = -455.556265845 -455.560522353 -455.560522353 Force two-norm initial, final = 1.0208 0.0566883 Force max component initial, final = 0.967153 0.036262 Final line search alpha, max atom move = 2.91855e-06 1.05832e-07 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040109 | 0.040109 | 0.040109 | 0.0 | 65.30 Neigh | 0.015175 | 0.015175 | 0.015175 | 0.0 | 24.70 Comm | 0.0022016 | 0.0022016 | 0.0022016 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.003886 | | | 6.33 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: 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 = 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 : 76864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76864 -455.47514 -455.47514 285.9404 4.1637709 75.032513 778.62492 -455.47514 0 76900 -455.48075 -455.48075 13.0804 9.1619074 0.85145491 29.227838 -455.48075 0 76929 -455.48136 -455.48136 34.280108 47.914243 25.434473 29.491608 -455.48136 0 Loop time of 0.105568 on 1 procs for 65 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 = -455.47514378 -455.481363171 -455.481363171 Force two-norm initial, final = 0.997665 0.0787793 Force max component initial, final = 0.958387 0.0590057 Final line search alpha, max atom move = 1.00062e-06 5.90423e-08 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067003 | 0.067003 | 0.067003 | 0.0 | 63.47 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 26.07 Comm | 0.003948 | 0.003948 | 0.003948 | 0.0 | 3.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.09 Other | | 0.006978 | | | 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: 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 = 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 : 76929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76929 -455.39662 -455.39662 299.98622 6.3642894 92.592632 801.00173 -455.39662 0 76954 -455.40105 -455.40105 23.251477 29.906449 33.886808 5.9611736 -455.40105 0 Loop time of 0.048286 on 1 procs for 25 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 = -455.396623751 -455.401051879 -455.401051879 Force two-norm initial, final = 1.02449 0.0684405 Force max component initial, final = 0.986128 0.0417303 Final line search alpha, max atom move = 1.63328e-06 6.81575e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031075 | 0.031075 | 0.031075 | 0.0 | 64.36 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 25.23 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003178 | | | 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: 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 = 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 : 76954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76954 -455.32036 -455.32036 294.57129 3.2222244 109.31715 771.17451 -455.32036 0 77000 -455.32673 -455.32673 -14.924565 -33.04638 -30.110444 18.38313 -455.32673 0 77022 -455.32739 -455.32739 45.053715 21.485442 47.578288 66.097416 -455.32739 0 Loop time of 0.113745 on 1 procs for 68 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 = -455.320356494 -455.327386388 -455.327386388 Force two-norm initial, final = 0.988712 0.113586 Force max component initial, final = 0.94962 0.0813747 Final line search alpha, max atom move = 6.62254e-07 5.38908e-08 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070023 | 0.070023 | 0.070023 | 0.0 | 61.56 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 28.07 Comm | 0.0043061 | 0.0043061 | 0.0043061 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.08 Other | | 0.007376 | | | 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: 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 = 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 : 77022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77022 -455.25702 -455.25702 313.42335 27.010978 127.6242 785.63489 -455.25702 0 77100 -455.26243 -455.26243 3.0511571 3.2972743 5.0103479 0.84584913 -455.26243 0 77101 -455.26243 -455.26243 3.0511571 3.2972743 5.0103479 0.84584913 -455.26243 0 Loop time of 0.116664 on 1 procs for 79 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 = -455.257019548 -455.262432248 -455.262432248 Force two-norm initial, final = 1.00972 0.0137114 Force max component initial, final = 0.96764 0.00617282 Final line search alpha, max atom move = 6.10352e-05 3.76759e-07 Iterations, force evaluations = 79 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074173 | 0.074173 | 0.074173 | 0.0 | 63.58 Neigh | 0.030461 | 0.030461 | 0.030461 | 0.0 | 26.11 Comm | 0.004317 | 0.004317 | 0.004317 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.09 Other | | 0.007589 | | | 6.50 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: 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 = 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 : 77101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77101 -455.20505 -455.20505 248.991 24.432461 84.232812 638.30773 -455.20505 0 77160 -455.20855 -455.20855 -10.284263 -7.8813847 -5.1270569 -17.844349 -455.20855 0 Loop time of 0.0842931 on 1 procs for 59 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 = -455.205048728 -455.208551866 -455.208551866 Force two-norm initial, final = 0.817988 0.0351545 Force max component initial, final = 0.786395 0.0219805 Final line search alpha, max atom move = 9.27218e-06 2.03807e-07 Iterations, force evaluations = 59 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054338 | 0.054338 | 0.054338 | 0.0 | 64.46 Neigh | 0.0218 | 0.0218 | 0.0218 | 0.0 | 25.86 Comm | 0.0030684 | 0.0030684 | 0.0030684 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.08 Other | | 0.005022 | | | 5.96 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77160 -455.16383 -455.16383 196.57857 9.5313104 65.188342 515.01607 -455.16383 0 77200 -455.16642 -455.16642 -3.2825825 7.5230115 -22.595707 5.2249475 -455.16642 0 77210 -455.1666 -455.1666 22.393073 23.41897 26.022913 17.737335 -455.1666 0 Loop time of 0.0788989 on 1 procs for 50 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 = -455.163825527 -455.166597821 -455.166597821 Force two-norm initial, final = 0.657973 0.0521087 Force max component initial, final = 0.63465 0.0320744 Final line search alpha, max atom move = 3.3808e-06 1.08437e-07 Iterations, force evaluations = 50 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050519 | 0.050519 | 0.050519 | 0.0 | 64.03 Neigh | 0.020391 | 0.020391 | 0.020391 | 0.0 | 25.84 Comm | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.005023 | | | 6.37 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 = 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 : 77210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77210 -455.13366 -455.13366 184.53861 35.916798 83.274357 434.42468 -455.13366 0 77259 -455.13531 -455.13531 13.204497 14.95271 28.198277 -3.5374961 -455.13531 0 Loop time of 0.0788059 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 = -455.133662279 -455.135308071 -455.135308071 Force two-norm initial, final = 0.562406 0.0456682 Force max component initial, final = 0.53543 0.0347612 Final line search alpha, max atom move = 3.32069e-06 1.15431e-07 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051758 | 0.051758 | 0.051758 | 0.0 | 65.68 Neigh | 0.018951 | 0.018951 | 0.018951 | 0.0 | 24.05 Comm | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.09 Other | | 0.005162 | | | 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 = 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 : 77259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77259 -455.11307 -455.11307 129.07308 25.292957 69.161963 292.76431 -455.11307 0 77300 -455.11425 -455.11425 -31.544988 14.099189 -66.986174 -41.747979 -455.11425 0 77335 -455.1147 -455.1147 24.125768 40.664237 3.49502 28.218046 -455.1147 0 Loop time of 0.123895 on 1 procs for 76 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.113070711 -455.114697393 -455.114697393 Force two-norm initial, final = 0.385626 0.062759 Force max component initial, final = 0.360889 0.0501358 Final line search alpha, max atom move = 2.04055e-06 1.02305e-07 Iterations, force evaluations = 76 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080046 | 0.080046 | 0.080046 | 0.0 | 64.61 Neigh | 0.030826 | 0.030826 | 0.030826 | 0.0 | 24.88 Comm | 0.0045092 | 0.0045092 | 0.0045092 | 0.0 | 3.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.09 Other | | 0.008384 | | | 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 = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77335 -455.1027 -455.1027 91.262513 49.876192 26.29159 197.61976 -455.1027 0 77364 -455.1031 -455.1031 35.41398 21.368592 48.295372 36.577976 -455.1031 0 Loop time of 0.055989 on 1 procs for 29 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 = -455.102702183 -455.103101393 -455.103101393 Force two-norm initial, final = 0.258853 0.0816796 Force max component initial, final = 0.243633 0.0595473 Final line search alpha, max atom move = 1.28123e-06 7.62939e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036479 | 0.036479 | 0.036479 | 0.0 | 65.15 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 24.23 Comm | 0.0020974 | 0.0020974 | 0.0020974 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.003796 | | | 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: 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 = 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 : 77364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77364 -455.10045 -455.10045 52.465387 27.64291 53.073225 76.680025 -455.10045 0 77365 -455.10045 -455.10045 52.465387 27.64291 53.073225 76.680025 -455.10045 0 Loop time of 0.0135911 on 1 procs for 1 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 = -455.100447536 -455.100447536 -455.100447536 Force two-norm initial, final = 0.122686 0.122686 Force max component initial, final = 0.0945394 0.0945394 Final line search alpha, max atom move = 8.07007e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01141 | 0.01141 | 0.01141 | 0.0 | 83.95 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 5.20 Comm | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.14 Other | | 0.001051 | | | 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: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77365 -455.10676 -455.10676 19.350887 28.979026 38.951944 -9.87831 -455.10676 0 77384 -455.10682 -455.10682 9.6230904 17.924489 -11.356204 22.300986 -455.10682 0 Loop time of 0.044111 on 1 procs for 19 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 = -455.106755943 -455.106817777 -455.106817777 Force two-norm initial, final = 0.0646493 0.0396261 Force max component initial, final = 0.0480241 0.0274961 Final line search alpha, max atom move = 4.88091e-06 1.34206e-07 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030754 | 0.030754 | 0.030754 | 0.0 | 69.72 Neigh | 0.0085902 | 0.0085902 | 0.0085902 | 0.0 | 19.47 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003172 | | | 7.19 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: 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 = 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 : 77384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77384 -455.12184 -455.12184 -71.347438 15.150609 -43.589205 -185.60372 -455.12184 0 77397 -455.12208 -455.12208 17.548586 9.6587143 25.238583 17.748462 -455.12208 0 Loop time of 0.033143 on 1 procs for 13 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 = -455.121842526 -455.122081639 -455.122081639 Force two-norm initial, final = 0.243234 0.0469451 Force max component initial, final = 0.228832 0.0311153 Final line search alpha, max atom move = 4.90395e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023811 | 0.023811 | 0.023811 | 0.0 | 71.84 Neigh | 0.0056553 | 0.0056553 | 0.0056553 | 0.0 | 17.06 Comm | 0.001178 | 0.001178 | 0.001178 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002468 | | | 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: 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 : 77397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77397 -455.14553 -455.14553 -106.58955 3.5632739 -23.604438 -299.7275 -455.14553 0 77400 -455.14562 -455.14562 62.250034 15.917211 23.86764 146.96525 -455.14562 0 77429 -455.14674 -455.14674 3.5696288 -0.37724033 -7.0636024 18.149729 -455.14674 0 Loop time of 0.0538809 on 1 procs for 32 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 = -455.145525337 -455.146744746 -455.146744746 Force two-norm initial, final = 0.387396 0.0327699 Force max component initial, final = 0.36951 0.0223776 Final line search alpha, max atom move = 6.81877e-06 1.52588e-07 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035877 | 0.035877 | 0.035877 | 0.0 | 66.59 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 23.05 Comm | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 3.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003502 | | | 6.50 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: 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 = 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 : 77429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77429 -455.1793 -455.1793 -161.63 -11.774916 -69.872924 -403.24215 -455.1793 0 77487 -455.18147 -455.18147 5.3796387 -4.0544339 -7.4701907 27.663541 -455.18147 0 Loop time of 0.0821579 on 1 procs for 58 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 = -455.179296554 -455.181472732 -455.181472732 Force two-norm initial, final = 0.524075 0.041926 Force max component initial, final = 0.497067 0.0341038 Final line search alpha, max atom move = 5.55612e-06 1.89485e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058079 | 0.058079 | 0.058079 | 0.0 | 70.69 Neigh | 0.01531 | 0.01531 | 0.01531 | 0.0 | 18.63 Comm | 0.0028861 | 0.0028861 | 0.0028861 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.005808 | | | 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: 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 : 77487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77487 -455.22404 -455.22404 -201.4852 -26.69314 -82.998669 -494.76379 -455.22404 0 77500 -455.22599 -455.22599 146.62531 145.50822 272.16212 22.205601 -455.22599 0 77516 -455.22646 -455.22646 61.021877 49.479308 65.06414 68.522184 -455.22646 0 Loop time of 0.052814 on 1 procs for 29 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 = -455.224037106 -455.22646452 -455.22646452 Force two-norm initial, final = 0.642401 0.136469 Force max component initial, final = 0.609778 0.0844617 Final line search alpha, max atom move = 4.61032e-07 3.89395e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03459 | 0.03459 | 0.03459 | 0.0 | 65.49 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 24.08 Comm | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 3.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003501 | | | 6.63 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: 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 = 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 : 77516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77516 -455.2783 -455.2783 -177.82291 17.961597 -16.894302 -534.53601 -455.2783 0 77534 -455.282 -455.282 41.428121 18.210645 86.532659 19.541059 -455.282 0 Loop time of 0.039856 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 = -455.278297833 -455.282002622 -455.282002622 Force two-norm initial, final = 0.691933 0.12935 Force max component initial, final = 0.658645 0.106602 Final line search alpha, max atom move = 4.50594e-07 4.80345e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02753 | 0.02753 | 0.02753 | 0.0 | 69.07 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 20.46 Comm | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002694 | | | 6.76 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: 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 : 77534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77534 -455.34362 -455.34362 -215.94386 -2.4534013 4.5182908 -649.89648 -455.34362 0 77600 -455.35122 -455.35122 -28.175138 -161.25693 25.021055 51.710466 -455.35122 0 77631 -455.35135 -455.35135 4.6585695 -8.6076981 7.9529037 14.630503 -455.35135 0 Loop time of 0.134665 on 1 procs for 97 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 = -455.343616706 -455.351354959 -455.351354959 Force two-norm initial, final = 0.821997 0.0255879 Force max component initial, final = 0.800606 0.0180276 Final line search alpha, max atom move = 1.52588e-05 2.7508e-07 Iterations, force evaluations = 97 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088786 | 0.088786 | 0.088786 | 0.0 | 65.93 Neigh | 0.031657 | 0.031657 | 0.031657 | 0.0 | 23.51 Comm | 0.0049882 | 0.0049882 | 0.0049882 | 0.0 | 3.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.08 Other | | 0.009096 | | | 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: 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 = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77631 -455.42192 -455.42192 -256.65004 0.18940164 -68.343746 -701.79578 -455.42192 0 77650 -455.42581 -455.42581 19.326648 11.228482 35.686111 11.065353 -455.42581 0 Loop time of 0.0376711 on 1 procs for 19 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 = -455.421917894 -455.425813818 -455.425813818 Force two-norm initial, final = 0.896474 0.0730695 Force max component initial, final = 0.864335 0.0439398 Final line search alpha, max atom move = 1.73633e-06 7.62939e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02671 | 0.02671 | 0.02671 | 0.0 | 70.90 Neigh | 0.0068688 | 0.0068688 | 0.0068688 | 0.0 | 18.23 Comm | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.002665 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77650 -455.49837 -455.49837 -236.54755 26.853117 -30.961258 -705.53452 -455.49837 0 77694 -455.50437 -455.50437 24.325521 60.679624 18.289601 -5.9926615 -455.50437 0 Loop time of 0.0647609 on 1 procs for 44 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 = -455.498367522 -455.504370918 -455.504370918 Force two-norm initial, final = 0.895859 0.095901 Force max component initial, final = 0.868728 0.0746799 Final line search alpha, max atom move = 1.27678e-06 9.535e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043514 | 0.043514 | 0.043514 | 0.0 | 67.19 Neigh | 0.014423 | 0.014423 | 0.014423 | 0.0 | 22.27 Comm | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004424 | | | 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: 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 = 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 : 77694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77694 -455.57732 -455.57732 -235.42431 51.377137 -35.715665 -721.9344 -455.57732 0 77700 -455.57976 -455.57976 286.37629 -90.015947 771.89369 177.25113 -455.57976 0 77704 -455.5802 -455.5802 81.478505 94.307351 62.45742 87.670744 -455.5802 0 Loop time of 0.0299978 on 1 procs for 10 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 = -455.57731766 -455.580198883 -455.580198883 Force two-norm initial, final = 0.917555 0.192974 Force max component initial, final = 0.888709 0.116034 Final line search alpha, max atom move = 2.24488e-07 2.60482e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022883 | 0.022883 | 0.022883 | 0.0 | 76.28 Neigh | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 12.87 Comm | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 3.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.11 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002225 | | | 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: 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 = 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 : 77704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77704 -455.64268 -455.64268 -161.34997 34.892668 26.57418 -545.51675 -455.64268 0 77758 -455.65262 -455.65262 17.446228 42.71201 38.14958 -28.522907 -455.65262 0 Loop time of 0.083952 on 1 procs for 54 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 = -455.642681064 -455.65262248 -455.65262248 Force two-norm initial, final = 0.725979 0.0877247 Force max component initial, final = 0.671386 0.0525452 Final line search alpha, max atom move = 1.45197e-06 7.62939e-08 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051237 | 0.051237 | 0.051237 | 0.0 | 61.03 Neigh | 0.024204 | 0.024204 | 0.024204 | 0.0 | 28.83 Comm | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005128 | | | 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: 15624 ave 15624 max 15624 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 : 77758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77758 -455.7069 -455.7069 -209.65427 -69.075854 30.223992 -590.11096 -455.7069 0 77800 -455.71123 -455.71123 36.578844 67.790944 40.040591 1.9049972 -455.71123 0 77832 -455.71238 -455.71238 29.069395 33.706502 36.744958 16.756725 -455.71238 0 Loop time of 0.112711 on 1 procs for 74 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 = -455.70689659 -455.712384311 -455.712384311 Force two-norm initial, final = 0.759126 0.0694874 Force max component initial, final = 0.726138 0.0452007 Final line search alpha, max atom move = 1.27759e-06 5.7748e-08 Iterations, force evaluations = 74 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067923 | 0.067923 | 0.067923 | 0.0 | 60.26 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 29.46 Comm | 0.0044143 | 0.0044143 | 0.0044143 | 0.0 | 3.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.08 Other | | 0.007064 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 77 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 : 77832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77832 -455.75211 -455.75211 -152.94434 -116.41731 68.876556 -411.29227 -455.75211 0 77856 -455.75337 -455.75337 28.393569 39.135686 33.551524 12.493497 -455.75337 0 Loop time of 0.0408618 on 1 procs for 24 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 = -455.752110765 -455.75337129 -455.75337129 Force two-norm initial, final = 0.545529 0.0711011 Force max component initial, final = 0.506004 0.0481424 Final line search alpha, max atom move = 1.58476e-06 7.62939e-08 Iterations, force evaluations = 24 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030619 | 0.030619 | 0.030619 | 0.0 | 74.93 Neigh | 0.0058529 | 0.0058529 | 0.0058529 | 0.0 | 14.32 Comm | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.003009 | | | 7.36 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 = 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 : 77856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77856 -455.77283 -455.77283 -79.790061 -122.37119 110.03562 -227.03462 -455.77283 0 77868 -455.77341 -455.77341 37.427179 64.365879 16.941815 30.973843 -455.77341 0 Loop time of 0.029089 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 = -455.772833576 -455.773410066 -455.773410066 Force two-norm initial, final = 0.355876 0.0972728 Force max component initial, final = 0.279281 0.0791829 Final line search alpha, max atom move = 1.09272e-06 8.65249e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021703 | 0.021703 | 0.021703 | 0.0 | 74.61 Neigh | 0.0040724 | 0.0040724 | 0.0040724 | 0.0 | 14.00 Comm | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002291 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77868 -455.77217 -455.77217 12.06491 -90.080393 136.09639 -9.821264 -455.77217 0 77873 -455.77222 -455.77222 26.601897 25.813413 32.674406 21.317873 -455.77222 0 Loop time of 0.016644 on 1 procs for 5 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 = -455.772172795 -455.772216007 -455.772216007 Force two-norm initial, final = 0.204891 0.0693764 Force max component initial, final = 0.167403 0.0401833 Final line search alpha, max atom move = 1.89865e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014078 | 0.014078 | 0.014078 | 0.0 | 84.58 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 4.60 Comm | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.0013 | | | 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: 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 : 77873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77873 -455.7525 -455.7525 79.314405 -108.36776 180.88541 165.42556 -455.7525 0 77885 -455.75284 -455.75284 22.379545 26.50642 23.978868 16.653348 -455.75284 0 Loop time of 0.030925 on 1 procs for 12 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 = -455.75250027 -455.75283674 -455.75283674 Force two-norm initial, final = 0.336599 0.0545059 Force max component initial, final = 0.222493 0.0326132 Final line search alpha, max atom move = 2.1487e-06 7.00759e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022318 | 0.022318 | 0.022318 | 0.0 | 72.17 Neigh | 0.0052855 | 0.0052855 | 0.0052855 | 0.0 | 17.09 Comm | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002238 | | | 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 = 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 : 77885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77885 -455.71935 -455.71935 138.92027 -79.022835 185.73725 310.0464 -455.71935 0 77900 -455.72004 -455.72004 -78.875588 -159.58234 20.150052 -97.194472 -455.72004 0 77918 -455.72017 -455.72017 -0.058753207 -24.783786 -8.9521812 33.559707 -455.72017 0 Loop time of 0.0580959 on 1 procs for 33 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 = -455.719349579 -455.720171002 -455.720171002 Force two-norm initial, final = 0.465226 0.0540468 Force max component initial, final = 0.381378 0.0412771 Final line search alpha, max atom move = 2.76557e-06 1.14155e-07 Iterations, force evaluations = 33 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040924 | 0.040924 | 0.040924 | 0.0 | 70.44 Neigh | 0.011007 | 0.011007 | 0.011007 | 0.0 | 18.95 Comm | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 3.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004066 | | | 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: 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 = 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 : 77918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77918 -455.67873 -455.67873 161.3922 -98.540073 152.92705 429.78961 -455.67873 0 77950 -455.68009 -455.68009 13.248292 17.304789 18.432275 4.0078124 -455.68009 0 Loop time of 0.0566931 on 1 procs for 32 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 = -455.67872806 -455.6800851 -455.6800851 Force two-norm initial, final = 0.589398 0.0333718 Force max component initial, final = 0.528718 0.0226761 Final line search alpha, max atom move = 6.03473e-06 1.36844e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035658 | 0.035658 | 0.035658 | 0.0 | 62.90 Neigh | 0.015236 | 0.015236 | 0.015236 | 0.0 | 26.88 Comm | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.003505 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 77950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77950 -455.71801 -455.71801 -158.43761 -47.308003 -28.764259 -399.24056 -455.71801 0 77974 -455.71923 -455.71923 44.502405 2.0654942 43.937437 87.504283 -455.71923 0 Loop time of 0.0444951 on 1 procs for 24 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 = -455.718009383 -455.719230416 -455.719230416 Force two-norm initial, final = 0.511743 0.122666 Force max component initial, final = 0.491188 0.107682 Final line search alpha, max atom move = 7.08515e-07 7.62939e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029894 | 0.029894 | 0.029894 | 0.0 | 67.19 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 23.23 Comm | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.10 Other | | 0.002671 | | | 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 : 77974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77974 -455.67935 -455.67935 223.24021 -53.669037 213.86201 509.52764 -455.67935 0 77993 -455.68077 -455.68077 14.728883 19.149682 16.944593 8.0923728 -455.68077 0 Loop time of 0.037492 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 = -455.679345466 -455.680773645 -455.680773645 Force two-norm initial, final = 0.69875 0.0372163 Force max component initial, final = 0.626787 0.0235666 Final line search alpha, max atom move = 5.63884e-06 1.32888e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025188 | 0.025188 | 0.025188 | 0.0 | 67.18 Neigh | 0.0085318 | 0.0085318 | 0.0085318 | 0.0 | 22.76 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002441 | | | 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: 15600 ave 15600 max 15600 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 : 77993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77993 -455.64216 -455.64216 192.32956 -31.627806 172.38307 436.23341 -455.64216 0 78000 -455.64317 -455.64317 -232.92606 -249.02257 -553.25326 103.49763 -455.64317 0 78011 -455.64365 -455.64365 15.555555 22.217216 22.951793 1.4976559 -455.64365 0 Loop time of 0.0428169 on 1 procs for 18 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 = -455.642164943 -455.643646056 -455.643646056 Force two-norm initial, final = 0.594309 0.0530058 Force max component initial, final = 0.5367 0.0282406 Final line search alpha, max atom move = 4.18759e-06 1.1826e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030939 | 0.030939 | 0.030939 | 0.0 | 72.26 Neigh | 0.0071194 | 0.0071194 | 0.0071194 | 0.0 | 16.63 Comm | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 3.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003259 | | | 7.61 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78011 -455.60963 -455.60963 175.00397 -28.418633 158.46906 394.9615 -455.60963 0 78031 -455.61126 -455.61126 23.472557 48.815188 49.228914 -27.62643 -455.61126 0 Loop time of 0.0560641 on 1 procs for 20 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 = -455.60962604 -455.611258211 -455.611258211 Force two-norm initial, final = 0.54462 0.101906 Force max component initial, final = 0.485981 0.0605812 Final line search alpha, max atom move = 6.29684e-07 3.8147e-08 Iterations, force evaluations = 20 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037836 | 0.037836 | 0.037836 | 0.0 | 67.49 Neigh | 0.012149 | 0.012149 | 0.012149 | 0.0 | 21.67 Comm | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.004043 | | | 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: 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 = 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 : 78031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78031 -455.58467 -455.58467 152.04085 4.2181744 156.30096 295.6034 -455.58467 0 78057 -455.58621 -455.58621 48.25971 42.29174 61.383447 41.103942 -455.58621 0 Loop time of 0.045526 on 1 procs for 26 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 = -455.584670411 -455.586209025 -455.586209025 Force two-norm initial, final = 0.430885 0.110643 Force max component initial, final = 0.363765 0.0755439 Final line search alpha, max atom move = 5.97617e-07 4.51463e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032187 | 0.032187 | 0.032187 | 0.0 | 70.70 Neigh | 0.008481 | 0.008481 | 0.008481 | 0.0 | 18.63 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003208 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78057 -455.56911 -455.56911 140.66 14.7562 134.94055 272.28324 -455.56911 0 78064 -455.56913 -455.56913 71.139997 51.671603 78.481701 83.266685 -455.56913 0 Loop time of 0.0266342 on 1 procs for 7 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 = -455.569107458 -455.569130611 -455.569130611 Force two-norm initial, final = 0.379522 0.166115 Force max component initial, final = 0.335095 0.102464 Final line search alpha, max atom move = 4.1988e-07 4.30225e-08 Iterations, force evaluations = 7 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019604 | 0.019604 | 0.019604 | 0.0 | 73.60 Neigh | 0.0042453 | 0.0042453 | 0.0042453 | 0.0 | 15.94 Comm | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001865 | | | 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: 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 = 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 : 78064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78064 -455.56157 -455.56157 126.00155 43.61588 116.02915 218.35963 -455.56157 0 78092 -455.56157 -455.56157 123.10519 41.018909 113.19323 215.10343 -455.56157 0 Loop time of 0.08357 on 1 procs for 28 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 = -455.561571068 -455.561571452 -455.561571452 Force two-norm initial, final = 0.321645 0.316228 Force max component initial, final = 0.268744 0.264736 Final line search alpha, max atom move = 0.00944336 0.0025 Iterations, force evaluations = 28 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051158 | 0.051158 | 0.051158 | 0.0 | 61.22 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 27.76 Comm | 0.0033469 | 0.0033469 | 0.0033469 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.09 Other | | 0.005789 | | | 6.93 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 = 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 : 78092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78092 -455.56436 -455.56436 138.10975 56.487063 111.55576 246.28642 -455.56436 0 78100 -455.56505 -455.56505 106.99538 43.659044 37.016673 240.31041 -455.56505 0 78107 -455.56539 -455.56539 29.254765 63.727149 64.119531 -40.082384 -455.56539 0 Loop time of 0.03847 on 1 procs for 15 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 = -455.564356769 -455.565385292 -455.565385292 Force two-norm initial, final = 0.351567 0.126601 Force max component initial, final = 0.303115 0.0789261 Final line search alpha, max atom move = 4.83325e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025365 | 0.025365 | 0.025365 | 0.0 | 65.93 Neigh | 0.0090516 | 0.0090516 | 0.0090516 | 0.0 | 23.53 Comm | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 3.62 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002593 | | | 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: 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 : 78107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78107 -455.57786 -455.57786 3.6049469 99.356199 25.897764 -114.43912 -455.57786 0 78115 -455.5781 -455.5781 33.529181 28.088861 38.661748 33.836933 -455.5781 0 Loop time of 0.0257151 on 1 procs for 8 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 = -455.57786035 -455.578097849 -455.578097849 Force two-norm initial, final = 0.196281 0.0786839 Force max component initial, final = 0.140856 0.0475846 Final line search alpha, max atom move = 1.0782e-06 5.13058e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018188 | 0.018188 | 0.018188 | 0.0 | 70.73 Neigh | 0.004811 | 0.004811 | 0.004811 | 0.0 | 18.71 Comm | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001773 | | | 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: 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 : 78115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78115 -455.59939 -455.59939 -30.694054 78.280335 -32.945 -137.4175 -455.59939 0 78128 -455.5996 -455.5996 23.096297 26.157681 25.635749 17.495463 -455.5996 0 Loop time of 0.028563 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 = -455.599386704 -455.599599548 -455.599599548 Force two-norm initial, final = 0.204912 0.0542185 Force max component initial, final = 0.169134 0.0321904 Final line search alpha, max atom move = 2.85386e-06 9.18666e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020367 | 0.020367 | 0.020367 | 0.0 | 71.31 Neigh | 0.0053163 | 0.0053163 | 0.0053163 | 0.0 | 18.61 Comm | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001866 | | | 6.53 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: 15600 ave 15600 max 15600 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 : 78128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78128 -455.62785 -455.62785 -76.244003 81.155317 -73.308787 -236.57854 -455.62785 0 78167 -455.6285 -455.6285 -14.900086 -11.264227 -22.82134 -10.614691 -455.6285 0 Loop time of 0.063844 on 1 procs for 39 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.627847941 -455.628500701 -455.628500701 Force two-norm initial, final = 0.331866 0.0365058 Force max component initial, final = 0.29117 0.0280864 Final line search alpha, max atom move = 7.39371e-06 2.07663e-07 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044466 | 0.044466 | 0.044466 | 0.0 | 69.65 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 20.09 Comm | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.004234 | | | 6.63 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: 15600 ave 15600 max 15600 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 : 78167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78167 -455.66167 -455.66167 -144.19142 39.856147 -143.93342 -328.497 -455.66167 0 78185 -455.66257 -455.66257 15.620743 -3.0455899 24.911995 24.995825 -455.66257 0 Loop time of 0.040844 on 1 procs for 18 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 = -455.661673396 -455.662572284 -455.662572284 Force two-norm initial, final = 0.459122 0.0511479 Force max component initial, final = 0.40428 0.0307661 Final line search alpha, max atom move = 2.47981e-06 7.62939e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029229 | 0.029229 | 0.029229 | 0.0 | 71.56 Neigh | 0.0072248 | 0.0072248 | 0.0072248 | 0.0 | 17.69 Comm | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.00291 | | | 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: 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 = 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 : 78185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78185 -455.69824 -455.69824 -132.62854 41.797492 -112.84949 -326.83362 -455.69824 0 78200 -455.69937 -455.69937 55.704585 81.042845 -18.840464 104.91137 -455.69937 0 78216 -455.69965 -455.69965 54.655181 65.011478 61.796536 37.15753 -455.69965 0 Loop time of 0.0581961 on 1 procs for 31 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 = -455.698243662 -455.699653371 -455.699653371 Force two-norm initial, final = 0.445581 0.122429 Force max component initial, final = 0.402188 0.0799798 Final line search alpha, max atom move = 6.37271e-07 5.09688e-08 Iterations, force evaluations = 31 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043529 | 0.043529 | 0.043529 | 0.0 | 74.80 Neigh | 0.008357 | 0.008357 | 0.008357 | 0.0 | 14.36 Comm | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 3.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.10 Other | | 0.004285 | | | 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: 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 = 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 : 78216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78216 -455.73484 -455.73484 -93.611594 114.05413 -87.303694 -307.58521 -455.73484 0 78244 -455.73642 -455.73642 33.049642 42.482698 24.410439 32.255788 -455.73642 0 Loop time of 0.0534561 on 1 procs for 28 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 = -455.734837043 -455.736422732 -455.736422732 Force two-norm initial, final = 0.439513 0.0773509 Force max component initial, final = 0.378453 0.0522559 Final line search alpha, max atom move = 1.22266e-06 6.38913e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037714 | 0.037714 | 0.037714 | 0.0 | 70.55 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 19.01 Comm | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003681 | | | 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: 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 = 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 : 78244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78244 -455.76758 -455.76758 -92.270389 117.29015 -131.74032 -262.361 -455.76758 0 78267 -455.76833 -455.76833 13.82548 32.076174 -12.227634 21.627898 -455.76833 0 Loop time of 0.047195 on 1 procs for 23 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 = -455.76757673 -455.768327961 -455.768327961 Force two-norm initial, final = 0.400409 0.0664724 Force max component initial, final = 0.322779 0.0394513 Final line search alpha, max atom move = 1.93387e-06 7.62939e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037495 | 0.037495 | 0.037495 | 0.0 | 79.45 Neigh | 0.0044799 | 0.0044799 | 0.0044799 | 0.0 | 9.49 Comm | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003721 | | | 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: 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 : 78267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78267 -455.78969 -455.78969 -61.645452 147.00162 -163.47604 -168.46194 -455.78969 0 78272 -455.78976 -455.78976 30.740881 24.330637 29.299282 38.592724 -455.78976 0 Loop time of 0.0179229 on 1 procs for 5 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 = -455.789694336 -455.789756924 -455.789756924 Force two-norm initial, final = 0.342652 0.0757714 Force max component initial, final = 0.207241 0.0474811 Final line search alpha, max atom move = 1.0404e-06 4.93992e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014633 | 0.014633 | 0.014633 | 0.0 | 81.65 Neigh | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 8.18 Comm | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001251 | | | 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78272 -455.79518 -455.79518 23.611805 169.81951 -98.822651 -0.16144356 -455.79518 0 78284 -455.7954 -455.7954 7.6527343 15.872961 8.6749265 -1.5896846 -455.7954 0 Loop time of 0.0243418 on 1 procs for 12 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.795181041 -455.795403497 -455.795403497 Force two-norm initial, final = 0.246097 0.0384792 Force max component initial, final = 0.208899 0.0195217 Final line search alpha, max atom move = 7.81634e-06 1.52588e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019632 | 0.019632 | 0.019632 | 0.0 | 80.65 Neigh | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 9.31 Comm | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.00172 | | | 7.07 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: 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 : 78284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78284 -455.7808 -455.7808 79.598606 186.06269 -88.990316 141.72344 -455.7808 0 78300 -455.78116 -455.78116 8.9021358 32.317228 -18.553852 12.943032 -455.78116 0 Loop time of 0.039582 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 = -455.780804212 -455.781155126 -455.781155126 Force two-norm initial, final = 0.315536 0.0524069 Force max component initial, final = 0.228882 0.0397505 Final line search alpha, max atom move = 4.13409e-06 1.64332e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029169 | 0.029169 | 0.029169 | 0.0 | 73.69 Neigh | 0.0059729 | 0.0059729 | 0.0059729 | 0.0 | 15.09 Comm | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.003106 | | | 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: 15600 ave 15600 max 15600 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 : 78300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78300 -455.74452 -455.74452 158.40929 201.05841 -76.67621 350.84566 -455.74452 0 78320 -455.74561 -455.74561 15.963709 19.02956 17.235785 11.625782 -455.74561 0 Loop time of 0.0364578 on 1 procs for 20 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.744517275 -455.745610413 -455.745610413 Force two-norm initial, final = 0.52226 0.0379672 Force max component initial, final = 0.431606 0.0234097 Final line search alpha, max atom move = 4.27661e-06 1.00114e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025332 | 0.025332 | 0.025332 | 0.0 | 69.48 Neigh | 0.0075281 | 0.0075281 | 0.0075281 | 0.0 | 20.65 Comm | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002322 | | | 6.37 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 = 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 : 78320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78320 -455.68814 -455.68814 228.12546 157.41791 -2.5160275 529.47449 -455.68814 0 78338 -455.69063 -455.69063 -38.926396 -14.095863 -52.804495 -49.87883 -455.69063 0 Loop time of 0.0424111 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 = -455.688135659 -455.690627742 -455.690627742 Force two-norm initial, final = 0.70531 0.0970743 Force max component initial, final = 0.651413 0.0649854 Final line search alpha, max atom move = 1.17895e-06 7.66149e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028941 | 0.028941 | 0.028941 | 0.0 | 68.24 Neigh | 0.008904 | 0.008904 | 0.008904 | 0.0 | 20.99 Comm | 0.0014906 | 0.0014906 | 0.0014906 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003039 | | | 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 = 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 : 78338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78338 -455.61593 -455.61593 215.79216 72.015367 -40.047874 615.409 -455.61593 0 78377 -455.62108 -455.62108 24.020084 12.111663 21.340542 38.608048 -455.62108 0 Loop time of 0.0689211 on 1 procs for 39 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 = -455.615927854 -455.621083897 -455.621083897 Force two-norm initial, final = 0.804947 0.0600853 Force max component initial, final = 0.757269 0.047496 Final line search alpha, max atom move = 2.82138e-06 1.34005e-07 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043911 | 0.043911 | 0.043911 | 0.0 | 63.71 Neigh | 0.018171 | 0.018171 | 0.018171 | 0.0 | 26.37 Comm | 0.002511 | 0.002511 | 0.002511 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.004271 | | | 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 = 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 : 78377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78377 -455.53705 -455.53705 295.53698 38.360712 59.520331 788.72989 -455.53705 0 78400 -455.5414 -455.5414 63.838677 103.54076 72.84436 15.130911 -455.5414 0 78426 -455.54215 -455.54215 32.847724 39.210519 42.137406 17.195246 -455.54215 0 Loop time of 0.088114 on 1 procs for 49 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.537045376 -455.542148072 -455.542148072 Force two-norm initial, final = 1.005 0.0802978 Force max component initial, final = 0.970683 0.0518721 Final line search alpha, max atom move = 1.00138e-06 5.19439e-08 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058135 | 0.058135 | 0.058135 | 0.0 | 65.98 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 23.36 Comm | 0.0031366 | 0.0031366 | 0.0031366 | 0.0 | 3.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.11 Other | | 0.006146 | | | 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: 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 = 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 : 78426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78426 -455.45302 -455.45302 311.75886 18.330474 98.78037 818.16574 -455.45302 0 78500 -455.4597 -455.4597 12.374605 18.904851 44.331193 -26.112229 -455.4597 0 78507 -455.45972 -455.45972 2.0426293 -6.4641295 6.1215627 6.4704547 -455.45972 0 Loop time of 0.131893 on 1 procs for 81 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 = -455.453015439 -455.459720117 -455.459720117 Force two-norm initial, final = 1.05514 0.0243111 Force max component initial, final = 1.0071 0.00796253 Final line search alpha, max atom move = 1.52588e-05 1.21499e-07 Iterations, force evaluations = 81 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083811 | 0.083811 | 0.083811 | 0.0 | 63.54 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 25.88 Comm | 0.0050859 | 0.0050859 | 0.0050859 | 0.0 | 3.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.08 Other | | 0.008736 | | | 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: 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 = 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 : 78507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78507 -455.37249 -455.37249 281.49749 -43.159108 75.737383 811.9142 -455.37249 0 78577 -455.37826 -455.37826 9.2569636 -0.01347388 7.9057479 19.878617 -455.37826 0 Loop time of 0.0903859 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 = -455.372487166 -455.378259187 -455.378259187 Force two-norm initial, final = 1.04029 0.0340617 Force max component initial, final = 0.999647 0.024468 Final line search alpha, max atom move = 6.67485e-06 1.6332e-07 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059786 | 0.059786 | 0.059786 | 0.0 | 66.15 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 23.86 Comm | 0.0032291 | 0.0032291 | 0.0032291 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.10 Other | | 0.005708 | | | 6.31 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 = 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 : 78577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78577 -455.29786 -455.29786 290.88613 -16.606661 85.811256 803.45378 -455.29786 0 78600 -455.30243 -455.30243 -110.55573 -116.25792 -113.82401 -101.58525 -455.30243 0 78638 -455.30306 -455.30306 29.324989 23.193905 27.551686 37.229375 -455.30306 0 Loop time of 0.0950401 on 1 procs for 61 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 = -455.297864897 -455.303063941 -455.303063941 Force two-norm initial, final = 1.02427 0.0653991 Force max component initial, final = 0.989459 0.0458357 Final line search alpha, max atom move = 2.45227e-06 1.12402e-07 Iterations, force evaluations = 61 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058038 | 0.058038 | 0.058038 | 0.0 | 61.07 Neigh | 0.027193 | 0.027193 | 0.027193 | 0.0 | 28.61 Comm | 0.0040839 | 0.0040839 | 0.0040839 | 0.0 | 4.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.005627 | | | 5.92 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: 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 = 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 : 78638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78638 -455.23316 -455.23316 305.75932 36.745291 109.06207 771.47059 -455.23316 0 78700 -455.23834 -455.23834 34.233998 38.795013 -3.6475303 67.55451 -455.23834 0 78701 -455.23834 -455.23834 34.233998 38.795013 -3.6475303 67.55451 -455.23834 0 Loop time of 0.106189 on 1 procs for 63 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 = -455.233158433 -455.238344566 -455.238344566 Force two-norm initial, final = 0.988491 0.0974625 Force max component initial, final = 0.950293 0.0831995 Final line search alpha, max atom move = 9.17e-07 7.62939e-08 Iterations, force evaluations = 63 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064921 | 0.064921 | 0.064921 | 0.0 | 61.14 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 28.74 Comm | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 3.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.07 Other | | 0.006575 | | | 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 = 66 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 : 78701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78701 -455.18203 -455.18203 283.53458 64.684783 74.107694 711.81126 -455.18203 0 78719 -455.18476 -455.18476 22.536983 12.38458 50.435156 4.7912132 -455.18476 0 Loop time of 0.041796 on 1 procs for 18 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 = -455.182032962 -455.184760668 -455.184760668 Force two-norm initial, final = 0.906727 0.0735087 Force max component initial, final = 0.877026 0.0621645 Final line search alpha, max atom move = 1.22988e-06 7.64549e-08 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026491 | 0.026491 | 0.026491 | 0.0 | 63.38 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 26.43 Comm | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002698 | | | 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: 15600 ave 15600 max 15600 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 : 78719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78719 -455.14031 -455.14031 232.55867 32.070472 118.60563 546.9999 -455.14031 0 78775 -455.14451 -455.14451 -14.20282 -10.914788 -26.017401 -5.67627 -455.14451 0 Loop time of 0.0881929 on 1 procs for 56 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 = -455.140310361 -455.144512175 -455.144512175 Force two-norm initial, final = 0.711883 0.0552922 Force max component initial, final = 0.674116 0.0320693 Final line search alpha, max atom move = 2.62508e-06 8.41844e-08 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055248 | 0.055248 | 0.055248 | 0.0 | 62.64 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 27.41 Comm | 0.003288 | 0.003288 | 0.003288 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.06 Other | | 0.005431 | | | 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: 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 : 78775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78775 -455.11304 -455.11304 145.34734 2.3272535 27.019301 406.69547 -455.11304 0 78800 -455.11447 -455.11447 -6.9281714 -0.55988835 10.172878 -30.397504 -455.11447 0 78816 -455.11486 -455.11486 -52.472961 -20.495541 -82.552547 -54.370794 -455.11486 0 Loop time of 0.0684009 on 1 procs for 41 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 = -455.113041365 -455.114857812 -455.114857812 Force two-norm initial, final = 0.515083 0.127682 Force max component initial, final = 0.501322 0.101776 Final line search alpha, max atom move = 6.61298e-07 6.73045e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049785 | 0.049785 | 0.049785 | 0.0 | 72.78 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 16.29 Comm | 0.0022385 | 0.0022385 | 0.0022385 | 0.0 | 3.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.08 Other | | 0.005157 | | | 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: 15600 ave 15600 max 15600 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 : 78816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78816 -455.09399 -455.09399 58.886178 -11.321747 -46.596648 234.57693 -455.09399 0 78890 -455.09566 -455.09566 6.2060535 7.0940976 5.3223344 6.2017284 -455.09566 0 Loop time of 0.101764 on 1 procs for 74 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 = -455.093993313 -455.095658408 -455.095658408 Force two-norm initial, final = 0.312052 0.0150071 Force max component initial, final = 0.289206 0.00874693 Final line search alpha, max atom move = 3.05176e-05 2.66935e-07 Iterations, force evaluations = 74 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070071 | 0.070071 | 0.070071 | 0.0 | 68.86 Neigh | 0.021255 | 0.021255 | 0.021255 | 0.0 | 20.89 Comm | 0.0035501 | 0.0035501 | 0.0035501 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.09 Other | | 0.006801 | | | 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: 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 = 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 : 78890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78890 -455.08469 -455.08469 68.907619 15.535904 24.903221 166.28373 -455.08469 0 78900 -455.08484 -455.08484 0.68033748 5.8827829 3.7437559 -7.5855264 -455.08484 0 78915 -455.08488 -455.08488 7.3159702 -3.573307 11.572288 13.948929 -455.08488 0 Loop time of 0.045073 on 1 procs for 25 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 = -455.084694853 -455.084882011 -455.084882011 Force two-norm initial, final = 0.21366 0.024563 Force max component initial, final = 0.205025 0.0171982 Final line search alpha, max atom move = 1.77447e-05 3.05176e-07 Iterations, force evaluations = 25 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029794 | 0.029794 | 0.029794 | 0.0 | 66.10 Neigh | 0.010526 | 0.010526 | 0.010526 | 0.0 | 23.35 Comm | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 3.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003006 | | | 6.67 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: 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 : 78915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78915 -455.08268 -455.08268 21.399139 1.6851139 14.382681 48.129621 -455.08268 0 78916 -455.08268 -455.08268 21.399139 1.6851139 14.382681 48.129621 -455.08268 0 Loop time of 0.0127401 on 1 procs for 1 steps with 116 atoms 125.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.082676146 -455.082676146 -455.082676146 Force two-norm initial, final = 0.0630703 0.0630703 Force max component initial, final = 0.0593465 0.0593465 Final line search alpha, max atom move = 2.57114e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010678 | 0.010678 | 0.010678 | 0.0 | 83.81 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 5.72 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.11 Other | | 0.0009594 | | | 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: 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 : 78916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78916 -455.08893 -455.08893 -13.017789 3.0655084 0.54487659 -42.663752 -455.08893 0 78923 -455.08895 -455.08895 2.3348422 -18.313341 5.7750444 19.542823 -455.08895 0 Loop time of 0.02596 on 1 procs for 7 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 = -455.088929411 -455.08895312 -455.08895312 Force two-norm initial, final = 0.0564379 0.034306 Force max component initial, final = 0.0526068 0.0240982 Final line search alpha, max atom move = 6.12201e-06 1.4753e-07 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019812 | 0.019812 | 0.019812 | 0.0 | 76.32 Neigh | 0.0032113 | 0.0032113 | 0.0032113 | 0.0 | 12.37 Comm | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.002086 | | | 8.04 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: 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 = 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 : 78923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78923 -455.1035 -455.1035 -78.019687 -19.976644 -24.319494 -189.76292 -455.1035 0 78958 -455.10383 -455.10383 -26.510934 -28.215771 -27.864725 -23.452307 -455.10383 0 Loop time of 0.0594141 on 1 procs for 35 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 = -455.10349652 -455.103831816 -455.103831816 Force two-norm initial, final = 0.245234 0.0575482 Force max component initial, final = 0.233984 0.0347878 Final line search alpha, max atom move = 3.46043e-06 1.20381e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037864 | 0.037864 | 0.037864 | 0.0 | 63.73 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 25.90 Comm | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.003819 | | | 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: 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 = 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 : 78958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78958 -455.127 -455.127 -151.57114 -34.029976 -74.271229 -346.41222 -455.127 0 79000 -455.12774 -455.12774 7.5085614 11.279632 -5.2488887 16.494941 -455.12774 0 79001 -455.12774 -455.12774 7.5085614 11.279632 -5.2488887 16.494941 -455.12774 0 Loop time of 0.11137 on 1 procs for 43 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 = -455.127001868 -455.127744237 -455.127744237 Force two-norm initial, final = 0.447795 0.0327289 Force max component initial, final = 0.427111 0.0203396 Final line search alpha, max atom move = 7.50202e-06 1.52588e-07 Iterations, force evaluations = 43 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073366 | 0.073366 | 0.073366 | 0.0 | 65.88 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 23.14 Comm | 0.0043185 | 0.0043185 | 0.0043185 | 0.0 | 3.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.09 Other | | 0.007797 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 79001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79001 -455.15965 -455.15965 -161.00753 -3.7236903 -67.534912 -411.76398 -455.15965 0 79040 -455.16168 -455.16168 5.3910176 20.889719 1.9024037 -6.6190699 -455.16168 0 Loop time of 0.0694339 on 1 procs for 39 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 = -455.159654411 -455.161678377 -455.161678377 Force two-norm initial, final = 0.533445 0.0317846 Force max component initial, final = 0.507619 0.0257462 Final line search alpha, max atom move = 1.18533e-05 3.05176e-07 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045378 | 0.045378 | 0.045378 | 0.0 | 65.35 Neigh | 0.016632 | 0.016632 | 0.016632 | 0.0 | 23.95 Comm | 0.0027156 | 0.0027156 | 0.0027156 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.11 Other | | 0.00463 | | | 6.67 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: 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 = 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 : 79040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79040 -455.20356 -455.20356 -204.38918 -5.3048459 -71.313309 -536.54938 -455.20356 0 79081 -455.20646 -455.20646 36.32782 38.397033 36.660422 33.926007 -455.20646 0 Loop time of 0.0674958 on 1 procs for 41 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 = -455.203562573 -455.20646325 -455.20646325 Force two-norm initial, final = 0.687364 0.0878571 Force max component initial, final = 0.66134 0.0473102 Final line search alpha, max atom move = 8.09443e-07 3.82949e-08 Iterations, force evaluations = 41 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047125 | 0.047125 | 0.047125 | 0.0 | 69.82 Neigh | 0.013261 | 0.013261 | 0.013261 | 0.0 | 19.65 Comm | 0.0023994 | 0.0023994 | 0.0023994 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.004653 | | | 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: 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 = 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 : 79081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79081 -455.2588 -455.2588 -210.83295 1.6285285 -46.227443 -587.89992 -455.2588 0 79100 -455.26202 -455.26202 -30.184665 -13.451449 -38.199042 -38.903503 -455.26202 0 79111 -455.2626 -455.2626 30.711674 44.086177 38.709582 9.339264 -455.2626 0 Loop time of 0.055073 on 1 procs for 30 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 = -455.258799261 -455.262601613 -455.262601613 Force two-norm initial, final = 0.751229 0.0842955 Force max component initial, final = 0.724465 0.054307 Final line search alpha, max atom move = 1.11774e-06 6.07009e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037161 | 0.037161 | 0.037161 | 0.0 | 67.48 Neigh | 0.012235 | 0.012235 | 0.012235 | 0.0 | 22.22 Comm | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003629 | | | 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: 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 = 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 : 79111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79111 -455.32413 -455.32413 -233.7377 17.409354 -45.217839 -673.40461 -455.32413 0 79200 -455.33219 -455.33219 -7.6548127 16.851999 6.0300304 -45.846468 -455.33219 0 79232 -455.33239 -455.33239 -3.417725 -5.2317145 -3.7330834 -1.288377 -455.33239 0 Loop time of 0.166348 on 1 procs for 121 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 = -455.324129479 -455.33239091 -455.33239091 Force two-norm initial, final = 0.863818 0.0136594 Force max component initial, final = 0.829641 0.00644246 Final line search alpha, max atom move = 6.10352e-05 3.93216e-07 Iterations, force evaluations = 121 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10932 | 0.10932 | 0.10932 | 0.0 | 65.72 Neigh | 0.039644 | 0.039644 | 0.039644 | 0.0 | 23.83 Comm | 0.0062294 | 0.0062294 | 0.0062294 | 0.0 | 3.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.09 Other | | 0.01097 | | | 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: 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 = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79232 -455.40414 -455.40414 -275.76393 -2.3799565 -83.642901 -741.26892 -455.40414 0 79250 -455.40829 -455.40829 32.04127 53.648019 42.08754 0.38825203 -455.40829 0 Loop time of 0.036761 on 1 procs for 18 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 = -455.404142001 -455.408288028 -455.408288028 Force two-norm initial, final = 0.94689 0.101939 Force max component initial, final = 0.913011 0.0660444 Final line search alpha, max atom move = 1.15519e-06 7.62939e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025321 | 0.025321 | 0.025321 | 0.0 | 68.88 Neigh | 0.0075169 | 0.0075169 | 0.0075169 | 0.0 | 20.45 Comm | 0.00137 | 0.00137 | 0.00137 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002518 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79250 -455.48274 -455.48274 -236.48116 63.042341 -27.866369 -744.61945 -455.48274 0 79300 -455.4898 -455.4898 -99.434224 -134.45393 -156.52396 -7.3247798 -455.4898 0 79336 -455.49068 -455.49068 37.883895 52.69345 -14.392992 75.351228 -455.49068 0 Loop time of 0.112693 on 1 procs for 86 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 = -455.482735286 -455.490682899 -455.490682899 Force two-norm initial, final = 0.946976 0.122458 Force max component initial, final = 0.916892 0.0928213 Final line search alpha, max atom move = 8.21944e-07 7.62939e-08 Iterations, force evaluations = 86 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075232 | 0.075232 | 0.075232 | 0.0 | 66.76 Neigh | 0.025827 | 0.025827 | 0.025827 | 0.0 | 22.92 Comm | 0.0041385 | 0.0041385 | 0.0041385 | 0.0 | 3.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.09 Other | | 0.007374 | | | 6.54 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: 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 = 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 : 79336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79336 -455.56504 -455.56504 -232.9485 35.7607 -69.871656 -664.73456 -455.56504 0 79400 -455.57163 -455.57163 35.673859 99.23773 -90.293018 98.076865 -455.57163 0 79409 -455.57169 -455.57169 31.677816 12.278518 27.460176 55.294755 -455.57169 0 Loop time of 0.102188 on 1 procs for 73 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 = -455.565040396 -455.571690264 -455.571690264 Force two-norm initial, final = 0.865604 0.0827363 Force max component initial, final = 0.818322 0.0680928 Final line search alpha, max atom move = 1.58789e-06 1.08124e-07 Iterations, force evaluations = 73 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063556 | 0.063556 | 0.063556 | 0.0 | 62.19 Neigh | 0.028387 | 0.028387 | 0.028387 | 0.0 | 27.78 Comm | 0.0039608 | 0.0039608 | 0.0039608 | 0.0 | 3.88 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.08 Other | | 0.006183 | | | 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: 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 = 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 : 79409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79409 -455.64137 -455.64137 -237.22254 -56.273605 -8.2582899 -647.13572 -455.64137 0 79444 -455.64637 -455.64637 9.8006185 31.063992 14.599547 -16.261684 -455.64637 0 Loop time of 0.0576179 on 1 procs for 35 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 = -455.641374986 -455.646369384 -455.646369384 Force two-norm initial, final = 0.835951 0.0641697 Force max component initial, final = 0.796473 0.0382183 Final line search alpha, max atom move = 1.99627e-06 7.62939e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037588 | 0.037588 | 0.037588 | 0.0 | 65.24 Neigh | 0.013974 | 0.013974 | 0.013974 | 0.0 | 24.25 Comm | 0.002131 | 0.002131 | 0.002131 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.00388 | | | 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 = 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 : 79444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79444 -455.7051 -455.7051 -238.24007 -93.570979 5.7425439 -626.89176 -455.7051 0 79500 -455.71108 -455.71108 -23.705885 -11.496292 -5.6034923 -54.017871 -455.71108 0 79513 -455.7124 -455.7124 37.655163 41.848182 38.865593 32.251715 -455.7124 0 Loop time of 0.105283 on 1 procs for 69 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 = -455.70510064 -455.71239632 -455.71239632 Force two-norm initial, final = 0.812752 0.0907033 Force max component initial, final = 0.771405 0.051475 Final line search alpha, max atom move = 1.07253e-06 5.52085e-08 Iterations, force evaluations = 69 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06618 | 0.06618 | 0.06618 | 0.0 | 62.86 Neigh | 0.02778 | 0.02778 | 0.02778 | 0.0 | 26.39 Comm | 0.0040467 | 0.0040467 | 0.0040467 | 0.0 | 3.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.10 Other | | 0.007144 | | | 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 = 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 : 79513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79513 -455.75838 -455.75838 -173.27988 -128.46144 69.894395 -461.27259 -455.75838 0 79526 -455.76026 -455.76026 33.207253 80.960118 6.1198254 12.541817 -455.76026 0 Loop time of 0.0323629 on 1 procs for 13 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 = -455.75838023 -455.760259262 -455.760259262 Force two-norm initial, final = 0.620276 0.115438 Force max component initial, final = 0.567482 0.0995937 Final line search alpha, max atom move = 7.66052e-07 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023608 | 0.023608 | 0.023608 | 0.0 | 72.95 Neigh | 0.0051491 | 0.0051491 | 0.0051491 | 0.0 | 15.91 Comm | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.12 Other | | 0.002435 | | | 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: 15624 ave 15624 max 15624 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79526 -455.78619 -455.78619 -107.05816 -105.55692 79.074002 -294.69158 -455.78619 0 79555 -455.78833 -455.78833 27.146703 35.698148 32.311921 13.430038 -455.78833 0 Loop time of 0.0499341 on 1 procs for 29 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 = -455.78619142 -455.78833287 -455.78833287 Force two-norm initial, final = 0.421961 0.0679569 Force max component initial, final = 0.362494 0.0439087 Final line search alpha, max atom move = 2.42589e-06 1.06518e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030915 | 0.030915 | 0.030915 | 0.0 | 61.91 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 27.84 Comm | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003087 | | | 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: 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 : 79555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79555 -455.7942 -455.7942 -30.132203 -146.68507 152.97206 -96.683599 -455.7942 0 79568 -455.79446 -455.79446 5.9005929 18.103742 -6.1401439 5.7381808 -455.79446 0 Loop time of 0.0296249 on 1 procs for 13 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 = -455.794201952 -455.794457622 -455.794457622 Force two-norm initial, final = 0.288487 0.04325 Force max component initial, final = 0.18815 0.022271 Final line search alpha, max atom move = 3.42571e-06 7.62939e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023494 | 0.023494 | 0.023494 | 0.0 | 79.30 Neigh | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 9.59 Comm | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002302 | | | 7.77 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: 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 : 79568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79568 -455.78096 -455.78096 35.127567 -137.39429 149.35758 93.419414 -455.78096 0 79582 -455.78126 -455.78126 -14.028518 -10.671426 -15.003259 -16.410871 -455.78126 0 Loop time of 0.0323899 on 1 procs for 14 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 = -455.780957469 -455.781255888 -455.781255888 Force two-norm initial, final = 0.281057 0.0371776 Force max component initial, final = 0.183699 0.0201833 Final line search alpha, max atom move = 5.0463e-06 1.01851e-07 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025066 | 0.025066 | 0.025066 | 0.0 | 77.39 Neigh | 0.0036552 | 0.0036552 | 0.0036552 | 0.0 | 11.28 Comm | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.00258 | | | 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: 15600 ave 15600 max 15600 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 : 79582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79582 -455.75298 -455.75298 88.738978 -126.74582 158.06936 234.89339 -455.75298 0 79599 -455.75363 -455.75363 42.771303 27.307432 60.70444 40.302038 -455.75363 0 Loop time of 0.0334699 on 1 procs for 17 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 = -455.752981842 -455.753628304 -455.753628304 Force two-norm initial, final = 0.391537 0.0977801 Force max component initial, final = 0.288912 0.0746587 Final line search alpha, max atom move = 9.72173e-07 7.25812e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022746 | 0.022746 | 0.022746 | 0.0 | 67.96 Neigh | 0.0072799 | 0.0072799 | 0.0072799 | 0.0 | 21.75 Comm | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002215 | | | 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 = 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 : 79599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79599 -455.71628 -455.71628 199.44843 -51.094782 239.5725 409.86758 -455.71628 0 79600 -455.71631 -455.71631 -171.86323 -352.96946 -134.90284 -27.717384 -455.71631 0 79620 -455.71759 -455.71759 21.450518 10.104385 37.465267 16.781902 -455.71759 0 Loop time of 0.0475769 on 1 procs for 21 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 = -455.716275024 -455.717591443 -455.717591443 Force two-norm initial, final = 0.602318 0.0592748 Force max component initial, final = 0.504141 0.0460834 Final line search alpha, max atom move = 3.31113e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034567 | 0.034567 | 0.034567 | 0.0 | 72.66 Neigh | 0.0075119 | 0.0075119 | 0.0075119 | 0.0 | 15.79 Comm | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 3.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.11 Other | | 0.003856 | | | 8.10 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: 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 : 79620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79620 -455.75323 -455.75323 -142.85273 -50.215069 -18.191433 -360.15169 -455.75323 0 79636 -455.75394 -455.75394 32.047258 35.482528 29.996923 30.662322 -455.75394 0 Loop time of 0.0334101 on 1 procs for 16 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 = -455.753231083 -455.753940924 -455.753940924 Force two-norm initial, final = 0.459874 0.0761126 Force max component initial, final = 0.443041 0.043642 Final line search alpha, max atom move = 1.29316e-06 5.64359e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023452 | 0.023452 | 0.023452 | 0.0 | 70.19 Neigh | 0.0065889 | 0.0065889 | 0.0065889 | 0.0 | 19.72 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002175 | | | 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: 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 : 79636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79636 -455.71786 -455.71786 209.93349 -19.360534 217.43947 431.72154 -455.71786 0 79655 -455.71856 -455.71856 9.7617779 13.947742 12.930956 2.4066357 -455.71856 0 Loop time of 0.0426011 on 1 procs for 19 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 = -455.71786228 -455.718563726 -455.718563726 Force two-norm initial, final = 0.603686 0.0290702 Force max component initial, final = 0.531023 0.0171622 Final line search alpha, max atom move = 8.69702e-06 1.4926e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026404 | 0.026404 | 0.026404 | 0.0 | 61.98 Neigh | 0.011977 | 0.011977 | 0.011977 | 0.0 | 28.11 Comm | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Other | | 0.002653 | | | 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: 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 = 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 : 79655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79655 -455.68226 -455.68226 190.7081 -38.724181 189.43922 421.40927 -455.68226 0 79671 -455.68369 -455.68369 65.803683 35.617809 139.62112 22.172117 -455.68369 0 Loop time of 0.0454249 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 = -455.682256966 -455.683688085 -455.683688085 Force two-norm initial, final = 0.586071 0.183447 Force max component initial, final = 0.518405 0.171785 Final line search alpha, max atom move = 1.77169e-07 3.0435e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031214 | 0.031214 | 0.031214 | 0.0 | 68.72 Neigh | 0.0091405 | 0.0091405 | 0.0091405 | 0.0 | 20.12 Comm | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003443 | | | 7.58 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: 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 : 79671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79671 -455.65131 -455.65131 229.26443 -16.508552 294.50992 409.79192 -455.65131 0 79698 -455.6531 -455.6531 20.844781 31.208753 26.526917 4.7986733 -455.6531 0 Loop time of 0.0514221 on 1 procs for 27 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 = -455.651311493 -455.65309676 -455.65309676 Force two-norm initial, final = 0.637798 0.0638198 Force max component initial, final = 0.504157 0.0384091 Final line search alpha, max atom move = 2.2122e-06 8.49688e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032996 | 0.032996 | 0.032996 | 0.0 | 64.17 Neigh | 0.013074 | 0.013074 | 0.013074 | 0.0 | 25.42 Comm | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003434 | | | 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 = 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 : 79698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79698 -455.62822 -455.62822 153.03441 -11.347694 148.03531 322.41561 -455.62822 0 79700 -455.62827 -455.62827 -34.346706 -30.793102 -18.135282 -54.111733 -455.62827 0 79739 -455.62946 -455.62946 18.714872 26.431995 15.233509 14.479112 -455.62946 0 Loop time of 0.0681801 on 1 procs for 41 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 = -455.628223346 -455.62945845 -455.62945845 Force two-norm initial, final = 0.444165 0.0436853 Force max component initial, final = 0.396717 0.0325305 Final line search alpha, max atom move = 5.38816e-06 1.7528e-07 Iterations, force evaluations = 41 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04274 | 0.04274 | 0.04274 | 0.0 | 62.69 Neigh | 0.018514 | 0.018514 | 0.018514 | 0.0 | 27.15 Comm | 0.0025709 | 0.0025709 | 0.0025709 | 0.0 | 3.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004287 | | | 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: 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 = 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 : 79739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79739 -455.61344 -455.61344 113.45819 0.0018973148 97.796405 242.57628 -455.61344 0 79756 -455.61371 -455.61371 57.742746 35.414873 74.819178 62.994188 -455.61371 0 Loop time of 0.0428622 on 1 procs for 17 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 = -455.613436555 -455.61371309 -455.61371309 Force two-norm initial, final = 0.326466 0.128975 Force max component initial, final = 0.298507 0.0920771 Final line search alpha, max atom move = 6.56315e-07 6.04316e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029012 | 0.029012 | 0.029012 | 0.0 | 67.69 Neigh | 0.0090208 | 0.0090208 | 0.0090208 | 0.0 | 21.05 Comm | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.003227 | | | 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: 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 = 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 : 79756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79756 -455.60707 -455.60707 113.05115 29.246055 115.33763 194.56977 -455.60707 0 79758 -455.60707 -455.60707 4.6083373 -66.820982 7.7348793 72.911115 -455.60707 0 Loop time of 0.0214632 on 1 procs for 2 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 = -455.607071515 -455.607072761 -455.607072761 Force two-norm initial, final = 0.283553 0.12858 Force max component initial, final = 0.239441 0.0897284 Final line search alpha, max atom move = 4.25138e-07 3.8147e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017176 | 0.017176 | 0.017176 | 0.0 | 80.03 Neigh | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 8.37 Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001803 | | | 8.40 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: 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 : 79758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79758 -455.61018 -455.61018 19.062597 -50.279476 3.9195342 103.54773 -455.61018 0 79759 -455.61018 -455.61018 19.062597 -50.279476 3.9195342 103.54773 -455.61018 0 Loop time of 0.0157549 on 1 procs for 1 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 = -455.6101787 -455.6101787 -455.6101787 Force two-norm initial, final = 0.147052 0.147052 Force max component initial, final = 0.127436 0.127436 Final line search alpha, max atom move = 2.99342e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013274 | 0.013274 | 0.013274 | 0.0 | 84.25 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 4.63 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001281 | | | 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: 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 : 79759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79759 -455.62275 -455.62275 -8.219377 -13.181068 -43.558623 32.081561 -455.62275 0 79761 -455.62275 -455.62275 29.708678 31.647016 19.196354 38.282663 -455.62275 0 Loop time of 0.018223 on 1 procs for 2 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 = -455.622746424 -455.622750369 -455.622750369 Force two-norm initial, final = 0.0713496 0.0684653 Force max component initial, final = 0.0536076 0.047112 Final line search alpha, max atom move = 1.89061e-06 8.90704e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013924 | 0.013924 | 0.013924 | 0.0 | 76.41 Neigh | 0.0021973 | 0.0021973 | 0.0021973 | 0.0 | 12.06 Comm | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001459 | | | 8.01 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: 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 = 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 : 79761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79761 -455.64343 -455.64343 -37.092656 82.142087 -66.014142 -127.40591 -455.64343 0 79773 -455.6437 -455.6437 49.907233 82.513864 68.148822 -0.94098714 -455.6437 0 Loop time of 0.0309279 on 1 procs for 12 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 = -455.643429733 -455.643695576 -455.643695576 Force two-norm initial, final = 0.213396 0.132675 Force max component initial, final = 0.156795 0.101533 Final line search alpha, max atom move = 6.74547e-07 6.8489e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022103 | 0.022103 | 0.022103 | 0.0 | 71.47 Neigh | 0.0056424 | 0.0056424 | 0.0056424 | 0.0 | 18.24 Comm | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.00208 | | | 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: 15600 ave 15600 max 15600 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 : 79773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79773 -455.67073 -455.67073 -52.781938 136.97172 -48.501306 -246.81623 -455.67073 0 79788 -455.67134 -455.67134 12.172542 3.7925107 5.6594655 27.065649 -455.67134 0 Loop time of 0.0383382 on 1 procs for 15 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 = -455.670729687 -455.671343485 -455.671343485 Force two-norm initial, final = 0.365423 0.0465764 Force max component initial, final = 0.303732 0.0333135 Final line search alpha, max atom move = 3.72575e-06 1.24118e-07 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027198 | 0.027198 | 0.027198 | 0.0 | 70.94 Neigh | 0.0069773 | 0.0069773 | 0.0069773 | 0.0 | 18.20 Comm | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002733 | | | 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: 15600 ave 15600 max 15600 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 : 79788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79788 -455.70241 -455.70241 -119.36492 53.352557 -134.4735 -276.97381 -455.70241 0 79800 -455.70357 -455.70357 -103.42947 -93.882242 -47.157975 -169.24818 -455.70357 0 79804 -455.70361 -455.70361 36.855004 49.88881 2.988539 57.687664 -455.70361 0 Loop time of 0.0330632 on 1 procs for 16 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 = -455.702408785 -455.703610072 -455.703610072 Force two-norm initial, final = 0.405785 0.101494 Force max component initial, final = 0.340827 0.0709948 Final line search alpha, max atom move = 1.07464e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024747 | 0.024747 | 0.024747 | 0.0 | 74.85 Neigh | 0.004833 | 0.004833 | 0.004833 | 0.0 | 14.62 Comm | 0.001121 | 0.001121 | 0.001121 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002313 | | | 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: 15600 ave 15600 max 15600 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 : 79804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79804 -455.73646 -455.73646 -111.0458 94.177142 -153.83226 -273.48228 -455.73646 0 79820 -455.73778 -455.73778 24.862543 3.8714585 57.498838 13.217332 -455.73778 0 Loop time of 0.028754 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 = -455.73646009 -455.737778826 -455.737778826 Force two-norm initial, final = 0.42217 0.0865181 Force max component initial, final = 0.336494 0.0707513 Final line search alpha, max atom move = 1.50509e-06 1.06487e-07 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022854 | 0.022854 | 0.022854 | 0.0 | 79.48 Neigh | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 10.32 Comm | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002 | | | 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: 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 : 79820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79820 -455.76916 -455.76916 -117.82731 54.996879 -106.99537 -301.48344 -455.76916 0 79842 -455.77092 -455.77092 10.042565 -16.950787 21.665971 25.412512 -455.77092 0 Loop time of 0.039897 on 1 procs for 22 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 = -455.769162084 -455.770922107 -455.770922107 Force two-norm initial, final = 0.416232 0.0599667 Force max component initial, final = 0.370912 0.0312691 Final line search alpha, max atom move = 2.06946e-06 6.47102e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02968 | 0.02968 | 0.02968 | 0.0 | 74.39 Neigh | 0.0060081 | 0.0060081 | 0.0060081 | 0.0 | 15.06 Comm | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.002861 | | | 7.17 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: 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 : 79842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79842 -455.79687 -455.79687 -101.31565 64.247358 -144.25813 -223.93618 -455.79687 0 79874 -455.79796 -455.79796 -2.1851127 -18.628965 -10.5599 22.633527 -455.79796 0 Loop time of 0.055011 on 1 procs for 32 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 = -455.796866655 -455.797960334 -455.797960334 Force two-norm initial, final = 0.352389 0.0418492 Force max component initial, final = 0.275482 0.0278463 Final line search alpha, max atom move = 5.47964e-06 1.52588e-07 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03927 | 0.03927 | 0.03927 | 0.0 | 71.39 Neigh | 0.0099573 | 0.0099573 | 0.0099573 | 0.0 | 18.10 Comm | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.11 Other | | 0.00383 | | | 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79874 -455.81284 -455.81284 -53.3085 111.70749 -164.90973 -106.72326 -455.81284 0 79892 -455.81312 -455.81312 2.4019282 14.060639 -16.330778 9.4759235 -455.81312 0 Loop time of 0.0384412 on 1 procs for 18 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 = -455.812842736 -455.813123256 -455.813123256 Force two-norm initial, final = 0.281299 0.0417128 Force max component initial, final = 0.202855 0.0200911 Final line search alpha, max atom move = 6.59739e-06 1.32549e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030365 | 0.030365 | 0.030365 | 0.0 | 78.99 Neigh | 0.003571 | 0.003571 | 0.003571 | 0.0 | 9.29 Comm | 0.001194 | 0.001194 | 0.001194 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.12 Other | | 0.003266 | | | 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: 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 = 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 : 79892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79892 -455.8111 -455.8111 29.702897 188.7327 -144.57264 44.94863 -455.8111 0 79900 -455.81119 -455.81119 38.986002 60.288815 11.617154 45.052038 -455.81119 0 79901 -455.81119 -455.81119 38.986002 60.288815 11.617154 45.052038 -455.81119 0 Loop time of 0.0240631 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 = -455.81110254 -455.811189479 -455.811189479 Force two-norm initial, final = 0.298715 0.0949598 Force max component initial, final = 0.232151 0.0741423 Final line search alpha, max atom move = 7.65932e-07 5.67879e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018691 | 0.018691 | 0.018691 | 0.0 | 77.68 Neigh | 0.0029328 | 0.0029328 | 0.0029328 | 0.0 | 12.19 Comm | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 3.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.12 Other | | 0.001657 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79901 -455.78811 -455.78811 150.67935 260.29959 -80.847827 272.58628 -455.78811 0 79918 -455.78866 -455.78866 17.109409 -3.8535986 31.933222 23.248603 -455.78866 0 Loop time of 0.0394979 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 = -455.788108083 -455.78865553 -455.78865553 Force two-norm initial, final = 0.482152 0.0503767 Force max component initial, final = 0.335293 0.0392941 Final line search alpha, max atom move = 3.88322e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027602 | 0.027602 | 0.027602 | 0.0 | 69.88 Neigh | 0.0076468 | 0.0076468 | 0.0076468 | 0.0 | 19.36 Comm | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.00286 | | | 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 = 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 : 79918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79918 -455.74339 -455.74339 203.36451 186.92511 -20.940212 444.10864 -455.74339 0 79969 -455.74522 -455.74522 5.6812728 14.723835 -11.167376 13.48736 -455.74522 0 Loop time of 0.0798399 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 = -455.74339087 -455.745222776 -455.745222776 Force two-norm initial, final = 0.612458 0.0283868 Force max component initial, final = 0.546318 0.0181146 Final line search alpha, max atom move = 8.42348e-06 1.52588e-07 Iterations, force evaluations = 51 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053898 | 0.053898 | 0.053898 | 0.0 | 67.51 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 22.25 Comm | 0.0028157 | 0.0028157 | 0.0028157 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.09 Other | | 0.005294 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 79969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79969 -455.68037 -455.68037 247.97254 164.81808 -25.518012 604.61754 -455.68037 0 79988 -455.68319 -455.68319 15.862202 33.412433 27.068155 -12.893984 -455.68319 0 Loop time of 0.051466 on 1 procs for 19 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 = -455.680368939 -455.683186315 -455.683186315 Force two-norm initial, final = 0.798096 0.0633122 Force max component initial, final = 0.743863 0.0411167 Final line search alpha, max atom move = 2.91936e-06 1.20034e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031755 | 0.031755 | 0.031755 | 0.0 | 61.70 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 27.76 Comm | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.00344 | | | 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 = 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 : 79988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79988 -455.60201 -455.60201 295.27994 124.76034 44.035419 717.04405 -455.60201 0 80000 -455.60631 -455.60631 -72.869335 -143.70995 -156.11359 81.215538 -455.60631 0 80054 -455.6082 -455.6082 28.404374 45.475994 24.446602 15.290526 -455.6082 0 Loop time of 0.100692 on 1 procs for 66 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 = -455.60201238 -455.608198593 -455.608198593 Force two-norm initial, final = 0.936971 0.0696878 Force max component initial, final = 0.882318 0.0559792 Final line search alpha, max atom move = 1.31707e-06 7.37284e-08 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068208 | 0.068208 | 0.068208 | 0.0 | 67.74 Neigh | 0.021865 | 0.021865 | 0.021865 | 0.0 | 21.71 Comm | 0.0035193 | 0.0035193 | 0.0035193 | 0.0 | 3.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.10 Other | | 0.006984 | | | 6.94 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: 15600 ave 15600 max 15600 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 : 80054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80054 -455.51907 -455.51907 319.96031 74.273064 66.786227 818.82165 -455.51907 0 80100 -455.5251 -455.5251 -30.038462 -32.242348 -24.815516 -33.057523 -455.5251 0 80101 -455.5251 -455.5251 -30.038462 -32.242348 -24.815516 -33.057523 -455.5251 0 Loop time of 0.0774791 on 1 procs for 47 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 = -455.519069863 -455.525095921 -455.525095921 Force two-norm initial, final = 1.04936 0.0711723 Force max component initial, final = 1.00775 0.0406732 Final line search alpha, max atom move = 1.99676e-06 8.12147e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051608 | 0.051608 | 0.051608 | 0.0 | 66.61 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 23.05 Comm | 0.0027285 | 0.0027285 | 0.0027285 | 0.0 | 3.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.12 Other | | 0.005161 | | | 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: 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 = 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 : 80101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80101 -455.43246 -455.43246 265.4215 -49.972923 36.438746 809.79867 -455.43246 0 80170 -455.44029 -455.44029 10.967484 25.993383 3.7900766 3.1189916 -455.44029 0 Loop time of 0.0977261 on 1 procs for 69 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 = -455.432458495 -455.44028558 -455.44028558 Force two-norm initial, final = 1.04201 0.0356705 Force max component initial, final = 0.996889 0.0320161 Final line search alpha, max atom move = 5.02973e-06 1.61033e-07 Iterations, force evaluations = 69 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063392 | 0.063392 | 0.063392 | 0.0 | 64.87 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 24.89 Comm | 0.0036125 | 0.0036125 | 0.0036125 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.09 Other | | 0.006317 | | | 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 = 61 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 : 80170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80170 -455.3513 -455.3513 302.67985 -6.0153043 76.915902 837.13896 -455.3513 0 80200 -455.3568 -455.3568 -42.864845 -42.049591 -52.061746 -34.483196 -455.3568 0 80216 -455.35702 -455.35702 -9.8232661 -27.609694 -9.9093698 8.0492657 -455.35702 0 Loop time of 0.0673971 on 1 procs for 46 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 = -455.351301423 -455.357022063 -455.357022063 Force two-norm initial, final = 1.07076 0.0457536 Force max component initial, final = 1.03076 0.0340125 Final line search alpha, max atom move = 5.3525e-06 1.82052e-07 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048637 | 0.048637 | 0.048637 | 0.0 | 72.16 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 17.09 Comm | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 3.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.09 Other | | 0.00485 | | | 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: 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 = 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 : 80216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80216 -455.27465 -455.27465 283.74314 -40.001549 70.283691 820.94728 -455.27465 0 80266 -455.28153 -455.28153 31.448318 17.679339 24.789624 51.87599 -455.28153 0 Loop time of 0.068943 on 1 procs for 50 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 = -455.274648845 -455.281534775 -455.281534775 Force two-norm initial, final = 1.05238 0.079577 Force max component initial, final = 1.01108 0.0638748 Final line search alpha, max atom move = 1.00202e-06 6.40036e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049706 | 0.049706 | 0.049706 | 0.0 | 72.10 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 17.67 Comm | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.07 Other | | 0.004699 | | | 6.82 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: 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 = 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 : 80266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80266 -455.21193 -455.21193 314.06992 37.05811 106.2255 798.92614 -455.21193 0 80300 -455.21691 -455.21691 -31.985929 -32.08824 -49.44287 -14.426678 -455.21691 0 80331 -455.21752 -455.21752 40.700216 29.61241 54.447112 38.041125 -455.21752 0 Loop time of 0.103936 on 1 procs for 65 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.211927788 -455.217522225 -455.217522225 Force two-norm initial, final = 1.019 0.0951232 Force max component initial, final = 0.984196 0.0670944 Final line search alpha, max atom move = 1.03149e-06 6.92069e-08 Iterations, force evaluations = 65 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066386 | 0.066386 | 0.066386 | 0.0 | 63.87 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 25.73 Comm | 0.0038044 | 0.0038044 | 0.0038044 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.09 Other | | 0.006887 | | | 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: 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 : 80331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80331 -455.16093 -455.16093 294.61101 58.034308 130.2582 695.54052 -455.16093 0 80350 -455.16454 -455.16454 11.792043 5.4563448 4.5847808 25.335004 -455.16454 0 Loop time of 0.046792 on 1 procs for 19 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 = -455.160933818 -455.164538942 -455.164538942 Force two-norm initial, final = 0.902571 0.0574599 Force max component initial, final = 0.857043 0.0312125 Final line search alpha, max atom move = 2.44434e-06 7.62939e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031728 | 0.031728 | 0.031728 | 0.0 | 67.81 Neigh | 0.0098996 | 0.0098996 | 0.0098996 | 0.0 | 21.16 Comm | 0.00175 | 0.00175 | 0.00175 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003372 | | | 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 = 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 : 80350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80350 -455.12049 -455.12049 223.51905 26.817477 69.716521 574.02316 -455.12049 0 80400 -455.12582 -455.12582 -344.11291 -389.97169 -322.93709 -319.42995 -455.12582 0 80435 -455.12694 -455.12694 16.075897 -12.823488 27.597347 33.453831 -455.12694 0 Loop time of 0.114737 on 1 procs for 85 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 = -455.12048747 -455.126943891 -455.126943891 Force two-norm initial, final = 0.740138 0.0591412 Force max component initial, final = 0.707482 0.0412297 Final line search alpha, max atom move = 1.85046e-06 7.62939e-08 Iterations, force evaluations = 85 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075477 | 0.075477 | 0.075477 | 0.0 | 65.78 Neigh | 0.027698 | 0.027698 | 0.027698 | 0.0 | 24.14 Comm | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 3.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.09 Other | | 0.007327 | | | 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: 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 = 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 : 80435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80435 -455.097 -455.097 171.66257 -0.38120425 75.519972 439.84895 -455.097 0 80500 -455.09851 -455.09851 8.4884498 11.453063 10.147324 3.864962 -455.09851 0 80521 -455.09861 -455.09861 -15.067201 -33.242322 -28.961018 17.001736 -455.09861 0 Loop time of 0.128206 on 1 procs for 86 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 = -455.096995025 -455.098610816 -455.098610816 Force two-norm initial, final = 0.561913 0.0592604 Force max component initial, final = 0.542232 0.0409906 Final line search alpha, max atom move = 4.1003e-06 1.68074e-07 Iterations, force evaluations = 86 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079439 | 0.079439 | 0.079439 | 0.0 | 61.96 Neigh | 0.035979 | 0.035979 | 0.035979 | 0.0 | 28.06 Comm | 0.0047901 | 0.0047901 | 0.0047901 | 0.0 | 3.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.08 Other | | 0.007878 | | | 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: 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 = 84 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 : 80521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80521 -455.07913 -455.07913 92.330673 -24.119515 4.4163531 296.69518 -455.07913 0 80565 -455.07982 -455.07982 4.6356847 -4.3465549 -5.0450959 23.298705 -455.07982 0 Loop time of 0.069207 on 1 procs for 44 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 = -455.079132641 -455.079822496 -455.079822496 Force two-norm initial, final = 0.375992 0.03163 Force max component initial, final = 0.365818 0.0287241 Final line search alpha, max atom move = 1.06244e-05 3.05176e-07 Iterations, force evaluations = 44 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045868 | 0.045868 | 0.045868 | 0.0 | 66.28 Neigh | 0.016377 | 0.016377 | 0.016377 | 0.0 | 23.66 Comm | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004434 | | | 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: 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 = 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 : 80565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80565 -455.06958 -455.06958 63.488841 2.0639493 11.760526 176.64205 -455.06958 0 80587 -455.0698 -455.0698 29.437362 34.607519 26.194164 27.510404 -455.0698 0 Loop time of 0.0403051 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 = -455.06957933 -455.069799592 -455.069799592 Force two-norm initial, final = 0.222687 0.065046 Force max component initial, final = 0.217815 0.0426781 Final line search alpha, max atom move = 1.78766e-06 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028362 | 0.028362 | 0.028362 | 0.0 | 70.37 Neigh | 0.0076759 | 0.0076759 | 0.0076759 | 0.0 | 19.04 Comm | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.11 Other | | 0.002842 | | | 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 80587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80587 -455.06797 -455.06797 40.910941 38.963489 27.595477 56.173857 -455.06797 0 80588 -455.06797 -455.06797 40.910941 38.963489 27.595477 56.173857 -455.06797 0 Loop time of 0.013139 on 1 procs for 1 steps with 116 atoms 121.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.067969725 -455.067969725 -455.067969725 Force two-norm initial, final = 0.092079 0.092079 Force max component initial, final = 0.0692703 0.0692703 Final line search alpha, max atom move = 1.10139e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010851 | 0.010851 | 0.010851 | 0.0 | 82.59 Neigh | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 6.70 Comm | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.001006 | | | 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: 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 : 80588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80588 -455.07423 -455.07423 5.8113148 41.085437 14.007983 -37.659476 -455.07423 0 80600 -455.0743 -455.0743 -5.4571574 18.630863 -24.858409 -10.143927 -455.0743 0 80602 -455.07431 -455.07431 24.685748 30.859966 19.553859 23.643421 -455.07431 0 Loop time of 0.0376871 on 1 procs for 14 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 = -455.07422931 -455.074305298 -455.074305298 Force two-norm initial, final = 0.0756016 0.0574769 Force max component initial, final = 0.0506641 0.038053 Final line search alpha, max atom move = 2.12073e-06 8.07002e-08 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026686 | 0.026686 | 0.026686 | 0.0 | 70.81 Neigh | 0.0065806 | 0.0065806 | 0.0065806 | 0.0 | 17.46 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 3.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.003031 | | | 8.04 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: 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 = 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 : 80602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80602 -455.08858 -455.08858 -55.197023 30.693137 -8.8751168 -187.40909 -455.08858 0 80612 -455.08885 -455.08885 24.863441 27.937434 17.404688 29.248202 -455.08885 0 Loop time of 0.0325029 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 = -455.088582236 -455.08885435 -455.08885435 Force two-norm initial, final = 0.244516 0.0595832 Force max component initial, final = 0.231098 0.0360698 Final line search alpha, max atom move = 2.58152e-06 9.3115e-08 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023089 | 0.023089 | 0.023089 | 0.0 | 71.04 Neigh | 0.0056968 | 0.0056968 | 0.0056968 | 0.0 | 17.53 Comm | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002513 | | | 7.73 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: 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 : 80612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80612 -455.11119 -455.11119 -98.687132 22.72208 -26.2866 -292.49688 -455.11119 0 80646 -455.11245 -455.11245 12.763833 13.166094 10.185963 14.93944 -455.11245 0 Loop time of 0.050195 on 1 procs for 34 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 = -455.111194043 -455.112451212 -455.112451212 Force two-norm initial, final = 0.381063 0.030399 Force max component initial, final = 0.360658 0.0184222 Final line search alpha, max atom move = 9.13916e-06 1.68363e-07 Iterations, force evaluations = 34 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033821 | 0.033821 | 0.033821 | 0.0 | 67.38 Neigh | 0.011319 | 0.011319 | 0.011319 | 0.0 | 22.55 Comm | 0.0018113 | 0.0018113 | 0.0018113 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003198 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80646 -455.14415 -455.14415 -157.61073 -2.7091271 -49.486442 -420.63662 -455.14415 0 80672 -455.14579 -455.14579 78.010861 72.382066 36.183198 125.46732 -455.14579 0 Loop time of 0.0400209 on 1 procs for 26 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 = -455.144151371 -455.145793237 -455.145793237 Force two-norm initial, final = 0.538989 0.1865 Force max component initial, final = 0.518594 0.154707 Final line search alpha, max atom move = 3.24654e-07 5.02262e-08 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029225 | 0.029225 | 0.029225 | 0.0 | 73.02 Neigh | 0.0067556 | 0.0067556 | 0.0067556 | 0.0 | 16.88 Comm | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.00261 | | | 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 = 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 : 80672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80672 -455.18772 -455.18772 -138.1009 41.019794 -37.185828 -418.13667 -455.18772 0 80696 -455.19027 -455.19027 4.1307188 0.26306337 23.096741 -10.967648 -455.19027 0 Loop time of 0.0424891 on 1 procs for 24 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 = -455.187718112 -455.190273583 -455.190273583 Force two-norm initial, final = 0.540669 0.0533343 Force max component initial, final = 0.5154 0.0284655 Final line search alpha, max atom move = 2.61106e-06 7.43252e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029758 | 0.029758 | 0.029758 | 0.0 | 70.04 Neigh | 0.008373 | 0.008373 | 0.008373 | 0.0 | 19.71 Comm | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002814 | | | 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: 15600 ave 15600 max 15600 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 : 80696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80696 -455.24249 -455.24249 -247.79288 -40.692499 -58.746995 -643.93913 -455.24249 0 80700 -455.24302 -455.24302 -644.52704 -830.87793 -768.17233 -334.53085 -455.24302 0 80738 -455.24722 -455.24722 -2.8536756 -23.861782 6.8547188 8.4460367 -455.24722 0 Loop time of 0.0761671 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 = -455.242486212 -455.247224196 -455.247224196 Force two-norm initial, final = 0.824361 0.0432362 Force max component initial, final = 0.793596 0.0293952 Final line search alpha, max atom move = 5.19092e-06 1.52588e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050758 | 0.050758 | 0.050758 | 0.0 | 66.64 Neigh | 0.017129 | 0.017129 | 0.017129 | 0.0 | 22.49 Comm | 0.0028706 | 0.0028706 | 0.0028706 | 0.0 | 3.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.10 Other | | 0.005315 | | | 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: 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 = 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 : 80738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80738 -455.3106 -455.3106 -277.6902 -52.811495 -78.478851 -701.78026 -455.3106 0 80800 -455.31675 -455.31675 -1.3045593 150.81968 -180.66172 25.92836 -455.31675 0 80838 -455.31711 -455.31711 28.694508 29.635679 26.456204 29.991642 -455.31711 0 Loop time of 0.140607 on 1 procs for 100 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 = -455.310596619 -455.317109475 -455.317109475 Force two-norm initial, final = 0.89776 0.0669462 Force max component initial, final = 0.864658 0.0369598 Final line search alpha, max atom move = 1.60051e-06 5.91545e-08 Iterations, force evaluations = 100 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0901 | 0.0901 | 0.0901 | 0.0 | 64.08 Neigh | 0.036177 | 0.036177 | 0.036177 | 0.0 | 25.73 Comm | 0.0052481 | 0.0052481 | 0.0052481 | 0.0 | 3.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.09 Other | | 0.008939 | | | 6.36 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: 15624 ave 15624 max 15624 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 = 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 : 80838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80838 -455.38947 -455.38947 -252.40753 27.239696 -56.347049 -728.11522 -455.38947 0 80863 -455.3945 -455.3945 45.430581 43.102576 41.727005 51.462162 -455.3945 0 Loop time of 0.039186 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 = -455.38946821 -455.394504772 -455.394504772 Force two-norm initial, final = 0.933391 0.107656 Force max component initial, final = 0.896843 0.0634057 Final line search alpha, max atom move = 7.09462e-07 4.49839e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027483 | 0.027483 | 0.027483 | 0.0 | 70.13 Neigh | 0.0076876 | 0.0076876 | 0.0076876 | 0.0 | 19.62 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.11 Other | | 0.002587 | | | 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: 15624 ave 15624 max 15624 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80863 -455.47138 -455.47138 -237.29915 47.562245 -32.499331 -726.96037 -455.47138 0 80900 -455.47749 -455.47749 10.046383 -6.130463 10.565052 25.704559 -455.47749 0 80909 -455.47772 -455.47772 23.872623 21.894629 18.982157 30.741083 -455.47772 0 Loop time of 0.0699909 on 1 procs for 46 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 = -455.471381923 -455.477717298 -455.477717298 Force two-norm initial, final = 0.925047 0.0625913 Force max component initial, final = 0.895173 0.0378674 Final line search alpha, max atom move = 2.01477e-06 7.62939e-08 Iterations, force evaluations = 46 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051818 | 0.051818 | 0.051818 | 0.0 | 74.04 Neigh | 0.010323 | 0.010323 | 0.010323 | 0.0 | 14.75 Comm | 0.0023446 | 0.0023446 | 0.0023446 | 0.0 | 3.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.10 Other | | 0.005419 | | | 7.74 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 = 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 : 80909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80909 -455.55464 -455.55464 -262.28113 -2.4781967 -41.619409 -742.74577 -455.55464 0 80961 -455.56169 -455.56169 5.4417156 42.877514 -13.172378 -13.379989 -455.56169 0 Loop time of 0.077131 on 1 procs for 52 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 = -455.55464477 -455.561692976 -455.561692976 Force two-norm initial, final = 0.945414 0.0733595 Force max component initial, final = 0.914391 0.0527603 Final line search alpha, max atom move = 1.84803e-06 9.75028e-08 Iterations, force evaluations = 52 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051106 | 0.051106 | 0.051106 | 0.0 | 66.26 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 23.35 Comm | 0.0028217 | 0.0028217 | 0.0028217 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005132 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 80961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80961 -455.63512 -455.63512 -281.25271 -33.671862 -52.367494 -757.71879 -455.63512 0 81000 -455.64105 -455.64105 74.499199 50.145126 127.99655 45.355917 -455.64105 0 81052 -455.64314 -455.64314 10.686359 -5.5342311 -14.182619 51.775926 -455.64314 0 Loop time of 0.133857 on 1 procs for 91 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 = -455.635122498 -455.643137948 -455.643137948 Force two-norm initial, final = 0.961128 0.0707114 Force max component initial, final = 0.932601 0.0637519 Final line search alpha, max atom move = 2.39346e-06 1.52588e-07 Iterations, force evaluations = 91 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084131 | 0.084131 | 0.084131 | 0.0 | 62.85 Neigh | 0.035834 | 0.035834 | 0.035834 | 0.0 | 26.77 Comm | 0.0050695 | 0.0050695 | 0.0050695 | 0.0 | 3.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.09 Other | | 0.008678 | | | 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: 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 = 84 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 : 81052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81052 -455.70967 -455.70967 -265.80851 -143.03732 -22.182764 -632.20545 -455.70967 0 81090 -455.71322 -455.71322 2.7620599 12.228099 -2.2340287 -1.7078902 -455.71322 0 Loop time of 0.0577321 on 1 procs for 38 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 = -455.709670707 -455.713223465 -455.713223465 Force two-norm initial, final = 0.825376 0.0205452 Force max component initial, final = 0.777927 0.015042 Final line search alpha, max atom move = 1.52588e-05 2.29522e-07 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038451 | 0.038451 | 0.038451 | 0.0 | 66.60 Neigh | 0.01325 | 0.01325 | 0.01325 | 0.0 | 22.95 Comm | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.00388 | | | 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 = 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 : 81090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81090 -455.76464 -455.76464 -235.05533 -176.98064 24.461258 -552.6466 -455.76464 0 81100 -455.76661 -455.76661 -196.65119 -141.85393 -318.19897 -129.90067 -455.76661 0 81143 -455.7678 -455.7678 29.35615 34.99588 32.755629 20.316942 -455.7678 0 Loop time of 0.080009 on 1 procs for 53 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 = -455.764635932 -455.767803189 -455.767803189 Force two-norm initial, final = 0.735005 0.0702529 Force max component initial, final = 0.679896 0.0430446 Final line search alpha, max atom move = 2.17056e-06 9.34311e-08 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050799 | 0.050799 | 0.050799 | 0.0 | 63.49 Neigh | 0.020446 | 0.020446 | 0.020446 | 0.0 | 25.55 Comm | 0.0030899 | 0.0030899 | 0.0030899 | 0.0 | 3.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.10 Other | | 0.005571 | | | 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 = 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 : 81143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81143 -455.80096 -455.80096 -144.28535 -180.28095 105.23809 -357.81318 -455.80096 0 81155 -455.80198 -455.80198 56.210933 18.152401 31.304723 119.17567 -455.80198 0 Loop time of 0.0288649 on 1 procs for 12 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.800957415 -455.801978357 -455.801978357 Force two-norm initial, final = 0.522415 0.158494 Force max component initial, final = 0.44012 0.146624 Final line search alpha, max atom move = 3.41006e-07 4.99997e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0213 | 0.0213 | 0.0213 | 0.0 | 73.79 Neigh | 0.0044348 | 0.0044348 | 0.0044348 | 0.0 | 15.36 Comm | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002125 | | | 7.36 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: 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 = 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 : 81155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81155 -455.81408 -455.81408 -30.654344 -188.30655 148.76245 -52.418939 -455.81408 0 81179 -455.81503 -455.81503 51.700295 36.490836 75.369676 43.240373 -455.81503 0 Loop time of 0.0370951 on 1 procs for 24 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 = -455.814076482 -455.815028563 -455.815028563 Force two-norm initial, final = 0.309837 0.11996 Force max component initial, final = 0.231592 0.0926709 Final line search alpha, max atom move = 8.23279e-07 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026386 | 0.026386 | 0.026386 | 0.0 | 71.13 Neigh | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 18.11 Comm | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002633 | | | 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: 15600 ave 15600 max 15600 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81179 -455.80751 -455.80751 58.032118 -137.72055 234.14377 77.67313 -455.80751 0 81191 -455.80775 -455.80775 12.862328 10.283386 5.7592808 22.544316 -455.80775 0 Loop time of 0.0275309 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 = -455.807514863 -455.80775126 -455.80775126 Force two-norm initial, final = 0.348798 0.0358295 Force max component initial, final = 0.28795 0.0277252 Final line search alpha, max atom move = 6.29645e-06 1.7457e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021264 | 0.021264 | 0.021264 | 0.0 | 77.24 Neigh | 0.0031729 | 0.0031729 | 0.0031729 | 0.0 | 11.52 Comm | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002183 | | | 7.93 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: 15600 ave 15600 max 15600 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 : 81191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81191 -455.78455 -455.78455 103.24607 -114.82043 189.49888 235.05975 -455.78455 0 81200 -455.78493 -455.78493 -33.043868 -21.444564 -43.688069 -33.998972 -455.78493 0 81205 -455.78494 -455.78494 38.620605 -4.7425541 32.989904 87.614464 -455.78494 0 Loop time of 0.0289581 on 1 procs for 14 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 = -455.784550478 -455.784942617 -455.784942617 Force two-norm initial, final = 0.403976 0.118006 Force max component initial, final = 0.289084 0.107744 Final line search alpha, max atom move = 6.96945e-07 7.50918e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021082 | 0.021082 | 0.021082 | 0.0 | 72.80 Neigh | 0.0049491 | 0.0049491 | 0.0049491 | 0.0 | 17.09 Comm | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001901 | | | 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: 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 = 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 : 81205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81205 -455.75178 -455.75178 190.0054 -86.658991 227.05705 429.61816 -455.75178 0 81217 -455.75263 -455.75263 32.389105 23.18772 22.582717 51.396879 -455.75263 0 Loop time of 0.0297878 on 1 procs for 12 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 = -455.751779331 -455.752633042 -455.752633042 Force two-norm initial, final = 0.616364 0.0870919 Force max component initial, final = 0.528381 0.0632011 Final line search alpha, max atom move = 1.36138e-06 8.60409e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021781 | 0.021781 | 0.021781 | 0.0 | 73.12 Neigh | 0.0046301 | 0.0046301 | 0.0046301 | 0.0 | 15.54 Comm | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.13 Other | | 0.002354 | | | 7.90 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: 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 : 81217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81217 -455.7842 -455.7842 -117.49337 -30.235271 -38.872931 -283.37192 -455.7842 0 81227 -455.78512 -455.78512 68.354888 93.723728 90.864656 20.476282 -455.78512 0 Loop time of 0.0305669 on 1 procs for 10 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 = -455.784204805 -455.785121059 -455.785121059 Force two-norm initial, final = 0.377537 0.167826 Force max component initial, final = 0.348551 0.115266 Final line search alpha, max atom move = 2.91401e-07 3.35885e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020776 | 0.020776 | 0.020776 | 0.0 | 67.97 Neigh | 0.0066185 | 0.0066185 | 0.0066185 | 0.0 | 21.65 Comm | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002058 | | | 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: 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 = 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 : 81227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81227 -455.75181 -455.75181 247.50999 37.831549 297.21701 407.48142 -455.75181 0 81247 -455.75236 -455.75236 38.340337 33.191914 30.257182 51.571914 -455.75236 0 Loop time of 0.0410879 on 1 procs for 20 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 = -455.751806832 -455.752362063 -455.752362063 Force two-norm initial, final = 0.627502 0.0861883 Force max component initial, final = 0.501147 0.0634217 Final line search alpha, max atom move = 1.38741e-06 8.7992e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02877 | 0.02877 | 0.02877 | 0.0 | 70.02 Neigh | 0.0081553 | 0.0081553 | 0.0081553 | 0.0 | 19.85 Comm | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.00274 | | | 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: 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 : 81247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81247 -455.7179 -455.7179 223.43886 -21.064313 227.68621 463.69468 -455.7179 0 81291 -455.71961 -455.71961 12.123992 22.685885 -2.9984955 16.684586 -455.71961 0 Loop time of 0.070554 on 1 procs for 44 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 = -455.717902692 -455.719613587 -455.719613587 Force two-norm initial, final = 0.649887 0.0362926 Force max component initial, final = 0.570357 0.0279144 Final line search alpha, max atom move = 5.5804e-06 1.55774e-07 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047424 | 0.047424 | 0.047424 | 0.0 | 67.22 Neigh | 0.015582 | 0.015582 | 0.015582 | 0.0 | 22.08 Comm | 0.0025854 | 0.0025854 | 0.0025854 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.004902 | | | 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: 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 = 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 : 81291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81291 -455.68916 -455.68916 177.20758 -29.985016 166.53926 395.06849 -455.68916 0 81300 -455.68997 -455.68997 -39.19603 -9.3451575 -49.626936 -58.615996 -455.68997 0 81308 -455.69012 -455.69012 -23.846413 -6.2918364 -38.585398 -26.662004 -455.69012 0 Loop time of 0.0380671 on 1 procs for 17 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 = -455.689157468 -455.690122382 -455.690122382 Force two-norm initial, final = 0.540546 0.0630085 Force max component initial, final = 0.486012 0.0474717 Final line search alpha, max atom move = 2.12134e-06 1.00704e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026679 | 0.026679 | 0.026679 | 0.0 | 70.08 Neigh | 0.0073261 | 0.0073261 | 0.0073261 | 0.0 | 19.25 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 3.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.11 Other | | 0.002703 | | | 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 = 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 : 81308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81308 -455.66596 -455.66596 111.02864 -51.817851 95.431325 289.47245 -455.66596 0 81387 -455.66745 -455.66745 14.784034 11.115222 2.9201589 30.31672 -455.66745 0 Loop time of 0.101035 on 1 procs for 79 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 = -455.665956666 -455.667449863 -455.667449863 Force two-norm initial, final = 0.392162 0.0464479 Force max component initial, final = 0.356155 0.0372962 Final line search alpha, max atom move = 4.34959e-06 1.62223e-07 Iterations, force evaluations = 79 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06826 | 0.06826 | 0.06826 | 0.0 | 67.56 Neigh | 0.022506 | 0.022506 | 0.022506 | 0.0 | 22.28 Comm | 0.0035796 | 0.0035796 | 0.0035796 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.09 Other | | 0.006595 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 81387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81387 -455.65206 -455.65206 111.01561 -16.537966 92.518352 257.06644 -455.65206 0 81400 -455.6524 -455.6524 -138.00884 -148.47273 -180.93081 -84.622993 -455.6524 0 81405 -455.65243 -455.65243 -2.497534 6.4004527 -18.263729 4.3706744 -455.65243 0 Loop time of 0.0352092 on 1 procs for 18 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 = -455.652062408 -455.65242929 -455.65242929 Force two-norm initial, final = 0.34474 0.0272235 Force max component initial, final = 0.316307 0.0224739 Final line search alpha, max atom move = 1.34422e-05 3.02098e-07 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025438 | 0.025438 | 0.025438 | 0.0 | 72.25 Neigh | 0.0060849 | 0.0060849 | 0.0060849 | 0.0 | 17.28 Comm | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 3.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002433 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81405 -455.64628 -455.64628 53.067484 0.30992171 23.784881 135.10765 -455.64628 0 81406 -455.64628 -455.64628 53.067484 0.30992171 23.784881 135.10765 -455.64628 0 Loop time of 0.0138018 on 1 procs for 1 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.646282727 -455.646282727 -455.646282727 Force two-norm initial, final = 0.172374 0.172374 Force max component initial, final = 0.166256 0.166256 Final line search alpha, max atom move = 2.29448e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011539 | 0.011539 | 0.011539 | 0.0 | 83.61 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 5.20 Comm | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.13 Other | | 0.001088 | | | 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: 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 : 81406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81406 -455.64963 -455.64963 67.70483 18.208447 17.380864 167.52518 -455.64963 0 81407 -455.64963 -455.64963 67.70483 18.208447 17.380864 167.52518 -455.64963 0 Loop time of 0.015713 on 1 procs for 1 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 = -455.649625813 -455.649625813 -455.649625813 Force two-norm initial, final = 0.211305 0.211305 Force max component initial, final = 0.206147 0.206147 Final line search alpha, max atom move = 1.85048e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013215 | 0.013215 | 0.013215 | 0.0 | 84.10 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.59 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001309 | | | 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: 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 : 81407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81407 -455.66213 -455.66213 40.400557 57.765987 -36.581199 100.01688 -455.66213 0 81408 -455.66213 -455.66213 40.400557 57.765987 -36.581199 100.01688 -455.66213 0 Loop time of 0.01647 on 1 procs for 1 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 = -455.662126094 -455.662126094 -455.662126094 Force two-norm initial, final = 0.151089 0.151089 Force max component initial, final = 0.123075 0.123075 Final line search alpha, max atom move = 3.09949e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013831 | 0.013831 | 0.013831 | 0.0 | 83.98 Neigh | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 5.28 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001276 | | | 7.75 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: 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 : 81408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81408 -455.68235 -455.68235 -27.186847 110.57638 -132.80109 -59.335836 -455.68235 0 81423 -455.68266 -455.68266 77.444543 63.519657 124.2657 44.548275 -455.68266 0 Loop time of 0.032825 on 1 procs for 15 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 = -455.682350414 -455.682662933 -455.682662933 Force two-norm initial, final = 0.235991 0.180544 Force max component initial, final = 0.163417 0.15294 Final line search alpha, max atom move = 3.16718e-07 4.84389e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023121 | 0.023121 | 0.023121 | 0.0 | 70.44 Neigh | 0.0062177 | 0.0062177 | 0.0062177 | 0.0 | 18.94 Comm | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002245 | | | 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 = 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 : 81423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81423 -455.70883 -455.70883 -27.093013 119.82671 -7.7447068 -193.36104 -455.70883 0 81425 -455.70888 -455.70888 114.24849 140.03914 104.09255 98.613784 -455.70888 0 Loop time of 0.0179992 on 1 procs for 2 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.708825293 -455.708878955 -455.708878955 Force two-norm initial, final = 0.294366 0.262351 Force max component initial, final = 0.237922 0.172276 Final line search alpha, max atom move = 1.34527e-07 2.31757e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015107 | 0.015107 | 0.015107 | 0.0 | 83.93 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 4.98 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001443 | | | 8.02 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: 15600 ave 15600 max 15600 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 : 81425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81425 -455.73753 -455.73753 -17.498795 186.90237 -50.788056 -188.6107 -455.73753 0 81440 -455.74005 -455.74005 59.045608 17.783352 56.660176 102.6933 -455.74005 0 Loop time of 0.0345402 on 1 procs for 15 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 = -455.737526135 -455.740046629 -455.740046629 Force two-norm initial, final = 0.382196 0.148474 Force max component initial, final = 0.232058 0.126371 Final line search alpha, max atom move = 3.06788e-07 3.8769e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025938 | 0.025938 | 0.025938 | 0.0 | 75.09 Neigh | 0.004761 | 0.004761 | 0.004761 | 0.0 | 13.78 Comm | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.12 Other | | 0.002604 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81440 -455.77044 -455.77044 -89.859626 61.407973 -119.72115 -211.2657 -455.77044 0 81452 -455.77155 -455.77155 74.284526 43.169712 92.700089 86.983777 -455.77155 0 Loop time of 0.0284181 on 1 procs for 12 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 = -455.770437757 -455.771548927 -455.771548927 Force two-norm initial, final = 0.332832 0.170833 Force max component initial, final = 0.259914 0.114047 Final line search alpha, max atom move = 2.31217e-07 2.63696e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021829 | 0.021829 | 0.021829 | 0.0 | 76.81 Neigh | 0.0035498 | 0.0035498 | 0.0035498 | 0.0 | 12.49 Comm | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002092 | | | 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: 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 : 81452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81452 -455.79928 -455.79928 -65.599863 93.435599 -88.924209 -201.31098 -455.79928 0 81473 -455.80057 -455.80057 58.627146 64.456267 64.421603 47.003569 -455.80057 0 Loop time of 0.044229 on 1 procs for 21 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 = -455.799278989 -455.800572726 -455.800572726 Force two-norm initial, final = 0.317257 0.135987 Force max component initial, final = 0.24764 0.0792714 Final line search alpha, max atom move = 5.66138e-07 4.48786e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033786 | 0.033786 | 0.033786 | 0.0 | 76.39 Neigh | 0.0054803 | 0.0054803 | 0.0054803 | 0.0 | 12.39 Comm | 0.001451 | 0.001451 | 0.001451 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.00347 | | | 7.85 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: 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 : 81473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81473 -455.82171 -455.82171 -40.619629 151.50929 -111.23077 -162.13741 -455.82171 0 81500 -455.82308 -455.82308 -12.899295 0.30715913 3.5110345 -42.51608 -455.82308 0 81502 -455.82308 -455.82308 28.917012 21.439324 57.65447 7.6572412 -455.82308 0 Loop time of 0.0534589 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 = -455.82170639 -455.82308369 -455.82308369 Force two-norm initial, final = 0.314934 0.080189 Force max component initial, final = 0.199434 0.0709268 Final line search alpha, max atom move = 1.05592e-06 7.48931e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034625 | 0.034625 | 0.034625 | 0.0 | 64.77 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 24.75 Comm | 0.0020146 | 0.0020146 | 0.0020146 | 0.0 | 3.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003514 | | | 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: 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 = 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 : 81502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81502 -455.832 -455.832 0.73163745 167.77444 -98.982129 -66.597403 -455.832 0 81505 -455.83203 -455.83203 41.038694 34.542897 52.251086 36.322099 -455.83203 0 Loop time of 0.0157061 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 = -455.831996469 -455.832032895 -455.832032895 Force two-norm initial, final = 0.256071 0.0966956 Force max component initial, final = 0.206358 0.0642778 Final line search alpha, max atom move = 8.19005e-07 5.26438e-08 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013407 | 0.013407 | 0.013407 | 0.0 | 85.36 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.60 Comm | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001133 | | | 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: 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 : 81505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81505 -455.82324 -455.82324 101.20976 233.14214 -69.298183 139.78532 -455.82324 0 81511 -455.82327 -455.82327 2.9492488 2.7498842 2.7532087 3.3446535 -455.82327 0 Loop time of 0.0241041 on 1 procs for 6 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 = -455.823243753 -455.823267312 -455.823267312 Force two-norm initial, final = 0.345975 0.0257261 Force max component initial, final = 0.286752 0.00548903 Final line search alpha, max atom move = 1.52588e-05 8.3756e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019913 | 0.019913 | 0.019913 | 0.0 | 82.61 Neigh | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 6.08 Comm | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.13 Other | | 0.001974 | | | 8.19 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81511 -455.79282 -455.79282 151.26547 228.43363 -80.369858 305.73263 -455.79282 0 81533 -455.79374 -455.79374 18.602408 18.986314 22.365657 14.455253 -455.79374 0 Loop time of 0.03826 on 1 procs for 22 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 = -455.792822688 -455.793736228 -455.793736228 Force two-norm initial, final = 0.493195 0.0419676 Force max component initial, final = 0.376056 0.0275195 Final line search alpha, max atom move = 4.79819e-06 1.32044e-07 Iterations, force evaluations = 22 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026499 | 0.026499 | 0.026499 | 0.0 | 69.26 Neigh | 0.007844 | 0.007844 | 0.007844 | 0.0 | 20.50 Comm | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002561 | | | 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: 15600 ave 15600 max 15600 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 : 81533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81533 -455.74144 -455.74144 238.01711 227.31949 -20.703678 507.43551 -455.74144 0 81552 -455.74345 -455.74345 -1.1951621 -11.346963 -10.901873 18.663349 -455.74345 0 Loop time of 0.0422359 on 1 procs for 19 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 = -455.741438692 -455.743451949 -455.743451949 Force two-norm initial, final = 0.70481 0.039948 Force max component initial, final = 0.624205 0.0229546 Final line search alpha, max atom move = 6.78348e-06 1.55712e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027804 | 0.027804 | 0.027804 | 0.0 | 65.83 Neigh | 0.010213 | 0.010213 | 0.010213 | 0.0 | 24.18 Comm | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002705 | | | 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: 15600 ave 15600 max 15600 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 : 81552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81552 -455.67127 -455.67127 269.67539 148.06198 -18.798757 679.76296 -455.67127 0 81578 -455.67577 -455.67577 54.699668 119.70581 24.355005 20.038188 -455.67577 0 Loop time of 0.0513558 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 = -455.671272659 -455.6757735 -455.6757735 Force two-norm initial, final = 0.890526 0.158185 Force max component initial, final = 0.836315 0.147327 Final line search alpha, max atom move = 2.58927e-07 3.8147e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035626 | 0.035626 | 0.035626 | 0.0 | 69.37 Neigh | 0.01045 | 0.01045 | 0.01045 | 0.0 | 20.35 Comm | 0.001744 | 0.001744 | 0.001744 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.10 Other | | 0.003482 | | | 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: 15600 ave 15600 max 15600 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 : 81578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81578 -455.59029 -455.59029 353.72317 214.05011 48.939152 798.18024 -455.59029 0 81600 -455.59579 -455.59579 -231.43112 -172.8298 -359.28822 -162.17533 -455.59579 0 81612 -455.59612 -455.59612 20.829692 21.067599 3.5717021 37.849776 -455.59612 0 Loop time of 0.0664749 on 1 procs for 34 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 = -455.590291486 -455.596115292 -455.596115292 Force two-norm initial, final = 1.04932 0.0641092 Force max component initial, final = 0.982151 0.0465629 Final line search alpha, max atom move = 1.63851e-06 7.62939e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04553 | 0.04553 | 0.04553 | 0.0 | 68.49 Neigh | 0.013578 | 0.013578 | 0.013578 | 0.0 | 20.43 Comm | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 3.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.004994 | | | 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: 15600 ave 15600 max 15600 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 : 81612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81612 -455.50222 -455.50222 331.673 51.943304 52.342602 890.73311 -455.50222 0 81660 -455.51051 -455.51051 10.29055 41.145632 -34.69632 24.422337 -455.51051 0 Loop time of 0.0849259 on 1 procs for 48 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 = -455.502217161 -455.510505963 -455.510505963 Force two-norm initial, final = 1.14168 0.0834425 Force max component initial, final = 1.09628 0.0506688 Final line search alpha, max atom move = 1.46993e-06 7.44795e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052479 | 0.052479 | 0.052479 | 0.0 | 61.79 Neigh | 0.023719 | 0.023719 | 0.023719 | 0.0 | 27.93 Comm | 0.0032606 | 0.0032606 | 0.0032606 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.08 Other | | 0.005404 | | | 6.36 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 = 53 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 : 81660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81660 -455.41509 -455.41509 320.02066 26.057354 31.930467 902.07416 -455.41509 0 81700 -455.42295 -455.42295 14.663115 57.612464 -36.681874 23.058755 -455.42295 0 81724 -455.42375 -455.42375 10.215095 4.3247856 19.448909 6.8715893 -455.42375 0 Loop time of 0.0918932 on 1 procs for 64 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.415085665 -455.423746268 -455.423746268 Force two-norm initial, final = 1.15497 0.0344668 Force max component initial, final = 1.1105 0.0239503 Final line search alpha, max atom move = 8.07481e-06 1.93394e-07 Iterations, force evaluations = 64 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062821 | 0.062821 | 0.062821 | 0.0 | 68.36 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 21.24 Comm | 0.0032938 | 0.0032938 | 0.0032938 | 0.0 | 3.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.09 Other | | 0.006161 | | | 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: 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 = 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 : 81724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81724 -455.33316 -455.33316 313.9165 -23.211582 96.385096 868.57598 -455.33316 0 81800 -455.3406 -455.3406 4.8179869 -19.193058 30.059428 3.5875908 -455.3406 0 81831 -455.34079 -455.34079 -3.8554331 0.37733141 -0.53511995 -11.408511 -455.34079 0 Loop time of 0.146629 on 1 procs for 107 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 = -455.33316104 -455.340790628 -455.340790628 Force two-norm initial, final = 1.11466 0.0158079 Force max component initial, final = 1.06953 0.0140441 Final line search alpha, max atom move = 3.05176e-05 4.28591e-07 Iterations, force evaluations = 107 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1012 | 0.1012 | 0.1012 | 0.0 | 69.02 Neigh | 0.029607 | 0.029607 | 0.029607 | 0.0 | 20.19 Comm | 0.0052526 | 0.0052526 | 0.0052526 | 0.0 | 3.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.08 Other | | 0.01042 | | | 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: 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 = 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 : 81831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81831 -455.25983 -455.25983 294.65469 -4.1076581 80.194077 807.87766 -455.25983 0 81881 -455.26542 -455.26542 -21.988057 -10.422292 -35.097336 -20.444544 -455.26542 0 Loop time of 0.075151 on 1 procs for 50 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 = -455.259828657 -455.265422191 -455.265422191 Force two-norm initial, final = 1.03308 0.0556264 Force max component initial, final = 0.995052 0.0432406 Final line search alpha, max atom move = 5.13283e-06 2.21946e-07 Iterations, force evaluations = 50 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049917 | 0.049917 | 0.049917 | 0.0 | 66.42 Neigh | 0.017678 | 0.017678 | 0.017678 | 0.0 | 23.52 Comm | 0.0026727 | 0.0026727 | 0.0026727 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.004817 | | | 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 = 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 : 81881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81881 -455.19688 -455.19688 264.02408 14.388501 44.640116 733.04362 -455.19688 0 81900 -455.20093 -455.20093 -18.234413 -38.491791 -46.204195 29.992748 -455.20093 0 81917 -455.20124 -455.20124 16.426603 11.328922 21.385729 16.565158 -455.20124 0 Loop time of 0.0620821 on 1 procs for 36 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 = -455.196884801 -455.201237424 -455.201237424 Force two-norm initial, final = 0.936068 0.0424965 Force max component initial, final = 0.903129 0.0263562 Final line search alpha, max atom move = 5.78945e-06 1.52588e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043945 | 0.043945 | 0.043945 | 0.0 | 70.78 Neigh | 0.011465 | 0.011465 | 0.011465 | 0.0 | 18.47 Comm | 0.0021734 | 0.0021734 | 0.0021734 | 0.0 | 3.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004428 | | | 7.13 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: 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 = 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 : 81917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81917 -455.14574 -455.14574 271.36127 42.592668 94.353628 677.13752 -455.14574 0 81973 -455.15049 -455.15049 54.225415 15.873255 79.621814 67.181177 -455.15049 0 Loop time of 0.085067 on 1 procs for 56 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 = -455.145737331 -455.150486352 -455.150486352 Force two-norm initial, final = 0.870327 0.133491 Force max component initial, final = 0.834445 0.0981478 Final line search alpha, max atom move = 6.15397e-07 6.03999e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056034 | 0.056034 | 0.056034 | 0.0 | 65.87 Neigh | 0.020385 | 0.020385 | 0.020385 | 0.0 | 23.96 Comm | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.09 Other | | 0.005545 | | | 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 = 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 : 81973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81973 -455.10866 -455.10866 262.62915 39.123039 141.20202 607.56239 -455.10866 0 82000 -455.11152 -455.11152 126.38562 62.983794 135.3462 180.82687 -455.11152 0 82053 -455.11245 -455.11245 0.10983329 -4.9181083 -7.26614 12.513748 -455.11245 0 Loop time of 0.120926 on 1 procs for 80 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 = -455.108660021 -455.112451242 -455.112451242 Force two-norm initial, final = 0.790282 0.024034 Force max component initial, final = 0.748866 0.0154229 Final line search alpha, max atom move = 2.1274e-05 3.28105e-07 Iterations, force evaluations = 80 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074575 | 0.074575 | 0.074575 | 0.0 | 61.67 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 28.08 Comm | 0.0044949 | 0.0044949 | 0.0044949 | 0.0 | 3.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.08 Other | | 0.00778 | | | 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: 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 = 84 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 : 82053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82053 -455.08337 -455.08337 153.92905 7.1832001 37.815128 416.78881 -455.08337 0 82100 -455.08506 -455.08506 -42.134743 -1.1393135 -85.206761 -40.058155 -455.08506 0 82115 -455.0852 -455.0852 21.313223 39.047939 20.983257 3.9084747 -455.0852 0 Loop time of 0.100988 on 1 procs for 62 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 = -455.083372472 -455.085198854 -455.085198854 Force two-norm initial, final = 0.53091 0.057506 Force max component initial, final = 0.513846 0.0481525 Final line search alpha, max atom move = 2.74915e-06 1.32378e-07 Iterations, force evaluations = 62 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065407 | 0.065407 | 0.065407 | 0.0 | 64.77 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 24.76 Comm | 0.0037155 | 0.0037155 | 0.0037155 | 0.0 | 3.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.08 Other | | 0.006753 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 59 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 : 82115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82115 -455.06685 -455.06685 123.63337 45.576459 50.453381 274.87027 -455.06685 0 82133 -455.06731 -455.06731 3.755273 2.2389125 -8.9707417 17.997648 -455.06731 0 Loop time of 0.0439532 on 1 procs for 18 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 = -455.066852241 -455.067310949 -455.067310949 Force two-norm initial, final = 0.35772 0.0291101 Force max component initial, final = 0.338927 0.0221909 Final line search alpha, max atom move = 7.62939e-06 1.69303e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030153 | 0.030153 | 0.030153 | 0.0 | 68.60 Neigh | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 20.36 Comm | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.00323 | | | 7.35 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: 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 = 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 : 82133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82133 -455.0577 -455.0577 59.002859 6.5702794 5.4884831 164.94982 -455.0577 0 82155 -455.05799 -455.05799 22.250014 29.074886 30.063493 7.6116618 -455.05799 0 Loop time of 0.045414 on 1 procs for 22 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 = -455.057700776 -455.05798778 -455.05798778 Force two-norm initial, final = 0.210088 0.0555555 Force max component initial, final = 0.203411 0.0370765 Final line search alpha, max atom move = 2.57277e-06 9.53896e-08 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028606 | 0.028606 | 0.028606 | 0.0 | 62.99 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 26.56 Comm | 0.00174 | 0.00174 | 0.00174 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.002975 | | | 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: 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 = 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 : 82155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82155 -455.05651 -455.05651 31.356588 32.672032 30.280316 31.117417 -455.05651 0 82156 -455.05651 -455.05651 31.356588 32.672032 30.280316 31.117417 -455.05651 0 Loop time of 0.0179451 on 1 procs for 1 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 = -455.056510871 -455.056510871 -455.056510871 Force two-norm initial, final = 0.0691831 0.0691831 Force max component initial, final = 0.0402921 0.0402921 Final line search alpha, max atom move = 1.89352e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01489 | 0.01489 | 0.01489 | 0.0 | 82.98 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 4.84 Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001623 | | | 9.04 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: 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 : 82156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82156 -455.06278 -455.06278 -4.3687064 35.694075 16.696831 -65.497025 -455.06278 0 82171 -455.06285 -455.06285 24.127209 15.768132 12.145979 44.467517 -455.06285 0 Loop time of 0.0345042 on 1 procs for 15 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 = -455.062777009 -455.062847177 -455.062847177 Force two-norm initial, final = 0.0994824 0.0613709 Force max component initial, final = 0.0807729 0.054842 Final line search alpha, max atom move = 2.78232e-06 1.52588e-07 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02327 | 0.02327 | 0.02327 | 0.0 | 67.44 Neigh | 0.0075493 | 0.0075493 | 0.0075493 | 0.0 | 21.88 Comm | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002363 | | | 6.85 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: 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 = 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 : 82171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82171 -455.07694 -455.07694 -56.009727 16.750747 -15.606207 -169.17372 -455.07694 0 82200 -455.07728 -455.07728 -2.470828 -7.7959671 2.8732838 -2.4898007 -455.07728 0 82216 -455.07731 -455.07731 13.668776 9.9654745 17.566035 13.474819 -455.07731 0 Loop time of 0.056282 on 1 procs for 45 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 = -455.076939998 -455.077309855 -455.077309855 Force two-norm initial, final = 0.218973 0.0319837 Force max component initial, final = 0.208624 0.0216609 Final line search alpha, max atom move = 8.01482e-06 1.73608e-07 Iterations, force evaluations = 45 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04342 | 0.04342 | 0.04342 | 0.0 | 77.15 Neigh | 0.0065925 | 0.0065925 | 0.0065925 | 0.0 | 11.71 Comm | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 3.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.11 Other | | 0.004313 | | | 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82216 -455.0998 -455.0998 -112.12785 5.2338851 -25.106102 -316.51134 -455.0998 0 82230 -455.10049 -455.10049 18.394634 33.068234 26.593087 -4.477419 -455.10049 0 Loop time of 0.032459 on 1 procs for 14 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.0998015 -455.100488204 -455.100488204 Force two-norm initial, final = 0.401503 0.0552405 Force max component initial, final = 0.390291 0.0407691 Final line search alpha, max atom move = 2.93828e-06 1.19791e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024178 | 0.024178 | 0.024178 | 0.0 | 74.49 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 14.42 Comm | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002467 | | | 7.60 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: 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 : 82230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82230 -455.13189 -455.13189 -153.36508 16.237438 -30.826226 -445.50646 -455.13189 0 82240 -455.13307 -455.13307 42.991888 47.538691 53.27368 28.163292 -455.13307 0 Loop time of 0.0287561 on 1 procs for 10 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 = -455.131886669 -455.133071771 -455.133071771 Force two-norm initial, final = 0.565814 0.109398 Force max component initial, final = 0.549287 0.0656702 Final line search alpha, max atom move = 8.90759e-07 5.84964e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02088 | 0.02088 | 0.02088 | 0.0 | 72.61 Neigh | 0.0047402 | 0.0047402 | 0.0047402 | 0.0 | 16.48 Comm | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002093 | | | 7.28 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: 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 : 82240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82240 -455.17308 -455.17308 -170.59844 13.060941 -16.455741 -508.40051 -455.17308 0 82289 -455.17823 -455.17823 -1.4845563 -10.116646 5.9528925 -0.28991501 -455.17823 0 Loop time of 0.07655 on 1 procs for 49 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 = -455.17307604 -455.178229941 -455.178229941 Force two-norm initial, final = 0.657826 0.0299669 Force max component initial, final = 0.626729 0.0124671 Final line search alpha, max atom move = 1.3435e-05 1.67495e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052009 | 0.052009 | 0.052009 | 0.0 | 67.94 Neigh | 0.016541 | 0.016541 | 0.016541 | 0.0 | 21.61 Comm | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.005157 | | | 6.74 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: 15600 ave 15600 max 15600 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 : 82289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82289 -455.23103 -455.23103 -258.47772 -53.547621 -74.039596 -647.84593 -455.23103 0 82300 -455.23353 -455.23353 -155.36555 -447.99697 74.138062 -92.237734 -455.23353 0 82373 -455.23589 -455.23589 -1.0770161 -6.7409047 -3.1882166 6.698073 -455.23589 0 Loop time of 0.127093 on 1 procs for 84 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 = -455.231031888 -455.235891876 -455.235891876 Force two-norm initial, final = 0.827067 0.0186807 Force max component initial, final = 0.798451 0.00830465 Final line search alpha, max atom move = 3.05176e-05 2.53438e-07 Iterations, force evaluations = 84 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083152 | 0.083152 | 0.083152 | 0.0 | 65.43 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 24.25 Comm | 0.004797 | 0.004797 | 0.004797 | 0.0 | 3.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.08 Other | | 0.008204 | | | 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: 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 = 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 : 82373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82373 -455.30026 -455.30026 -282.61803 -37.763035 -88.345604 -721.74546 -455.30026 0 82400 -455.30432 -455.30432 18.954403 -70.373375 39.993401 87.243183 -455.30432 0 82442 -455.30509 -455.30509 9.5907762 20.426364 13.506295 -5.1603303 -455.30509 0 Loop time of 0.102413 on 1 procs for 69 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 = -455.300256099 -455.305091078 -455.305091078 Force two-norm initial, final = 0.923597 0.0387115 Force max component initial, final = 0.889295 0.0251566 Final line search alpha, max atom move = 6.06552e-06 1.52588e-07 Iterations, force evaluations = 69 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065156 | 0.065156 | 0.065156 | 0.0 | 63.62 Neigh | 0.02652 | 0.02652 | 0.02652 | 0.0 | 25.89 Comm | 0.0039537 | 0.0039537 | 0.0039537 | 0.0 | 3.86 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.12 Other | | 0.006644 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 82442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82442 -455.37744 -455.37744 -277.60412 13.335215 -70.79521 -775.35236 -455.37744 0 82493 -455.38381 -455.38381 9.6243568 -9.1980398 14.710947 23.360164 -455.38381 0 Loop time of 0.0776889 on 1 procs for 51 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 = -455.377441466 -455.383807282 -455.383807282 Force two-norm initial, final = 0.992491 0.0444475 Force max component initial, final = 0.955084 0.0287843 Final line search alpha, max atom move = 3.45847e-06 9.95495e-08 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052374 | 0.052374 | 0.052374 | 0.0 | 67.42 Neigh | 0.0169 | 0.0169 | 0.0169 | 0.0 | 21.75 Comm | 0.0028408 | 0.0028408 | 0.0028408 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.12 Other | | 0.005479 | | | 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: 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 = 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 : 82493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82493 -455.46173 -455.46173 -283.09808 -10.037981 -63.471429 -775.78482 -455.46173 0 82500 -455.46542 -455.46542 -76.682411 -50.276775 34.749659 -214.52012 -455.46542 0 82600 -455.46991 -455.46991 -98.312899 -152.09797 -97.572823 -45.2679 -455.46991 0 82603 -455.46993 -455.46993 51.226996 39.678879 67.009681 46.992427 -455.46993 0 Loop time of 0.143842 on 1 procs for 110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.46173151 -455.469934647 -455.469934647 Force two-norm initial, final = 0.989039 0.112585 Force max component initial, final = 0.95535 0.0824965 Final line search alpha, max atom move = 7.48317e-07 6.17335e-08 Iterations, force evaluations = 110 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097245 | 0.097245 | 0.097245 | 0.0 | 67.61 Neigh | 0.03108 | 0.03108 | 0.03108 | 0.0 | 21.61 Comm | 0.005208 | 0.005208 | 0.005208 | 0.0 | 3.62 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.11 Other | | 0.01012 | | | 7.04 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 = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82603 -455.54982 -455.54982 -250.15047 9.9761715 1.9644345 -762.392 -455.54982 0 82631 -455.55566 -455.55566 -15.75978 -22.191378 -6.9453731 -18.142589 -455.55566 0 Loop time of 0.0483198 on 1 procs for 28 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 = -455.549818128 -455.555662057 -455.555662057 Force two-norm initial, final = 0.973945 0.0500487 Force max component initial, final = 0.938576 0.0273052 Final line search alpha, max atom move = 4.76902e-06 1.30219e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034282 | 0.034282 | 0.034282 | 0.0 | 70.95 Neigh | 0.0088203 | 0.0088203 | 0.0088203 | 0.0 | 18.25 Comm | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003485 | | | 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 = 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 : 82631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82631 -455.63132 -455.63132 -317.31333 -106.27835 -52.148735 -793.51291 -455.63132 0 82700 -455.63917 -455.63917 16.622325 28.620192 38.611427 -17.364642 -455.63917 0 82726 -455.63942 -455.63942 12.024872 6.961029 -19.298224 48.41181 -455.63942 0 Loop time of 0.148377 on 1 procs for 95 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 = -455.631321173 -455.639419351 -455.639419351 Force two-norm initial, final = 1.02003 0.0681951 Force max component initial, final = 0.97668 0.0596098 Final line search alpha, max atom move = 1.72922e-06 1.03079e-07 Iterations, force evaluations = 95 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087057 | 0.087057 | 0.087057 | 0.0 | 58.67 Neigh | 0.046003 | 0.046003 | 0.046003 | 0.0 | 31.00 Comm | 0.005831 | 0.005831 | 0.005831 | 0.0 | 3.93 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.08 Other | | 0.009348 | | | 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 = 109 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82726 -455.70828 -455.70828 -282.10733 -141.73774 -35.905528 -668.67873 -455.70828 0 82800 -455.71399 -455.71399 5.2159126 4.3333266 4.2240893 7.0903217 -455.71399 0 82801 -455.71399 -455.71399 5.2159126 4.3333266 4.2240893 7.0903217 -455.71399 0 Loop time of 0.11675 on 1 procs for 75 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 = -455.708284416 -455.713989564 -455.713989564 Force two-norm initial, final = 0.870712 0.0222198 Force max component initial, final = 0.822808 0.00872723 Final line search alpha, max atom move = 1.52588e-05 1.33167e-07 Iterations, force evaluations = 75 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077549 | 0.077549 | 0.077549 | 0.0 | 66.42 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 22.54 Comm | 0.0042744 | 0.0042744 | 0.0042744 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.09 Other | | 0.008482 | | | 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: 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 : 82801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82801 -455.76977 -455.76977 -256.34943 -200.75271 24.509489 -592.80507 -455.76977 0 82853 -455.77381 -455.77381 25.324525 18.318406 34.077299 23.577869 -455.77381 0 Loop time of 0.074856 on 1 procs for 52 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 = -455.769768561 -455.773807927 -455.773807927 Force two-norm initial, final = 0.794304 0.0664278 Force max component initial, final = 0.729286 0.0419059 Final line search alpha, max atom move = 1.8206e-06 7.62939e-08 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051548 | 0.051548 | 0.051548 | 0.0 | 68.86 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 20.42 Comm | 0.0026534 | 0.0026534 | 0.0026534 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.11 Other | | 0.005287 | | | 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: 15600 ave 15600 max 15600 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 : 82853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82853 -455.8127 -455.8127 -176.49419 -219.68394 102.76928 -412.5679 -455.8127 0 82876 -455.814 -455.814 16.97122 37.063008 -9.5753432 23.425996 -455.814 0 Loop time of 0.039202 on 1 procs for 23 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 = -455.812699205 -455.813997744 -455.813997744 Force two-norm initial, final = 0.602651 0.0614709 Force max component initial, final = 0.507451 0.0455877 Final line search alpha, max atom move = 2.34014e-06 1.06682e-07 Iterations, force evaluations = 23 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026388 | 0.026388 | 0.026388 | 0.0 | 67.31 Neigh | 0.0087376 | 0.0087376 | 0.0087376 | 0.0 | 22.29 Comm | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002594 | | | 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: 15600 ave 15600 max 15600 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82876 -455.83187 -455.83187 -97.250178 -194.89659 106.32718 -203.18112 -455.83187 0 82881 -455.83196 -455.83196 45.232979 62.633265 71.89726 1.168411 -455.83196 0 Loop time of 0.0211239 on 1 procs for 5 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 = -455.831872054 -455.831957316 -455.831957316 Force two-norm initial, final = 0.375322 0.131919 Force max component initial, final = 0.249877 0.0883934 Final line search alpha, max atom move = 4.53701e-07 4.01042e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016629 | 0.016629 | 0.016629 | 0.0 | 78.72 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 9.88 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001696 | | | 8.03 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 = 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 : 82881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82881 -455.82972 -455.82972 31.164968 -122.00599 226.70404 -11.203145 -455.82972 0 82885 -455.82981 -455.82981 34.01606 43.483951 14.180589 44.383642 -455.82981 0 Loop time of 0.019166 on 1 procs for 4 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.829719712 -455.829808291 -455.829808291 Force two-norm initial, final = 0.322619 0.0986371 Force max component initial, final = 0.278783 0.0545828 Final line search alpha, max atom move = 7.10269e-07 3.87685e-08 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016943 | 0.016943 | 0.016943 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001663 | | | 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: 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 : 82885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82885 -455.81187 -455.81187 112.63763 -81.97491 201.3825 218.5053 -455.81187 0 82897 -455.81204 -455.81204 11.641066 9.0057549 16.769069 9.1483757 -455.81204 0 Loop time of 0.031795 on 1 procs for 12 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 = -455.811870111 -455.812038562 -455.812038562 Force two-norm initial, final = 0.380077 0.0373629 Force max component initial, final = 0.2687 0.0206191 Final line search alpha, max atom move = 7.40032e-06 1.52588e-07 Iterations, force evaluations = 12 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023633 | 0.023633 | 0.023633 | 0.0 | 74.33 Neigh | 0.0047505 | 0.0047505 | 0.0047505 | 0.0 | 14.94 Comm | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002342 | | | 7.37 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: 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 : 82897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82897 -455.78314 -455.78314 160.94611 -69.633069 225.7189 326.7525 -455.78314 0 82900 -455.78321 -455.78321 34.137241 38.809705 50.337284 13.264732 -455.78321 0 82909 -455.78367 -455.78367 24.367599 18.73633 19.914354 34.452113 -455.78367 0 Loop time of 0.0256131 on 1 procs for 12 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 = -455.783142511 -455.783674769 -455.783674769 Force two-norm initial, final = 0.503375 0.0633833 Force max component initial, final = 0.401838 0.042364 Final line search alpha, max atom move = 1.56923e-06 6.6479e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01836 | 0.01836 | 0.01836 | 0.0 | 71.68 Neigh | 0.0045521 | 0.0045521 | 0.0045521 | 0.0 | 17.77 Comm | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 3.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001765 | | | 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82909 -455.80987 -455.80987 -102.92451 -24.770158 -40.950713 -243.05266 -455.80987 0 82924 -455.81057 -455.81057 21.909523 -36.051419 75.954914 25.825075 -455.81057 0 Loop time of 0.033757 on 1 procs for 15 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 = -455.809873663 -455.810574739 -455.810574739 Force two-norm initial, final = 0.3232 0.110203 Force max component initial, final = 0.29893 0.093411 Final line search alpha, max atom move = 8.80891e-07 8.22849e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023109 | 0.023109 | 0.023109 | 0.0 | 68.46 Neigh | 0.00722 | 0.00722 | 0.00722 | 0.0 | 21.39 Comm | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002224 | | | 6.59 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: 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 = 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 : 82924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82924 -455.77928 -455.77928 207.39271 -89.338836 304.50208 407.01489 -455.77928 0 82937 -455.78015 -455.78015 28.117425 22.500836 24.30076 37.550678 -455.78015 0 Loop time of 0.0336678 on 1 procs for 13 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.779283725 -455.78015227 -455.78015227 Force two-norm initial, final = 0.645416 0.071372 Force max component initial, final = 0.500546 0.0461734 Final line search alpha, max atom move = 1.65234e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02351 | 0.02351 | 0.02351 | 0.0 | 69.83 Neigh | 0.0066128 | 0.0066128 | 0.0066128 | 0.0 | 19.64 Comm | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.32 Other | | 0.002276 | | | 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 = 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 : 82937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82937 -455.74775 -455.74775 215.2977 -30.920296 237.31665 439.49676 -455.74775 0 82957 -455.749 -455.749 14.020633 14.497381 16.672472 10.892047 -455.749 0 Loop time of 0.0432229 on 1 procs for 20 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 = -455.747750368 -455.749003669 -455.749003669 Force two-norm initial, final = 0.625887 0.0401645 Force max component initial, final = 0.540553 0.0205073 Final line search alpha, max atom move = 7.44065e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029255 | 0.029255 | 0.029255 | 0.0 | 67.68 Neigh | 0.009352 | 0.009352 | 0.009352 | 0.0 | 21.64 Comm | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.003036 | | | 7.02 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 = 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 : 82957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82957 -455.7195 -455.7195 182.09402 -40.518444 200.61693 386.18357 -455.7195 0 82980 -455.72092 -455.72092 22.315487 7.4038541 13.338334 46.204273 -455.72092 0 Loop time of 0.040427 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 = -455.719504662 -455.720915082 -455.720915082 Force two-norm initial, final = 0.550091 0.0653928 Force max component initial, final = 0.475043 0.0568289 Final line search alpha, max atom move = 1.71765e-06 9.76122e-08 Iterations, force evaluations = 23 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029236 | 0.029236 | 0.029236 | 0.0 | 72.32 Neigh | 0.0069089 | 0.0069089 | 0.0069089 | 0.0 | 17.09 Comm | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.002896 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 82980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82980 -455.69775 -455.69775 157.71133 -39.596267 155.38389 357.34638 -455.69775 0 83000 -455.69862 -455.69862 -238.03662 -264.56117 -277.69601 -171.85267 -455.69862 0 83010 -455.69878 -455.69878 32.390922 0.38473411 -4.613379 101.40141 -455.69878 0 Loop time of 0.044333 on 1 procs for 30 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 = -455.697747032 -455.698776196 -455.698776196 Force two-norm initial, final = 0.489249 0.128755 Force max component initial, final = 0.439617 0.124737 Final line search alpha, max atom move = 5.98831e-07 7.46963e-08 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031185 | 0.031185 | 0.031185 | 0.0 | 70.34 Neigh | 0.0086677 | 0.0086677 | 0.0086677 | 0.0 | 19.55 Comm | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 3.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.002877 | | | 6.49 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: 15624 ave 15624 max 15624 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 : 83010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83010 -455.68372 -455.68372 130.05821 -29.178168 90.336537 329.01627 -455.68372 0 83045 -455.68439 -455.68439 20.994116 31.555092 11.029839 20.397416 -455.68439 0 Loop time of 0.0461192 on 1 procs for 35 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 = -455.683720002 -455.684388159 -455.684388159 Force two-norm initial, final = 0.429144 0.0515573 Force max component initial, final = 0.404799 0.0388315 Final line search alpha, max atom move = 2.59483e-06 1.00761e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032985 | 0.032985 | 0.032985 | 0.0 | 71.52 Neigh | 0.0084682 | 0.0084682 | 0.0084682 | 0.0 | 18.36 Comm | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003033 | | | 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: 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 = 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 : 83045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83045 -455.67861 -455.67861 77.285835 25.809722 54.294606 151.75318 -455.67861 0 83083 -455.67898 -455.67898 20.519309 2.2766891 5.6985226 53.582714 -455.67898 0 Loop time of 0.0633709 on 1 procs for 38 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 = -455.67860745 -455.678984254 -455.678984254 Force two-norm initial, final = 0.204709 0.0681231 Force max component initial, final = 0.18672 0.065929 Final line search alpha, max atom move = 1.72784e-06 1.13915e-07 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040088 | 0.040088 | 0.040088 | 0.0 | 63.26 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 26.63 Comm | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.07 Other | | 0.003948 | | | 6.23 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: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 83083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83083 -455.68258 -455.68258 34.287275 21.167868 -3.0455468 84.739504 -455.68258 0 83085 -455.68258 -455.68258 -7.5684389 -17.241199 -37.845545 32.381427 -455.68258 0 Loop time of 0.023495 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 = -455.682577223 -455.68257787 -455.68257787 Force two-norm initial, final = 0.109407 0.0678881 Force max component initial, final = 0.10427 0.0465691 Final line search alpha, max atom move = 1.63359e-06 7.60748e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018602 | 0.018602 | 0.018602 | 0.0 | 79.17 Neigh | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 8.86 Comm | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002004 | | | 8.53 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83085 -455.69483 -455.69483 -35.489851 23.002141 -96.685279 -32.786414 -455.69483 0 83098 -455.69498 -455.69498 30.088591 29.906681 33.120491 27.238602 -455.69498 0 Loop time of 0.024256 on 1 procs for 13 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 = -455.694833697 -455.69497845 -455.69497845 Force two-norm initial, final = 0.13858 0.0654603 Force max component initial, final = 0.118972 0.040757 Final line search alpha, max atom move = 2.44513e-06 9.96563e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020897 | 0.020897 | 0.020897 | 0.0 | 86.15 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 3.13 Comm | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001863 | | | 7.68 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 = 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 : 83098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83098 -455.71471 -455.71471 -38.391155 83.880943 -71.863078 -127.19133 -455.71471 0 83100 -455.71474 -455.71474 -26.674009 -38.320904 -36.96899 -4.7321321 -455.71474 0 83113 -455.71502 -455.71502 19.378898 30.60842 33.087781 -5.5595058 -455.71502 0 Loop time of 0.0342071 on 1 procs for 15 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 = -455.714705033 -455.715015179 -455.715015179 Force two-norm initial, final = 0.218029 0.0594903 Force max component initial, final = 0.156503 0.0407142 Final line search alpha, max atom move = 1.99625e-06 8.12758e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023381 | 0.023381 | 0.023381 | 0.0 | 68.35 Neigh | 0.0073075 | 0.0073075 | 0.0073075 | 0.0 | 21.36 Comm | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 3.68 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 | | 0.002213 | | | 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: 15600 ave 15600 max 15600 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 : 83113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83113 -455.74018 -455.74018 -86.688754 87.213415 -111.41802 -235.86166 -455.74018 0 83126 -455.74084 -455.74084 6.1657148 7.5499859 41.154997 -30.207839 -455.74084 0 Loop time of 0.0318639 on 1 procs for 13 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 = -455.740182913 -455.740839275 -455.740839275 Force two-norm initial, final = 0.351042 0.0710213 Force max component initial, final = 0.290204 0.050639 Final line search alpha, max atom move = 1.50662e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023578 | 0.023578 | 0.023578 | 0.0 | 73.99 Neigh | 0.0048883 | 0.0048883 | 0.0048883 | 0.0 | 15.34 Comm | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002291 | | | 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: 15600 ave 15600 max 15600 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 : 83126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83126 -455.76901 -455.76901 -130.09031 56.969327 -134.17097 -313.0693 -455.76901 0 83136 -455.76993 -455.76993 133.67147 111.1473 140.70339 149.16371 -455.76993 0 Loop time of 0.0288069 on 1 procs for 10 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 = -455.769008324 -455.769930557 -455.769930557 Force two-norm initial, final = 0.437538 0.289904 Force max component initial, final = 0.385175 0.183538 Final line search alpha, max atom move = 8.60637e-08 1.5796e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021949 | 0.021949 | 0.021949 | 0.0 | 76.19 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 12.76 Comm | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002174 | | | 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 = 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 : 83136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83136 -455.798 -455.798 -16.633117 152.16775 -52.66704 -149.40006 -455.798 0 83157 -455.79964 -455.79964 44.410189 62.192961 5.9526821 65.084925 -455.79964 0 Loop time of 0.0397398 on 1 procs for 21 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 = -455.797998727 -455.799635978 -455.799635978 Force two-norm initial, final = 0.294297 0.117288 Force max component initial, final = 0.187184 0.0800719 Final line search alpha, max atom move = 8.3186e-07 6.66086e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028666 | 0.028666 | 0.028666 | 0.0 | 72.13 Neigh | 0.007021 | 0.007021 | 0.007021 | 0.0 | 17.67 Comm | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002645 | | | 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83157 -455.8243 -455.8243 -92.566211 113.32961 -191.0832 -199.94504 -455.8243 0 83169 -455.82529 -455.82529 46.592458 50.844663 47.470417 41.462296 -455.82529 0 Loop time of 0.0321329 on 1 procs for 12 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 = -455.824300714 -455.825289504 -455.825289504 Force two-norm initial, final = 0.387436 0.106261 Force max component initial, final = 0.245944 0.0625214 Final line search alpha, max atom move = 9.21228e-07 5.75965e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024714 | 0.024714 | 0.024714 | 0.0 | 76.91 Neigh | 0.0040271 | 0.0040271 | 0.0040271 | 0.0 | 12.53 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002351 | | | 7.32 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: 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 : 83169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83169 -455.84205 -455.84205 -41.422981 142.79953 -135.67078 -131.3977 -455.84205 0 83181 -455.84265 -455.84265 27.428234 17.704144 0.16668746 64.41387 -455.84265 0 Loop time of 0.031574 on 1 procs for 12 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 = -455.842049938 -455.842654743 -455.842654743 Force two-norm initial, final = 0.3031 0.0915923 Force max component initial, final = 0.175636 0.0792344 Final line search alpha, max atom move = 9.6289e-07 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023146 | 0.023146 | 0.023146 | 0.0 | 73.31 Neigh | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 16.17 Comm | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.11 Other | | 0.002228 | | | 7.06 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: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83181 -455.84627 -455.84627 20.70949 177.54539 -154.62657 39.209646 -455.84627 0 83192 -455.84672 -455.84672 45.808663 28.322106 66.067988 43.035896 -455.84672 0 Loop time of 0.0279472 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 = -455.846267172 -455.846723364 -455.846723364 Force two-norm initial, final = 0.296841 0.110189 Force max component initial, final = 0.218362 0.0812802 Final line search alpha, max atom move = 9.38653e-07 7.62939e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022397 | 0.022397 | 0.022397 | 0.0 | 80.14 Neigh | 0.002635 | 0.002635 | 0.002635 | 0.0 | 9.43 Comm | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.00206 | | | 7.37 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: 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 : 83192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83192 -455.8316 -455.8316 135.30274 253.55255 -53.860016 206.2157 -455.8316 0 83200 -455.83211 -455.83211 48.670991 59.352947 -63.33355 149.99358 -455.83211 0 83207 -455.83213 -455.83213 19.055283 -1.8231898 -17.324295 76.313335 -455.83213 0 Loop time of 0.0343492 on 1 procs for 15 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 = -455.83160024 -455.832133102 -455.832133102 Force two-norm initial, final = 0.416563 0.101763 Force max component initial, final = 0.311837 0.0938598 Final line search alpha, max atom move = 9.62009e-07 9.0294e-08 Iterations, force evaluations = 15 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025194 | 0.025194 | 0.025194 | 0.0 | 73.35 Neigh | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 16.86 Comm | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 3.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002209 | | | 6.43 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: 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 : 83207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83207 -455.79568 -455.79568 197.4137 243.10321 -90.579699 439.71757 -455.79568 0 83229 -455.79666 -455.79666 6.6787723 3.2182791 5.4335531 11.384485 -455.79666 0 Loop time of 0.0410559 on 1 procs for 22 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 = -455.795680698 -455.796662918 -455.796662918 Force two-norm initial, final = 0.63711 0.0237831 Force max component initial, final = 0.540834 0.014 Final line search alpha, max atom move = 2.17983e-05 3.05176e-07 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030066 | 0.030066 | 0.030066 | 0.0 | 73.23 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 16.62 Comm | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002796 | | | 6.81 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: 15624 ave 15624 max 15624 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 : 83229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83229 -455.73803 -455.73803 255.76176 226.48427 -27.146283 567.9473 -455.73803 0 83300 -455.74122 -455.74122 -1.6332975 -0.85006821 0.84291039 -4.8927346 -455.74122 0 83309 -455.74122 -455.74122 -0.1668834 -1.3145814 -1.8920429 2.7059741 -455.74122 0 Loop time of 0.10738 on 1 procs for 80 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 = -455.738032988 -455.741223958 -455.741223958 Force two-norm initial, final = 0.779362 0.0048204 Force max component initial, final = 0.698633 0.003328 Final line search alpha, max atom move = 0.000488281 1.625e-06 Iterations, force evaluations = 80 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069983 | 0.069983 | 0.069983 | 0.0 | 65.17 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 24.95 Comm | 0.0038805 | 0.0038805 | 0.0038805 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.09 Other | | 0.006617 | | | 6.16 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: 15624 ave 15624 max 15624 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 = 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 : 83309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83309 -455.66499 -455.66499 292.20246 163.41523 1.6991532 711.49298 -455.66499 0 83344 -455.66928 -455.66928 56.524316 32.185014 78.183521 59.204414 -455.66928 0 Loop time of 0.0495911 on 1 procs for 35 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 = -455.664993278 -455.669275386 -455.669275386 Force two-norm initial, final = 0.930619 0.128619 Force max component initial, final = 0.875353 0.0962254 Final line search alpha, max atom move = 4.77463e-07 4.5944e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035237 | 0.035237 | 0.035237 | 0.0 | 71.06 Neigh | 0.0095811 | 0.0095811 | 0.0095811 | 0.0 | 19.32 Comm | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003064 | | | 6.18 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 = 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 : 83344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83344 -455.57992 -455.57992 372.25379 127.26987 110.21682 879.27469 -455.57992 0 83398 -455.58657 -455.58657 28.337933 26.926473 29.590397 28.496928 -455.58657 0 Loop time of 0.0857399 on 1 procs for 54 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 = -455.579924853 -455.586572866 -455.586572866 Force two-norm initial, final = 1.13857 0.065139 Force max component initial, final = 1.08195 0.0364215 Final line search alpha, max atom move = 2.25895e-06 8.22742e-08 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057245 | 0.057245 | 0.057245 | 0.0 | 66.77 Neigh | 0.019694 | 0.019694 | 0.019694 | 0.0 | 22.97 Comm | 0.003036 | 0.003036 | 0.003036 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.005692 | | | 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 = 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 : 83398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83398 -455.49155 -455.49155 350.17314 59.435529 86.346688 904.73719 -455.49155 0 83400 -455.492 -455.492 -83.376086 -53.581082 -38.351925 -158.19525 -455.492 0 83434 -455.49786 -455.49786 4.3798845 6.5204463 -9.8174629 16.43667 -455.49786 0 Loop time of 0.0623739 on 1 procs for 36 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 = -455.491545062 -455.497861416 -455.497861416 Force two-norm initial, final = 1.15771 0.0402299 Force max component initial, final = 1.11355 0.0202238 Final line search alpha, max atom move = 5.3873e-06 1.08952e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041044 | 0.041044 | 0.041044 | 0.0 | 65.80 Neigh | 0.01517 | 0.01517 | 0.01517 | 0.0 | 24.32 Comm | 0.0021799 | 0.0021799 | 0.0021799 | 0.0 | 3.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.003911 | | | 6.27 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 = 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 : 83434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83434 -455.40114 -455.40114 324.27635 -6.2840388 61.910107 917.20298 -455.40114 0 83477 -455.40929 -455.40929 46.950128 75.934628 44.875463 20.040293 -455.40929 0 Loop time of 0.0722899 on 1 procs for 43 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 = -455.401138078 -455.409289891 -455.409289891 Force two-norm initial, final = 1.17354 0.115403 Force max component initial, final = 1.12918 0.0935385 Final line search alpha, max atom move = 8.15642e-07 7.62939e-08 Iterations, force evaluations = 43 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047385 | 0.047385 | 0.047385 | 0.0 | 65.55 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 23.84 Comm | 0.002933 | 0.002933 | 0.002933 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004682 | | | 6.48 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: 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 = 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 : 83477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83477 -455.31785 -455.31785 358.71758 51.837374 124.27067 900.04469 -455.31785 0 83500 -455.32383 -455.32383 -27.801145 -42.404742 -35.235145 -5.7635481 -455.32383 0 83585 -455.32676 -455.32676 35.84175 64.910524 43.402751 -0.78802426 -455.32676 0 Loop time of 0.153067 on 1 procs for 108 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 = -455.317848136 -455.32675675 -455.32675675 Force two-norm initial, final = 1.15586 0.0977278 Force max component initial, final = 1.10831 0.0799743 Final line search alpha, max atom move = 9.53981e-07 7.62939e-08 Iterations, force evaluations = 108 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10207 | 0.10207 | 0.10207 | 0.0 | 66.68 Neigh | 0.035318 | 0.035318 | 0.035318 | 0.0 | 23.07 Comm | 0.0055718 | 0.0055718 | 0.0055718 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.10 Other | | 0.009944 | | | 6.50 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: 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 = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83585 -455.24574 -455.24574 339.67215 64.660133 123.8318 830.52453 -455.24574 0 83600 -455.25035 -455.25035 107.10507 -33.29372 220.6738 133.93514 -455.25035 0 83656 -455.2518 -455.2518 52.041677 75.886054 41.759213 38.479764 -455.2518 0 Loop time of 0.10956 on 1 procs for 71 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 = -455.245735006 -455.251801984 -455.251801984 Force two-norm initial, final = 1.06887 0.119466 Force max component initial, final = 1.02298 0.0935157 Final line search alpha, max atom move = 6.85758e-07 6.41292e-08 Iterations, force evaluations = 71 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069083 | 0.069083 | 0.069083 | 0.0 | 63.05 Neigh | 0.02961 | 0.02961 | 0.02961 | 0.0 | 27.03 Comm | 0.0040889 | 0.0040889 | 0.0040889 | 0.0 | 3.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.09 Other | | 0.006663 | | | 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: 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 = 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 : 83656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83656 -455.18437 -455.18437 338.72996 104.48004 119.03402 792.67582 -455.18437 0 83687 -455.18814 -455.18814 -1.7064256 -12.910284 -9.8796306 17.670638 -455.18814 0 Loop time of 0.05616 on 1 procs for 31 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 = -455.18436744 -455.188137875 -455.188137875 Force two-norm initial, final = 1.01961 0.0413632 Force max component initial, final = 0.976617 0.0217671 Final line search alpha, max atom move = 3.7329e-06 8.12546e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036758 | 0.036758 | 0.036758 | 0.0 | 65.45 Neigh | 0.01367 | 0.01367 | 0.01367 | 0.0 | 24.34 Comm | 0.002131 | 0.002131 | 0.002131 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003563 | | | 6.34 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: 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 = 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 : 83687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83687 -455.13326 -455.13326 254.28185 20.235387 60.797095 681.81308 -455.13326 0 83700 -455.1366 -455.1366 -642.12471 -788.16777 -596.10124 -542.10512 -455.1366 0 83768 -455.13896 -455.13896 18.813882 15.003578 6.5166962 34.921371 -455.13896 0 Loop time of 0.118891 on 1 procs for 81 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 = -455.133259263 -455.138958574 -455.138958574 Force two-norm initial, final = 0.871875 0.0513571 Force max component initial, final = 0.840265 0.0430321 Final line search alpha, max atom move = 3.59568e-06 1.54729e-07 Iterations, force evaluations = 81 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076468 | 0.076468 | 0.076468 | 0.0 | 64.32 Neigh | 0.03044 | 0.03044 | 0.03044 | 0.0 | 25.60 Comm | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 3.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.09 Other | | 0.007508 | | | 6.31 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: 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 = 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 : 83768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83768 -455.09948 -455.09948 221.10138 38.344352 63.60419 561.35559 -455.09948 0 83787 -455.1011 -455.1011 2.0673727 -7.517343 -11.236344 24.955805 -455.1011 0 Loop time of 0.0425022 on 1 procs for 19 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 = -455.099480294 -455.101096971 -455.101096971 Force two-norm initial, final = 0.713287 0.0431807 Force max component initial, final = 0.691983 0.0307583 Final line search alpha, max atom move = 4.96086e-06 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028219 | 0.028219 | 0.028219 | 0.0 | 66.39 Neigh | 0.0099494 | 0.0099494 | 0.0099494 | 0.0 | 23.41 Comm | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.002795 | | | 6.57 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: 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 = 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 : 83787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83787 -455.07267 -455.07267 154.19248 3.8530611 31.538086 427.18629 -455.07267 0 83800 -455.07399 -455.07399 253.04896 252.15866 245.43254 261.5557 -455.07399 0 83821 -455.07454 -455.07454 45.013158 40.047636 22.424121 72.567717 -455.07454 0 Loop time of 0.0507121 on 1 procs for 34 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 = -455.072673412 -455.074538997 -455.074538997 Force two-norm initial, final = 0.542545 0.107573 Force max component initial, final = 0.526694 0.0894628 Final line search alpha, max atom move = 8.16162e-07 7.30161e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037914 | 0.037914 | 0.037914 | 0.0 | 74.76 Neigh | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 14.65 Comm | 0.0016806 | 0.0016806 | 0.0016806 | 0.0 | 3.31 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003631 | | | 7.16 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83821 -455.0567 -455.0567 145.01493 45.264642 50.0668 339.71334 -455.0567 0 83870 -455.05796 -455.05796 45.554969 39.32941 45.796425 51.539071 -455.05796 0 Loop time of 0.0636809 on 1 procs for 49 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 = -455.056695617 -455.057955792 -455.057955792 Force two-norm initial, final = 0.434197 0.0990597 Force max component initial, final = 0.418897 0.0635477 Final line search alpha, max atom move = 1.21854e-06 7.74355e-08 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04402 | 0.04402 | 0.04402 | 0.0 | 69.13 Neigh | 0.013495 | 0.013495 | 0.013495 | 0.0 | 21.19 Comm | 0.002213 | 0.002213 | 0.002213 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.10 Other | | 0.003887 | | | 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: 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 = 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 : 83870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83870 -455.04906 -455.04906 96.681428 41.948568 58.476314 189.6194 -455.04906 0 83889 -455.04922 -455.04922 13.457805 12.086165 5.5456856 22.741566 -455.04922 0 Loop time of 0.034313 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 = -455.049061261 -455.049218909 -455.049218909 Force two-norm initial, final = 0.253764 0.0356522 Force max component initial, final = 0.233841 0.0280443 Final line search alpha, max atom move = 5.02181e-06 1.40833e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023764 | 0.023764 | 0.023764 | 0.0 | 69.26 Neigh | 0.0070884 | 0.0070884 | 0.0070884 | 0.0 | 20.66 Comm | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.17 Other | | 0.002218 | | | 6.46 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 = 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 : 83889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83889 -455.04806 -455.04806 20.620471 15.357102 4.9471055 41.557207 -455.04806 0 83890 -455.04806 -455.04806 20.620471 15.357102 4.9471055 41.557207 -455.04806 0 Loop time of 0.012109 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 = -455.048057886 -455.048057886 -455.048057886 Force two-norm initial, final = 0.0577845 0.0577845 Force max component initial, final = 0.0512523 0.0512523 Final line search alpha, max atom move = 2.97719e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01016 | 0.01016 | 0.01016 | 0.0 | 83.91 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 5.81 Comm | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.14 Other | | 0.0008738 | | | 7.22 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: 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 : 83890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83890 -455.05439 -455.05439 -16.07163 19.202748 -9.0403867 -58.377251 -455.05439 0 83900 -455.05443 -455.05443 -17.851289 2.7917615 5.8637228 -62.209352 -455.05443 0 83904 -455.05443 -455.05443 -0.12089441 -3.7643226 -3.8013323 7.2029716 -455.05443 0 Loop time of 0.0273139 on 1 procs for 14 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 = -455.054387961 -455.054433916 -455.054433916 Force two-norm initial, final = 0.0793886 0.0172564 Force max component initial, final = 0.0719964 0.00888368 Final line search alpha, max atom move = 3.05176e-05 2.71109e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019532 | 0.019532 | 0.019532 | 0.0 | 71.51 Neigh | 0.0050738 | 0.0050738 | 0.0050738 | 0.0 | 18.58 Comm | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.001708 | | | 6.25 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: 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 = 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 : 83904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83904 -455.06837 -455.06837 -80.624055 -1.6348722 -31.593962 -208.64333 -455.06837 0 83924 -455.06868 -455.06868 7.0951769 -0.91726641 12.007155 10.195642 -455.06868 0 Loop time of 0.0371761 on 1 procs for 20 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 = -455.068370948 -455.068680179 -455.068680179 Force two-norm initial, final = 0.266681 0.0272242 Force max component initial, final = 0.257314 0.0148069 Final line search alpha, max atom move = 1.03052e-05 1.52588e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025464 | 0.025464 | 0.025464 | 0.0 | 68.50 Neigh | 0.0079374 | 0.0079374 | 0.0079374 | 0.0 | 21.35 Comm | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.002364 | | | 6.36 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: 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 = 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 : 83924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83924 -455.09091 -455.09091 -119.76215 -5.7127874 -30.496724 -323.07695 -455.09091 0 83978 -455.09183 -455.09183 -23.849161 -34.406199 -22.273896 -14.867389 -455.09183 0 Loop time of 0.0849109 on 1 procs for 54 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 = -455.090907619 -455.091831875 -455.091831875 Force two-norm initial, final = 0.409631 0.0543482 Force max component initial, final = 0.398408 0.0424205 Final line search alpha, max atom move = 2.6372e-06 1.11871e-07 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055252 | 0.055252 | 0.055252 | 0.0 | 65.07 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 24.59 Comm | 0.0032144 | 0.0032144 | 0.0032144 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005503 | | | 6.48 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: 15600 ave 15600 max 15600 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 = 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 : 83978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83978 -455.12338 -455.12338 -198.76984 -52.341195 -79.114964 -464.85336 -455.12338 0 84000 -455.12475 -455.12475 -11.348457 -0.45155756 -9.5699836 -24.023829 -455.12475 0 84009 -455.12485 -455.12485 44.939472 13.300724 48.216766 73.300925 -455.12485 0 Loop time of 0.065227 on 1 procs for 31 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 = -455.123383403 -455.124852519 -455.124852519 Force two-norm initial, final = 0.598525 0.111196 Force max component initial, final = 0.57318 0.0903947 Final line search alpha, max atom move = 8.44009e-07 7.62939e-08 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045699 | 0.045699 | 0.045699 | 0.0 | 70.06 Neigh | 0.012201 | 0.012201 | 0.012201 | 0.0 | 18.71 Comm | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.004899 | | | 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: 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 = 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 : 84009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84009 -455.16617 -455.16617 -176.64421 -23.892861 -22.312456 -483.72732 -455.16617 0 84033 -455.16887 -455.16887 39.89782 36.62531 39.900361 43.167789 -455.16887 0 Loop time of 0.054028 on 1 procs for 24 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 = -455.166169491 -455.168872094 -455.168872094 Force two-norm initial, final = 0.622964 0.0961972 Force max component initial, final = 0.596327 0.0532231 Final line search alpha, max atom move = 8.40479e-07 4.47329e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03524 | 0.03524 | 0.03524 | 0.0 | 65.22 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 24.60 Comm | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003464 | | | 6.41 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: 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 = 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 : 84033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84033 -455.22087 -455.22087 -219.76406 -11.592695 -39.510416 -608.18907 -455.22087 0 84087 -455.22636 -455.22636 35.737908 29.887755 40.280808 37.04516 -455.22636 0 Loop time of 0.0791781 on 1 procs for 54 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 = -455.220865112 -455.226359277 -455.226359277 Force two-norm initial, final = 0.775581 0.085022 Force max component initial, final = 0.749597 0.0496318 Final line search alpha, max atom move = 8.70651e-07 4.3212e-08 Iterations, force evaluations = 54 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056562 | 0.056562 | 0.056562 | 0.0 | 71.44 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 18.05 Comm | 0.0027039 | 0.0027039 | 0.0027039 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.08 Other | | 0.005556 | | | 7.02 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 = 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 : 84087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84087 -455.28993 -455.28993 -248.0028 -5.8226246 -44.25307 -693.93272 -455.28993 0 84100 -455.2934 -455.2934 -325.19923 -205.52917 -114.63889 -655.42965 -455.2934 0 84183 -455.29678 -455.29678 9.3932974 10.306041 16.926925 0.94692618 -455.29678 0 Loop time of 0.127202 on 1 procs for 96 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 = -455.289927589 -455.296780153 -455.296780153 Force two-norm initial, final = 0.882915 0.0389641 Force max component initial, final = 0.855046 0.0208508 Final line search alpha, max atom move = 7.31808e-06 1.52588e-07 Iterations, force evaluations = 96 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091496 | 0.091496 | 0.091496 | 0.0 | 71.93 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 17.48 Comm | 0.0043433 | 0.0043433 | 0.0043433 | 0.0 | 3.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.08 Other | | 0.009001 | | | 7.08 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: 15624 ave 15624 max 15624 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 = 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 : 84183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84183 -455.37018 -455.37018 -284.44014 1.2223031 -68.313372 -786.22936 -455.37018 0 84200 -455.3746 -455.3746 -135.71983 -333.95337 31.843503 -105.04964 -455.3746 0 84220 -455.37608 -455.37608 52.097905 52.492913 83.744836 20.055965 -455.37608 0 Loop time of 0.0617511 on 1 procs for 37 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 = -455.370177382 -455.376078316 -455.376078316 Force two-norm initial, final = 0.999678 0.128521 Force max component initial, final = 0.968507 0.103131 Final line search alpha, max atom move = 7.39775e-07 7.62939e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044365 | 0.044365 | 0.044365 | 0.0 | 71.85 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 17.10 Comm | 0.0021384 | 0.0021384 | 0.0021384 | 0.0 | 3.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.10 Other | | 0.004608 | | | 7.46 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 = 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 : 84220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84220 -455.45475 -455.45475 -248.74116 46.956202 2.3257332 -795.50541 -455.45475 0 84289 -455.46324 -455.46324 14.290984 38.894754 11.803839 -7.8256417 -455.46324 0 Loop time of 0.110763 on 1 procs for 69 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 = -455.45474573 -455.463237818 -455.463237818 Force two-norm initial, final = 1.01165 0.0621419 Force max component initial, final = 0.979636 0.047871 Final line search alpha, max atom move = 1.73787e-06 8.31937e-08 Iterations, force evaluations = 69 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07232 | 0.07232 | 0.07232 | 0.0 | 65.29 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 24.10 Comm | 0.0041103 | 0.0041103 | 0.0041103 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.08 Other | | 0.00755 | | | 6.82 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: 15624 ave 15624 max 15624 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 = 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 : 84289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84289 -455.54314 -455.54314 -295.53653 2.1493523 -59.66594 -829.093 -455.54314 0 84300 -455.54825 -455.54825 257.96444 229.11066 242.8211 301.96158 -455.54825 0 84314 -455.55017 -455.55017 20.679374 27.439357 28.397832 6.2009332 -455.55017 0 Loop time of 0.0475121 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 = -455.543140131 -455.550170797 -455.550170797 Force two-norm initial, final = 1.05969 0.0722265 Force max component initial, final = 1.02074 0.0349511 Final line search alpha, max atom move = 2.09731e-06 7.33032e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030993 | 0.030993 | 0.030993 | 0.0 | 65.23 Neigh | 0.011705 | 0.011705 | 0.011705 | 0.0 | 24.64 Comm | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 3.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003069 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 84314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84314 -455.62588 -455.62588 -290.54549 -64.163445 -25.234964 -782.23807 -455.62588 0 84393 -455.63771 -455.63771 7.6904725 20.242337 -12.910857 15.739938 -455.63771 0 Loop time of 0.118495 on 1 procs for 79 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 = -455.625875103 -455.637714806 -455.637714806 Force two-norm initial, final = 1.00815 0.0465974 Force max component initial, final = 0.962798 0.0249013 Final line search alpha, max atom move = 4.22522e-06 1.05213e-07 Iterations, force evaluations = 79 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076651 | 0.076651 | 0.076651 | 0.0 | 64.69 Neigh | 0.029422 | 0.029422 | 0.029422 | 0.0 | 24.83 Comm | 0.0044229 | 0.0044229 | 0.0044229 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.09 Other | | 0.007889 | | | 6.66 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 = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84393 -455.70865 -455.70865 -301.62287 -136.84291 -37.474709 -730.55099 -455.70865 0 84400 -455.71255 -455.71255 -121.12379 11.397528 -72.051975 -302.71693 -455.71255 0 84449 -455.71533 -455.71533 14.062561 30.82754 20.354552 -8.9944092 -455.71533 0 Loop time of 0.073339 on 1 procs for 56 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 = -455.708652425 -455.715332263 -455.715332263 Force two-norm initial, final = 0.951113 0.0535725 Force max component initial, final = 0.89894 0.0379172 Final line search alpha, max atom move = 4.02424e-06 1.52588e-07 Iterations, force evaluations = 56 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050081 | 0.050081 | 0.050081 | 0.0 | 68.29 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 21.41 Comm | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.00481 | | | 6.56 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: 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 : 84449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84449 -455.77489 -455.77489 -268.25473 -187.64441 33.925257 -651.04506 -455.77489 0 84476 -455.77843 -455.77843 101.08701 123.29829 80.300438 99.662304 -455.77843 0 Loop time of 0.056947 on 1 procs for 27 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 = -455.77488664 -455.778433203 -455.778433203 Force two-norm initial, final = 0.859934 0.221608 Force max component initial, final = 0.800914 0.151643 Final line search alpha, max atom move = 2.00207e-07 3.03599e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041243 | 0.041243 | 0.041243 | 0.0 | 72.42 Neigh | 0.0093572 | 0.0093572 | 0.0093572 | 0.0 | 16.43 Comm | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.004377 | | | 7.69 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 = 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 : 84476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84476 -455.82016 -455.82016 -122.59264 -131.27267 136.88455 -373.38979 -455.82016 0 84500 -455.82288 -455.82288 -105.13453 -130.69197 -61.3762 -123.33543 -455.82288 0 84503 -455.82289 -455.82289 8.7129311 5.6311588 -2.618397 23.126032 -455.82289 0 Loop time of 0.038157 on 1 procs for 27 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 = -455.820156724 -455.822887348 -455.822887348 Force two-norm initial, final = 0.540932 0.0461003 Force max component initial, final = 0.459229 0.0284497 Final line search alpha, max atom move = 4.5427e-06 1.29239e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029169 | 0.029169 | 0.029169 | 0.0 | 76.44 Neigh | 0.0050044 | 0.0050044 | 0.0050044 | 0.0 | 13.12 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002723 | | | 7.14 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: 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 = 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 : 84503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84503 -455.84483 -455.84483 -127.96204 -244.68989 106.59175 -245.78797 -455.84483 0 84523 -455.84613 -455.84613 20.546207 8.8719318 17.698027 35.068663 -455.84613 0 Loop time of 0.0386789 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 = -455.844828946 -455.846132419 -455.846132419 Force two-norm initial, final = 0.454252 0.0617205 Force max component initial, final = 0.302264 0.0431308 Final line search alpha, max atom move = 1.7689e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026907 | 0.026907 | 0.026907 | 0.0 | 69.57 Neigh | 0.0075998 | 0.0075998 | 0.0075998 | 0.0 | 19.65 Comm | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002709 | | | 7.00 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: 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 : 84523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84523 -455.84818 -455.84818 -10.040496 -194.89196 178.12146 -13.350985 -455.84818 0 84525 -455.84825 -455.84825 66.21221 66.15405 65.629924 66.852657 -455.84825 0 Loop time of 0.0185089 on 1 procs for 2 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.848177557 -455.848254444 -455.848254444 Force two-norm initial, final = 0.327066 0.14553 Force max component initial, final = 0.239651 0.082204 Final line search alpha, max atom move = 5.9651e-07 4.90355e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016253 | 0.016253 | 0.016253 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001717 | | | 9.28 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84525 -455.83376 -455.83376 138.94784 -66.960772 265.71435 218.08994 -455.83376 0 84557 -455.83437 -455.83437 48.293385 31.545676 61.811628 51.522851 -455.83437 0 Loop time of 0.052938 on 1 procs for 32 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 = -455.833759629 -455.834368884 -455.834368884 Force two-norm initial, final = 0.434757 0.109038 Force max component initial, final = 0.326724 0.0759928 Final line search alpha, max atom move = 5.52288e-07 4.197e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035921 | 0.035921 | 0.035921 | 0.0 | 67.86 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 21.19 Comm | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003776 | | | 7.13 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 = 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 : 84557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84557 -455.80847 -455.80847 197.24861 -46.704655 286.37267 352.07783 -455.80847 0 84569 -455.80913 -455.80913 28.597358 15.445608 23.171909 47.174558 -455.80913 0 Loop time of 0.0295861 on 1 procs for 12 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 = -455.808469012 -455.809129841 -455.809129841 Force two-norm initial, final = 0.56963 0.077636 Force max component initial, final = 0.43294 0.0580043 Final line search alpha, max atom move = 1.26226e-06 7.32166e-08 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021127 | 0.021127 | 0.021127 | 0.0 | 71.41 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 18.48 Comm | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.001992 | | | 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: 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 : 84569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84569 -455.82888 -455.82888 -70.229948 -17.571939 -30.655241 -162.46266 -455.82888 0 84579 -455.82934 -455.82934 53.217174 82.74597 58.384626 18.520927 -455.82934 0 Loop time of 0.039243 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 = -455.828879147 -455.829342769 -455.829342769 Force two-norm initial, final = 0.22429 0.130032 Force max component initial, final = 0.199797 0.101754 Final line search alpha, max atom move = 4.00928e-07 4.07962e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026028 | 0.026028 | 0.026028 | 0.0 | 66.33 Neigh | 0.0089161 | 0.0089161 | 0.0089161 | 0.0 | 22.72 Comm | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.002852 | | | 7.27 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: 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 = 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 : 84579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84579 -455.80012 -455.80012 240.3465 31.975941 299.44373 389.61983 -455.80012 0 84600 -455.80089 -455.80089 -6.9768341 -30.955616 45.877251 -35.852136 -455.80089 0 84602 -455.80089 -455.80089 61.309416 40.879499 71.853259 71.19549 -455.80089 0 Loop time of 0.0475159 on 1 procs for 23 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 = -455.800120116 -455.800890975 -455.800890975 Force two-norm initial, final = 0.612785 0.135341 Force max component initial, final = 0.479117 0.0883589 Final line search alpha, max atom move = 4.31034e-07 3.80857e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033412 | 0.033412 | 0.033412 | 0.0 | 70.32 Neigh | 0.0088456 | 0.0088456 | 0.0088456 | 0.0 | 18.62 Comm | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003546 | | | 7.46 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: 15600 ave 15600 max 15600 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 : 84602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84602 -455.76985 -455.76985 251.64579 -11.61012 298.40064 468.14686 -455.76985 0 84632 -455.77114 -455.77114 10.230836 17.293254 4.378687 9.0205659 -455.77114 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 = -455.769851679 -455.771143758 -455.771143758 Force two-norm initial, final = 0.692676 0.030672 Force max component initial, final = 0.575746 0.0212765 Final line search alpha, max atom move = 7.17165e-06 1.52588e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037259 | 0.037259 | 0.037259 | 0.0 | 68.62 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 20.70 Comm | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003834 | | | 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: 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 = 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 : 84632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84632 -455.74306 -455.74306 177.58394 -38.037303 195.16536 375.62375 -455.74306 0 84650 -455.74384 -455.74384 -15.271977 -11.499635 -49.579816 15.263519 -455.74384 0 Loop time of 0.0434961 on 1 procs for 18 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 = -455.743058517 -455.743838453 -455.743838453 Force two-norm initial, final = 0.531857 0.0688245 Force max component initial, final = 0.462028 0.0609856 Final line search alpha, max atom move = 1.53304e-06 9.34937e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028974 | 0.028974 | 0.028974 | 0.0 | 66.61 Neigh | 0.0099475 | 0.0099475 | 0.0099475 | 0.0 | 22.87 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002985 | | | 6.86 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 84650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84650 -455.72132 -455.72132 121.04888 -59.687405 98.92338 323.91067 -455.72132 0 84667 -455.72214 -455.72214 -23.895493 -31.566098 -14.201493 -25.918889 -455.72214 0 Loop time of 0.0397658 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 = -455.721316356 -455.722143585 -455.722143585 Force two-norm initial, final = 0.432595 0.0593801 Force max component initial, final = 0.398468 0.0388409 Final line search alpha, max atom move = 2.91289e-06 1.13139e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025914 | 0.025914 | 0.025914 | 0.0 | 65.17 Neigh | 0.009701 | 0.009701 | 0.009701 | 0.0 | 24.40 Comm | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.00266 | | | 6.69 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 = 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 : 84667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84667 -455.70757 -455.70757 73.066267 -62.434061 82.449194 199.18367 -455.70757 0 84680 -455.70801 -455.70801 14.080542 -0.62240312 6.9617842 35.902244 -455.70801 0 Loop time of 0.02847 on 1 procs for 13 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 = -455.707573458 -455.708011968 -455.708011968 Force two-norm initial, final = 0.284706 0.0656157 Force max component initial, final = 0.245055 0.044167 Final line search alpha, max atom move = 1.7274e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020623 | 0.020623 | 0.020623 | 0.0 | 72.44 Neigh | 0.0049062 | 0.0049062 | 0.0049062 | 0.0 | 17.23 Comm | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001912 | | | 6.71 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 = 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 : 84680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84680 -455.70258 -455.70258 70.039764 -6.0967592 49.504034 166.71202 -455.70258 0 84700 -455.70304 -455.70304 -10.316797 -12.21897 -13.211893 -5.5195292 -455.70304 0 84716 -455.70323 -455.70323 12.472953 12.671804 5.7264814 19.020574 -455.70323 0 Loop time of 0.0559659 on 1 procs for 36 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.702579535 -455.703232577 -455.703232577 Force two-norm initial, final = 0.219002 0.0323214 Force max component initial, final = 0.205114 0.0234004 Final line search alpha, max atom move = 6.52075e-06 1.52588e-07 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036726 | 0.036726 | 0.036726 | 0.0 | 65.62 Neigh | 0.013627 | 0.013627 | 0.013627 | 0.0 | 24.35 Comm | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003494 | | | 6.24 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 = 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 : 84716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84716 -455.70705 -455.70705 26.160952 33.315028 -6.0055473 51.173374 -455.70705 0 84717 -455.70705 -455.70705 26.160952 33.315028 -6.0055473 51.173374 -455.70705 0 Loop time of 0.014307 on 1 procs for 1 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.707047389 -455.707047389 -455.707047389 Force two-norm initial, final = 0.0778009 0.0778009 Force max component initial, final = 0.0629636 0.0629636 Final line search alpha, max atom move = 1.21171e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012094 | 0.012094 | 0.012094 | 0.0 | 84.53 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 4.98 Comm | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001075 | | | 7.51 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 : 84717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84717 -455.71945 -455.71945 -2.1687852 75.898044 -70.459043 -11.945358 -455.71945 0 84719 -455.71946 -455.71946 15.311296 7.7818307 17.410777 20.741279 -455.71946 0 Loop time of 0.0135469 on 1 procs for 2 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 = -455.719445793 -455.719457249 -455.719457249 Force two-norm initial, final = 0.135803 0.0555872 Force max component initial, final = 0.0933848 0.0255202 Final line search alpha, max atom move = 3.2416e-06 8.27265e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011391 | 0.011391 | 0.011391 | 0.0 | 84.09 Neigh | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 5.43 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.15 Other | | 0.0009983 | | | 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: 15600 ave 15600 max 15600 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 : 84719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84719 -455.73889 -455.73889 -54.176465 63.273786 -95.23904 -130.56414 -455.73889 0 84742 -455.73952 -455.73952 1.3387373 6.2422925 -13.841657 11.615576 -455.73952 0 Loop time of 0.0414491 on 1 procs for 23 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 = -455.738886834 -455.739519825 -455.739519825 Force two-norm initial, final = 0.235904 0.0255545 Force max component initial, final = 0.160644 0.0170303 Final line search alpha, max atom move = 1.69882e-05 2.89314e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028966 | 0.028966 | 0.028966 | 0.0 | 69.88 Neigh | 0.008148 | 0.008148 | 0.008148 | 0.0 | 19.66 Comm | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002841 | | | 6.85 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: 15600 ave 15600 max 15600 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 : 84742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84742 -455.76442 -455.76442 -106.49042 65.566472 -170.4513 -214.58643 -455.76442 0 84756 -455.76486 -455.76486 9.176935 -8.8557943 49.247334 -12.860734 -455.76486 0 Loop time of 0.03073 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 = -455.764418632 -455.764858192 -455.764858192 Force two-norm initial, final = 0.355963 0.0668972 Force max component initial, final = 0.264012 0.0605964 Final line search alpha, max atom move = 2.5181e-06 1.52588e-07 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022854 | 0.022854 | 0.022854 | 0.0 | 74.37 Neigh | 0.0047359 | 0.0047359 | 0.0047359 | 0.0 | 15.41 Comm | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002073 | | | 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: 15600 ave 15600 max 15600 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 : 84756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84756 -455.79207 -455.79207 -128.85113 41.105095 -139.52824 -288.13024 -455.79207 0 84769 -455.7929 -455.7929 16.097377 18.570803 28.625126 1.0962034 -455.7929 0 Loop time of 0.0283151 on 1 procs for 13 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 = -455.792066802 -455.7928959 -455.7928959 Force two-norm initial, final = 0.41058 0.0542667 Force max component initial, final = 0.354469 0.0352147 Final line search alpha, max atom move = 2.09748e-06 7.38622e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022505 | 0.022505 | 0.022505 | 0.0 | 79.48 Neigh | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 9.65 Comm | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.002157 | | | 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: 15600 ave 15600 max 15600 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 : 84769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84769 -455.81932 -455.81932 -135.71311 58.710262 -179.35246 -286.49714 -455.81932 0 84782 -455.82039 -455.82039 44.198981 39.813402 33.692156 59.091384 -455.82039 0 Loop time of 0.0355089 on 1 procs for 13 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 = -455.819323177 -455.820387314 -455.820387314 Force two-norm initial, final = 0.436488 0.106334 Force max component initial, final = 0.352427 0.0726971 Final line search alpha, max atom move = 7.2082e-07 5.24015e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027792 | 0.027792 | 0.027792 | 0.0 | 78.27 Neigh | 0.0038254 | 0.0038254 | 0.0038254 | 0.0 | 10.77 Comm | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002759 | | | 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: 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 = 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 : 84782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84782 -455.84255 -455.84255 -91.623167 90.045568 -176.08721 -188.82786 -455.84255 0 84796 -455.84349 -455.84349 35.248854 24.063852 31.564209 50.1185 -455.84349 0 Loop time of 0.0316589 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 = -455.842551134 -455.843492231 -455.843492231 Force two-norm initial, final = 0.349896 0.0916049 Force max component initial, final = 0.232255 0.0616487 Final line search alpha, max atom move = 9.42566e-07 5.8108e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023956 | 0.023956 | 0.023956 | 0.0 | 75.67 Neigh | 0.004251 | 0.004251 | 0.004251 | 0.0 | 13.43 Comm | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002334 | | | 7.37 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84796 -455.85702 -455.85702 -45.431854 122.21877 -161.4962 -97.018137 -455.85702 0 84800 -455.8571 -455.8571 36.983901 125.42201 60.654699 -75.125008 -455.8571 0 84827 -455.85802 -455.85802 62.37828 70.552033 59.122482 57.460325 -455.85802 0 Loop time of 0.0498328 on 1 procs for 31 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 = -455.857019209 -455.858018278 -455.858018278 Force two-norm initial, final = 0.282639 0.134629 Force max component initial, final = 0.198621 0.0867473 Final line search alpha, max atom move = 6.55881e-07 5.68959e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034759 | 0.034759 | 0.034759 | 0.0 | 69.75 Neigh | 0.010027 | 0.010027 | 0.010027 | 0.0 | 20.12 Comm | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 3.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.0033 | | | 6.62 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 = 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 : 84827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84827 -455.85741 -455.85741 73.430241 248.21876 -98.836741 70.908702 -455.85741 0 84834 -455.85752 -455.85752 49.940144 29.114385 67.913273 52.792775 -455.85752 0 Loop time of 0.0203941 on 1 procs for 7 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.857413275 -455.85752006 -455.85752006 Force two-norm initial, final = 0.340351 0.11384 Force max component initial, final = 0.305259 0.0835444 Final line search alpha, max atom move = 7.62225e-07 6.36796e-08 Iterations, force evaluations = 7 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017133 | 0.017133 | 0.017133 | 0.0 | 84.01 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 5.34 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001577 | | | 7.73 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 : 84834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84834 -455.8376 -455.8376 164.33462 273.39861 -44.438547 264.0438 -455.8376 0 84851 -455.83809 -455.83809 39.723579 -7.8601587 66.538893 60.492002 -455.83809 0 Loop time of 0.0312989 on 1 procs for 17 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 = -455.837600713 -455.838091121 -455.838091121 Force two-norm initial, final = 0.47776 0.111479 Force max component initial, final = 0.336229 0.0818608 Final line search alpha, max atom move = 9.31996e-07 7.62939e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02314 | 0.02314 | 0.02314 | 0.0 | 73.93 Neigh | 0.0050936 | 0.0050936 | 0.0050936 | 0.0 | 16.27 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002036 | | | 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: 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 = 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 : 84851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84851 -455.79617 -455.79617 242.91736 253.79211 -0.2616351 475.2216 -455.79617 0 84863 -455.79755 -455.79755 33.61898 25.819124 15.700977 59.336839 -455.79755 0 Loop time of 0.027334 on 1 procs for 12 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 = -455.79617177 -455.797548357 -455.797548357 Force two-norm initial, final = 0.678837 0.0976511 Force max component initial, final = 0.584478 0.0729696 Final line search alpha, max atom move = 1.1145e-06 8.13245e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019556 | 0.019556 | 0.019556 | 0.0 | 71.54 Neigh | 0.0051727 | 0.0051727 | 0.0051727 | 0.0 | 18.92 Comm | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.12 Other | | 0.001667 | | | 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: 15624 ave 15624 max 15624 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 : 84863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84863 -455.73444 -455.73444 302.47504 255.74782 -8.5044524 660.18174 -455.73444 0 84900 -455.73811 -455.73811 9.290922 4.4448422 15.950328 7.4775954 -455.73811 0 84907 -455.73818 -455.73818 1.9370495 0.16235306 3.2437427 2.4050527 -455.73818 0 Loop time of 0.068486 on 1 procs for 44 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 = -455.734443461 -455.738177204 -455.738177204 Force two-norm initial, final = 0.891531 0.0205574 Force max component initial, final = 0.812069 0.00399171 Final line search alpha, max atom move = 1.52588e-05 6.09086e-08 Iterations, force evaluations = 44 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049872 | 0.049872 | 0.049872 | 0.0 | 72.82 Neigh | 0.011355 | 0.011355 | 0.011355 | 0.0 | 16.58 Comm | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.09 Other | | 0.004903 | | | 7.16 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: 15624 ave 15624 max 15624 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 = 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 : 84907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84907 -455.65791 -455.65791 312.06962 168.0692 15.822245 752.31743 -455.65791 0 84954 -455.66293 -455.66293 16.065115 33.757977 -5.0847437 19.522113 -455.66293 0 Loop time of 0.0756371 on 1 procs for 47 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 = -455.657908125 -455.662926896 -455.662926896 Force two-norm initial, final = 0.981999 0.0515628 Force max component initial, final = 0.92558 0.0415473 Final line search alpha, max atom move = 3.82402e-06 1.58878e-07 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051472 | 0.051472 | 0.051472 | 0.0 | 68.05 Neigh | 0.016454 | 0.016454 | 0.016454 | 0.0 | 21.75 Comm | 0.0026042 | 0.0026042 | 0.0026042 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005049 | | | 6.67 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: 15624 ave 15624 max 15624 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 = 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 : 84954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84954 -455.57061 -455.57061 346.25937 129.82692 35.454758 873.49642 -455.57061 0 84980 -455.57682 -455.57682 14.428218 -0.91292784 13.359889 30.837693 -455.57682 0 Loop time of 0.052166 on 1 procs for 26 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.570611719 -455.576820704 -455.576820704 Force two-norm initial, final = 1.12661 0.0643735 Force max component initial, final = 1.07488 0.0379355 Final line search alpha, max atom move = 1.58544e-06 6.01443e-08 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033711 | 0.033711 | 0.033711 | 0.0 | 64.62 Neigh | 0.01319 | 0.01319 | 0.01319 | 0.0 | 25.28 Comm | 0.001893 | 0.001893 | 0.001893 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003332 | | | 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: 15624 ave 15624 max 15624 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 : 84980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84980 -455.47854 -455.47854 350.15434 32.491543 76.319579 941.6519 -455.47854 0 85000 -455.48563 -455.48563 378.70808 502.62812 387.21415 246.28198 -455.48563 0 85051 -455.48847 -455.48847 31.431112 25.077001 36.538528 32.677807 -455.48847 0 Loop time of 0.105521 on 1 procs for 71 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 = -455.478538403 -455.488470307 -455.488470307 Force two-norm initial, final = 1.19982 0.0710227 Force max component initial, final = 1.15902 0.0449847 Final line search alpha, max atom move = 1.23886e-06 5.57295e-08 Iterations, force evaluations = 71 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067238 | 0.067238 | 0.067238 | 0.0 | 63.72 Neigh | 0.027783 | 0.027783 | 0.027783 | 0.0 | 26.33 Comm | 0.0038879 | 0.0038879 | 0.0038879 | 0.0 | 3.68 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.006492 | | | 6.15 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: 15600 ave 15600 max 15600 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 = 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 : 85051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85051 -455.39162 -455.39162 357.78372 14.78603 112.40726 946.15786 -455.39162 0 85100 -455.39894 -455.39894 -56.688294 -24.830958 -58.692288 -86.541636 -455.39894 0 85166 -455.40018 -455.40018 -8.0784042 -2.8920136 -6.0634125 -15.279787 -455.40018 0 Loop time of 0.178946 on 1 procs for 115 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 = -455.391622264 -455.400178553 -455.400178553 Force two-norm initial, final = 1.21198 0.0282238 Force max component initial, final = 1.16484 0.0188057 Final line search alpha, max atom move = 1.17051e-05 2.20122e-07 Iterations, force evaluations = 115 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10808 | 0.10808 | 0.10808 | 0.0 | 60.40 Neigh | 0.052555 | 0.052555 | 0.052555 | 0.0 | 29.37 Comm | 0.006999 | 0.006999 | 0.006999 | 0.0 | 3.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.07 Other | | 0.01116 | | | 6.24 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: 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 = 122 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85166 -455.3094 -455.3094 308.28967 -22.335749 74.724121 872.48064 -455.3094 0 85198 -455.31554 -455.31554 37.93174 60.50819 17.908208 35.378821 -455.31554 0 Loop time of 0.0497479 on 1 procs for 32 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 = -455.309404472 -455.315539244 -455.315539244 Force two-norm initial, final = 1.11835 0.0955431 Force max component initial, final = 1.07444 0.0745562 Final line search alpha, max atom move = 7.42185e-07 5.53345e-08 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037815 | 0.037815 | 0.037815 | 0.0 | 76.01 Neigh | 0.0066271 | 0.0066271 | 0.0066271 | 0.0 | 13.32 Comm | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003681 | | | 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: 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 = 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 : 85198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85198 -455.23305 -455.23305 347.55211 60.638853 97.715935 884.30154 -455.23305 0 85200 -455.23349 -455.23349 -80.356773 -46.645948 -36.392743 -158.03163 -455.23349 0 85281 -455.24141 -455.24141 68.463304 81.333113 50.514192 73.542607 -455.24141 0 Loop time of 0.119119 on 1 procs for 83 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 = -455.233052861 -455.241408103 -455.241408103 Force two-norm initial, final = 1.13624 0.149698 Force max component initial, final = 1.08925 0.10023 Final line search alpha, max atom move = 4.71789e-07 4.72872e-08 Iterations, force evaluations = 83 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079709 | 0.079709 | 0.079709 | 0.0 | 66.92 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 22.88 Comm | 0.004178 | 0.004178 | 0.004178 | 0.0 | 3.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.11 Other | | 0.007829 | | | 6.57 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: 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85281 -455.17353 -455.17353 359.01176 111.203 126.46124 839.37104 -455.17353 0 85300 -455.17767 -455.17767 -29.911438 -53.702193 -95.204681 59.172559 -455.17767 0 85344 -455.17886 -455.17886 8.0915579 1.3541734 7.7772921 15.143208 -455.17886 0 Loop time of 0.098105 on 1 procs for 63 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 = -455.173530993 -455.1788583 -455.1788583 Force two-norm initial, final = 1.08239 0.026446 Force max component initial, final = 1.03417 0.0186545 Final line search alpha, max atom move = 1.63593e-05 3.05176e-07 Iterations, force evaluations = 63 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060662 | 0.060662 | 0.060662 | 0.0 | 61.83 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 28.24 Comm | 0.0037136 | 0.0037136 | 0.0037136 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.08 Other | | 0.00593 | | | 6.04 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: 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 = 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 : 85344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85344 -455.12559 -455.12559 262.42724 36.753939 76.300101 674.22767 -455.12559 0 85400 -455.12943 -455.12943 -47.984338 -32.667274 23.110327 -134.39607 -455.12943 0 85418 -455.13014 -455.13014 95.617725 98.812188 62.437003 125.60398 -455.13014 0 Loop time of 0.111865 on 1 procs for 74 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.12559318 -455.13013651 -455.13013651 Force two-norm initial, final = 0.860971 0.213576 Force max component initial, final = 0.830957 0.154783 Final line search alpha, max atom move = 1.41401e-07 2.18863e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074675 | 0.074675 | 0.074675 | 0.0 | 66.75 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 23.04 Comm | 0.003984 | 0.003984 | 0.003984 | 0.0 | 3.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.08 Other | | 0.007328 | | | 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: 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 = 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 : 85418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85418 -455.09178 -455.09178 295.27484 122.10839 117.28984 646.42628 -455.09178 0 85441 -455.09337 -455.09337 8.9404439 1.0472983 4.269128 21.504906 -455.09337 0 Loop time of 0.052557 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 = -455.091776322 -455.093372442 -455.093372442 Force two-norm initial, final = 0.835391 0.0324478 Force max component initial, final = 0.796853 0.0265054 Final line search alpha, max atom move = 8.25575e-06 2.18822e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036391 | 0.036391 | 0.036391 | 0.0 | 69.24 Neigh | 0.010432 | 0.010432 | 0.010432 | 0.0 | 19.85 Comm | 0.001792 | 0.001792 | 0.001792 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.11 Other | | 0.003885 | | | 7.39 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: 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 = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85441 -455.06614 -455.06614 159.18525 13.425478 46.810003 417.32027 -455.06614 0 85500 -455.06778 -455.06778 -16.086451 -39.544465 17.916742 -26.631631 -455.06778 0 85543 -455.06792 -455.06792 1.9900426 0.84955738 -0.8642184 5.9847887 -455.06792 0 Loop time of 0.145248 on 1 procs for 102 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 = -455.066142517 -455.067921849 -455.067921849 Force two-norm initial, final = 0.53 0.00972683 Force max component initial, final = 0.514554 0.00737856 Final line search alpha, max atom move = 0.00012207 9.00703e-07 Iterations, force evaluations = 102 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09267 | 0.09267 | 0.09267 | 0.0 | 63.80 Neigh | 0.037917 | 0.037917 | 0.037917 | 0.0 | 26.10 Comm | 0.0053854 | 0.0053854 | 0.0053854 | 0.0 | 3.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.08 Other | | 0.009136 | | | 6.29 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: 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 = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85543 -455.05104 -455.05104 97.673544 3.9885325 24.723477 264.30862 -455.05104 0 85572 -455.05153 -455.05153 4.0227529 -38.05865 24.036549 26.09036 -455.05153 0 Loop time of 0.050842 on 1 procs for 29 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 = -455.051040124 -455.051528346 -455.051528346 Force two-norm initial, final = 0.335532 0.0651004 Force max component initial, final = 0.32594 0.0469372 Final line search alpha, max atom move = 1.63767e-06 7.68676e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035487 | 0.035487 | 0.035487 | 0.0 | 69.80 Neigh | 0.010155 | 0.010155 | 0.010155 | 0.0 | 19.97 Comm | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.00344 | | | 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: 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 = 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 : 85572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85572 -455.04309 -455.04309 52.211438 -36.906099 35.458753 158.08166 -455.04309 0 85595 -455.04329 -455.04329 37.970939 40.061562 37.231121 36.620136 -455.04329 0 Loop time of 0.039377 on 1 procs for 23 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 = -455.04309157 -455.043294833 -455.043294833 Force two-norm initial, final = 0.209319 0.082274 Force max component initial, final = 0.19496 0.0494134 Final line search alpha, max atom move = 9.1952e-07 4.54367e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02847 | 0.02847 | 0.02847 | 0.0 | 72.30 Neigh | 0.0068066 | 0.0068066 | 0.0068066 | 0.0 | 17.29 Comm | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002696 | | | 6.85 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 = 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 : 85595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85595 -455.04244 -455.04244 42.995094 42.78264 35.786257 50.416385 -455.04244 0 85596 -455.04244 -455.04244 42.995094 42.78264 35.786257 50.416385 -455.04244 0 Loop time of 0.0176251 on 1 procs for 1 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 = -455.042437827 -455.042437827 -455.042437827 Force two-norm initial, final = 0.093679 0.093679 Force max component initial, final = 0.0621797 0.0621797 Final line search alpha, max atom move = 1.22699e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014519 | 0.014519 | 0.014519 | 0.0 | 82.38 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 5.99 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001508 | | | 8.56 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: 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 : 85596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85596 -455.04885 -455.04885 5.9529064 47.749306 21.767849 -51.658436 -455.04885 0 85600 -455.04886 -455.04886 -87.424945 -72.832276 -50.039901 -139.40266 -455.04886 0 85605 -455.0489 -455.0489 6.6954257 6.6687601 5.477889 7.9396281 -455.0489 0 Loop time of 0.0284669 on 1 procs for 9 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 = -455.048846316 -455.048902477 -455.048902477 Force two-norm initial, final = 0.0956322 0.0180536 Force max component initial, final = 0.0637116 0.00979262 Final line search alpha, max atom move = 3.05176e-05 2.98847e-07 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020653 | 0.020653 | 0.020653 | 0.0 | 72.55 Neigh | 0.0045686 | 0.0045686 | 0.0045686 | 0.0 | 16.05 Comm | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.11 Other | | 0.002133 | | | 7.49 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: 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 : 85605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85605 -455.06276 -455.06276 -73.853481 10.010012 -22.020219 -209.55024 -455.06276 0 85615 -455.06304 -455.06304 11.462213 -7.0516888 12.083536 29.354792 -455.06304 0 Loop time of 0.0238991 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 = -455.062759242 -455.063038002 -455.063038002 Force two-norm initial, final = 0.268303 0.0481646 Force max component initial, final = 0.258441 0.0362074 Final line search alpha, max atom move = 3.44632e-06 1.24782e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017843 | 0.017843 | 0.017843 | 0.0 | 74.66 Neigh | 0.003567 | 0.003567 | 0.003567 | 0.0 | 14.93 Comm | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001657 | | | 6.93 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85615 -455.08475 -455.08475 -114.53448 -11.504609 -29.705468 -302.39335 -455.08475 0 85642 -455.08601 -455.08601 30.246579 18.43937 29.115344 43.185022 -455.08601 0 Loop time of 0.0471911 on 1 procs for 27 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 = -455.08474817 -455.086014447 -455.086014447 Force two-norm initial, final = 0.392572 0.0715679 Force max component initial, final = 0.372918 0.0532597 Final line search alpha, max atom move = 2.28895e-06 1.21909e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03068 | 0.03068 | 0.03068 | 0.0 | 65.01 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 24.99 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.002927 | | | 6.20 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 = 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 : 85642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85642 -455.11733 -455.11733 -146.57623 -1.3986905 -27.764426 -410.56557 -455.11733 0 85673 -455.11918 -455.11918 83.775622 93.683309 54.381161 103.26239 -455.11918 0 Loop time of 0.0595961 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 = -455.117329513 -455.119184891 -455.119184891 Force two-norm initial, final = 0.522784 0.185135 Force max component initial, final = 0.506242 0.127339 Final line search alpha, max atom move = 2.17359e-07 2.76783e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041197 | 0.041197 | 0.041197 | 0.0 | 69.13 Neigh | 0.011808 | 0.011808 | 0.011808 | 0.0 | 19.81 Comm | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.10 Other | | 0.004356 | | | 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: 15600 ave 15600 max 15600 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 : 85673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85673 -455.16098 -455.16098 -141.50284 54.847757 -15.329697 -464.02659 -455.16098 0 85700 -455.16386 -455.16386 16.368204 15.516609 -21.904238 55.49224 -455.16386 0 85702 -455.16387 -455.16387 27.093906 22.244525 48.453994 10.583199 -455.16387 0 Loop time of 0.0577939 on 1 procs for 29 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 = -455.160976746 -455.163866477 -455.163866477 Force two-norm initial, final = 0.599599 0.0726524 Force max component initial, final = 0.57204 0.0597224 Final line search alpha, max atom move = 2.02655e-06 1.2103e-07 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037678 | 0.037678 | 0.037678 | 0.0 | 65.19 Neigh | 0.014136 | 0.014136 | 0.014136 | 0.0 | 24.46 Comm | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 3.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003757 | | | 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: 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 = 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 : 85702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85702 -455.21695 -455.21695 -235.60429 -25.166002 -28.33187 -653.31498 -455.21695 0 85726 -455.22083 -455.22083 26.251696 35.415483 42.521042 0.81856358 -455.22083 0 Loop time of 0.0584941 on 1 procs for 24 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 = -455.216954255 -455.220830587 -455.220830587 Force two-norm initial, final = 0.828147 0.079568 Force max component initial, final = 0.805232 0.0523918 Final line search alpha, max atom move = 1.45622e-06 7.62939e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036968 | 0.036968 | 0.036968 | 0.0 | 63.20 Neigh | 0.015524 | 0.015524 | 0.015524 | 0.0 | 26.54 Comm | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.003688 | | | 6.31 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: 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 : 85726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85726 -455.28334 -455.28334 -257.41838 -3.3246149 -40.425647 -728.50486 -455.28334 0 85767 -455.2913 -455.2913 3.3211679 -16.602918 -20.146358 46.712779 -455.2913 0 Loop time of 0.0751932 on 1 procs for 41 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 = -455.28333889 -455.291304808 -455.291304808 Force two-norm initial, final = 0.93322 0.0819702 Force max component initial, final = 0.897686 0.0575769 Final line search alpha, max atom move = 1.35455e-06 7.7991e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050149 | 0.050149 | 0.050149 | 0.0 | 66.69 Neigh | 0.017108 | 0.017108 | 0.017108 | 0.0 | 22.75 Comm | 0.0027065 | 0.0027065 | 0.0027065 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.07 Other | | 0.005176 | | | 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 = 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 : 85767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85767 -455.36517 -455.36517 -294.20969 -27.163916 -105.14454 -750.32062 -455.36517 0 85793 -455.37049 -455.37049 44.930496 44.416373 79.301443 11.073673 -455.37049 0 Loop time of 0.048512 on 1 procs for 26 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 = -455.365167167 -455.370493061 -455.370493061 Force two-norm initial, final = 0.969669 0.125687 Force max component initial, final = 0.924298 0.0976636 Final line search alpha, max atom move = 7.08221e-07 6.91675e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032477 | 0.032477 | 0.032477 | 0.0 | 66.95 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 22.56 Comm | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.11 Other | | 0.003277 | | | 6.75 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 = 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 : 85793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85793 -455.44774 -455.44774 -257.36652 33.341029 -4.3385869 -801.102 -455.44774 0 85800 -455.45299 -455.45299 -59.311339 -70.224041 19.454963 -127.16494 -455.45299 0 85852 -455.45899 -455.45899 27.251763 21.438987 15.240766 45.075536 -455.45899 0 Loop time of 0.0908499 on 1 procs for 59 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 = -455.447742585 -455.458989165 -455.458989165 Force two-norm initial, final = 1.02693 0.0711885 Force max component initial, final = 0.986564 0.0555322 Final line search alpha, max atom move = 1.98895e-06 1.10451e-07 Iterations, force evaluations = 59 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055418 | 0.055418 | 0.055418 | 0.0 | 61.00 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 28.80 Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 3.85 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.09 Other | | 0.005668 | | | 6.24 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: 15624 ave 15624 max 15624 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 = 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 : 85852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85852 -455.54042 -455.54042 -292.76935 -20.251902 -60.178006 -797.87815 -455.54042 0 85895 -455.54756 -455.54756 23.047176 35.935972 27.967626 5.2379299 -455.54756 0 Loop time of 0.0635512 on 1 procs for 43 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 = -455.540424223 -455.547560607 -455.547560607 Force two-norm initial, final = 1.0208 0.0671544 Force max component initial, final = 0.982307 0.0442172 Final line search alpha, max atom move = 1.95738e-06 8.655e-08 Iterations, force evaluations = 43 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043352 | 0.043352 | 0.043352 | 0.0 | 68.22 Neigh | 0.013656 | 0.013656 | 0.013656 | 0.0 | 21.49 Comm | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.004236 | | | 6.67 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 = 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 : 85895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85895 -455.62606 -455.62606 -302.0885 -61.695869 -30.475713 -814.09392 -455.62606 0 85900 -455.62904 -455.62904 -612.93632 -1095.5937 -1122.68 379.46474 -455.62904 0 85993 -455.63762 -455.63762 17.590267 16.52544 15.530554 20.714807 -455.63762 0 Loop time of 0.144316 on 1 procs for 98 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 = -455.626062811 -455.637623414 -455.637623414 Force two-norm initial, final = 1.03882 0.0446683 Force max component initial, final = 1.002 0.0255063 Final line search alpha, max atom move = 5.37764e-06 1.37164e-07 Iterations, force evaluations = 98 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087105 | 0.087105 | 0.087105 | 0.0 | 60.36 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 29.30 Comm | 0.0056908 | 0.0056908 | 0.0056908 | 0.0 | 3.94 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.09 Other | | 0.009093 | | | 6.30 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 = 98 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 : 85993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85993 -455.71093 -455.71093 -306.05745 -148.53264 -15.756852 -753.88286 -455.71093 0 86000 -455.7146 -455.7146 -107.8648 29.594115 -37.672077 -315.51643 -455.7146 0 86041 -455.71722 -455.71722 2.3853963 -2.2490698 -2.5013303 11.906589 -455.71722 0 Loop time of 0.0713851 on 1 procs for 48 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 = -455.71093202 -455.717224629 -455.717224629 Force two-norm initial, final = 0.977346 0.0327201 Force max component initial, final = 0.927634 0.0146562 Final line search alpha, max atom move = 1.04112e-05 1.52588e-07 Iterations, force evaluations = 48 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045981 | 0.045981 | 0.045981 | 0.0 | 64.41 Neigh | 0.018273 | 0.018273 | 0.018273 | 0.0 | 25.60 Comm | 0.0026419 | 0.0026419 | 0.0026419 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.10 Other | | 0.004401 | | | 6.16 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: 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 = 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 : 86041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86041 -455.77846 -455.77846 -294.24047 -230.79769 2.1658705 -654.08959 -455.77846 0 86064 -455.78257 -455.78257 91.958123 88.369072 79.315254 108.19004 -455.78257 0 Loop time of 0.038506 on 1 procs for 23 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 = -455.778464443 -455.782567324 -455.782567324 Force two-norm initial, final = 0.881536 0.205363 Force max component initial, final = 0.804652 0.133129 Final line search alpha, max atom move = 1.76784e-07 2.3535e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027136 | 0.027136 | 0.027136 | 0.0 | 70.47 Neigh | 0.0074165 | 0.0074165 | 0.0074165 | 0.0 | 19.26 Comm | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002553 | | | 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: 15600 ave 15600 max 15600 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 : 86064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86064 -455.82735 -455.82735 -149.8633 -181.81649 129.54807 -397.32147 -455.82735 0 86091 -455.83035 -455.83035 9.4594588 4.2172729 11.968807 12.192297 -455.83035 0 Loop time of 0.053508 on 1 procs for 27 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 = -455.827349327 -455.830349288 -455.830349288 Force two-norm initial, final = 0.57769 0.0488948 Force max component initial, final = 0.488651 0.0149983 Final line search alpha, max atom move = 5.08684e-06 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037232 | 0.037232 | 0.037232 | 0.0 | 69.58 Neigh | 0.010515 | 0.010515 | 0.010515 | 0.0 | 19.65 Comm | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.10 Other | | 0.003837 | | | 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: 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 = 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 : 86091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86091 -455.8553 -455.8553 -143.83551 -261.68869 115.97302 -285.79088 -455.8553 0 86100 -455.85618 -455.85618 -62.963852 -87.729452 -112.31697 11.154865 -455.85618 0 86174 -455.85855 -455.85855 34.221375 32.854899 23.742773 46.066453 -455.85855 0 Loop time of 0.113075 on 1 procs for 83 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 = -455.855298088 -455.858546668 -455.858546668 Force two-norm initial, final = 0.505964 0.0783729 Force max component initial, final = 0.351445 0.0566559 Final line search alpha, max atom move = 1.58105e-06 8.95758e-08 Iterations, force evaluations = 83 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075291 | 0.075291 | 0.075291 | 0.0 | 66.59 Neigh | 0.025707 | 0.025707 | 0.025707 | 0.0 | 22.73 Comm | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.10 Other | | 0.007767 | | | 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 = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86174 -455.86377 -455.86377 -7.8085927 -183.68642 188.02338 -27.762734 -455.86377 0 86176 -455.86385 -455.86385 52.667392 53.856743 45.548567 58.596866 -455.86385 0 Loop time of 0.014735 on 1 procs for 2 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 = -455.863768916 -455.863847484 -455.863847484 Force two-norm initial, final = 0.326045 0.115705 Force max component initial, final = 0.231191 0.0720503 Final line search alpha, max atom move = 8.17148e-07 5.88758e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01295 | 0.01295 | 0.01295 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.14 Other | | 0.001351 | | | 9.17 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 : 86176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86176 -455.852 -455.852 122.5903 -82.225255 256.03541 193.96076 -455.852 0 86186 -455.85214 -455.85214 14.524582 26.914129 27.558073 -10.898455 -455.85214 0 Loop time of 0.0272231 on 1 procs for 10 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 = -455.8519951 -455.852135665 -455.852135665 Force two-norm initial, final = 0.409124 0.0543211 Force max component initial, final = 0.314806 0.0338787 Final line search alpha, max atom move = 2.25198e-06 7.62939e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020185 | 0.020185 | 0.020185 | 0.0 | 74.15 Neigh | 0.0042083 | 0.0042083 | 0.0042083 | 0.0 | 15.46 Comm | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.00191 | | | 7.02 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 = 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 : 86186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86186 -455.82834 -455.82834 166.3308 -49.255519 267.69067 280.55726 -455.82834 0 86198 -455.82884 -455.82884 45.216137 39.074633 40.510327 56.063451 -455.82884 0 Loop time of 0.028373 on 1 procs for 12 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 = -455.828339946 -455.828843539 -455.828843539 Force two-norm initial, final = 0.487681 0.105187 Force max component initial, final = 0.344979 0.0689321 Final line search alpha, max atom move = 1.02684e-06 7.0782e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019649 | 0.019649 | 0.019649 | 0.0 | 69.25 Neigh | 0.0058157 | 0.0058157 | 0.0058157 | 0.0 | 20.50 Comm | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.001907 | | | 6.72 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 = 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 : 86198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86198 -455.84122 -455.84122 -16.66825 19.615002 4.6253951 -74.245146 -455.84122 0 86200 -455.84123 -455.84123 28.84278 21.534215 22.281761 42.712364 -455.84123 0 86201 -455.84123 -455.84123 28.84278 21.534215 22.281761 42.712364 -455.84123 0 Loop time of 0.0191271 on 1 procs for 3 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 = -455.841215265 -455.841227356 -455.841227356 Force two-norm initial, final = 0.118839 0.0962328 Force max component initial, final = 0.0913001 0.0525274 Final line search alpha, max atom move = 7.26231e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015186 | 0.015186 | 0.015186 | 0.0 | 79.40 Neigh | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 10.58 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.85 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001341 | | | 7.01 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: 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 : 86201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86201 -455.81305 -455.81305 217.44054 -28.272282 271.26554 409.32836 -455.81305 0 86219 -455.8136 -455.8136 -28.170304 -30.259118 -28.792669 -25.459125 -455.8136 0 Loop time of 0.032599 on 1 procs for 18 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 = -455.813054924 -455.813600798 -455.813600798 Force two-norm initial, final = 0.607713 0.0642641 Force max component initial, final = 0.503342 0.0372243 Final line search alpha, max atom move = 3.91041e-06 1.45562e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026318 | 0.026318 | 0.026318 | 0.0 | 80.73 Neigh | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 8.25 Comm | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002594 | | | 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: 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 : 86219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86219 -455.78283 -455.78283 162.44675 -87.238116 205.65732 368.92104 -455.78283 0 86252 -455.78436 -455.78436 1.4510819 -15.82522 14.348998 5.8294685 -455.78436 0 Loop time of 0.042073 on 1 procs for 33 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 = -455.78282533 -455.784364735 -455.784364735 Force two-norm initial, final = 0.546505 0.0378168 Force max component initial, final = 0.453722 0.019469 Final line search alpha, max atom move = 7.83748e-06 1.52588e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032822 | 0.032822 | 0.032822 | 0.0 | 78.01 Neigh | 0.0050237 | 0.0050237 | 0.0050237 | 0.0 | 11.94 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.002908 | | | 6.91 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: 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 : 86252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86252 -455.75633 -455.75633 170.20302 -74.613606 212.53001 372.69265 -455.75633 0 86280 -455.75768 -455.75768 17.210423 -5.0501241 21.593007 35.088386 -455.75768 0 Loop time of 0.0444441 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 = -455.756327476 -455.757682936 -455.757682936 Force two-norm initial, final = 0.549207 0.0582085 Force max component initial, final = 0.458407 0.0431525 Final line search alpha, max atom move = 3.50202e-06 1.51121e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030651 | 0.030651 | 0.030651 | 0.0 | 68.96 Neigh | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 21.04 Comm | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.11 Other | | 0.002786 | | | 6.27 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: 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 : 86280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86280 -455.73585 -455.73585 152.15306 -53.44824 171.94313 337.96429 -455.73585 0 86300 -455.73644 -455.73644 24.223999 6.1147444 8.8572602 57.699992 -455.73644 0 86313 -455.73661 -455.73661 60.895448 38.253318 48.458139 95.974886 -455.73661 0 Loop time of 0.0604432 on 1 procs for 33 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 = -455.735854896 -455.736611828 -455.736611828 Force two-norm initial, final = 0.479728 0.141662 Force max component initial, final = 0.415734 0.118046 Final line search alpha, max atom move = 3.35527e-07 3.96076e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039047 | 0.039047 | 0.039047 | 0.0 | 64.60 Neigh | 0.015172 | 0.015172 | 0.015172 | 0.0 | 25.10 Comm | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 3.70 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.00392 | | | 6.49 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: 15624 ave 15624 max 15624 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 : 86313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86313 -455.72277 -455.72277 156.12942 8.2250079 144.52689 315.63638 -455.72277 0 86343 -455.72306 -455.72306 31.286905 38.308069 29.265073 26.287573 -455.72306 0 Loop time of 0.0566339 on 1 procs for 30 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 = -455.722767768 -455.723058001 -455.723058001 Force two-norm initial, final = 0.429487 0.0686084 Force max component initial, final = 0.388293 0.0471368 Final line search alpha, max atom move = 2.45112e-06 1.15538e-07 Iterations, force evaluations = 30 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035321 | 0.035321 | 0.035321 | 0.0 | 62.37 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 27.20 Comm | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.003705 | | | 6.54 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 = 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 : 86343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86343 -455.71804 -455.71804 85.978445 33.374073 70.692153 153.86911 -455.71804 0 86371 -455.71826 -455.71826 5.0778374 12.505331 -5.4649891 8.1931699 -455.71826 0 Loop time of 0.0591719 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 = -455.718036585 -455.718263573 -455.718263573 Force two-norm initial, final = 0.214783 0.0243062 Force max component initial, final = 0.189304 0.0153864 Final line search alpha, max atom move = 1.52588e-05 2.34778e-07 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036952 | 0.036952 | 0.036952 | 0.0 | 62.45 Neigh | 0.015891 | 0.015891 | 0.015891 | 0.0 | 26.86 Comm | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.003977 | | | 6.72 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 = 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 : 86371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86371 -455.72236 -455.72236 17.606864 34.313251 -19.695713 38.203055 -455.72236 0 86373 -455.72236 -455.72236 -32.373493 -20.826134 -54.814078 -21.480268 -455.72236 0 Loop time of 0.014044 on 1 procs for 2 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 = -455.722358914 -455.722359027 -455.722359027 Force two-norm initial, final = 0.07038 0.079199 Force max component initial, final = 0.0470034 0.0674436 Final line search alpha, max atom move = 1.53069e-06 1.03235e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011886 | 0.011886 | 0.011886 | 0.0 | 84.63 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 5.08 Comm | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.16 Other | | 0.001034 | | | 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: 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 : 86373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86373 -455.73486 -455.73486 -61.300258 23.460095 -122.62648 -84.734388 -455.73486 0 86400 -455.73503 -455.73503 -5.4331572 -7.8065767 -12.078145 3.5852503 -455.73503 0 86401 -455.73503 -455.73503 -5.4331572 -7.8065767 -12.078145 3.5852503 -455.73503 0 Loop time of 0.049433 on 1 procs for 28 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 = -455.734863172 -455.735027663 -455.735027663 Force two-norm initial, final = 0.191681 0.0206542 Force max component initial, final = 0.150879 0.0148616 Final line search alpha, max atom move = 2.58571e-05 3.84276e-07 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033932 | 0.033932 | 0.033932 | 0.0 | 68.64 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 21.02 Comm | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 3.63 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003253 | | | 6.58 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: 15600 ave 15600 max 15600 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 : 86401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86401 -455.7546 -455.7546 -75.570079 50.648217 -130.52198 -146.83647 -455.7546 0 86425 -455.7549 -455.7549 2.7399623 -1.7702597 -10.662547 20.652693 -455.7549 0 Loop time of 0.0601249 on 1 procs for 24 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 = -455.754603982 -455.754904174 -455.754904174 Force two-norm initial, final = 0.258139 0.0311272 Force max component initial, final = 0.18066 0.0254114 Final line search alpha, max atom move = 1.20094e-05 3.05176e-07 Iterations, force evaluations = 24 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041488 | 0.041488 | 0.041488 | 0.0 | 69.00 Neigh | 0.012036 | 0.012036 | 0.012036 | 0.0 | 20.02 Comm | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004327 | | | 7.20 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86425 -455.7795 -455.7795 -106.54094 58.636709 -174.42816 -203.83137 -455.7795 0 86458 -455.77998 -455.77998 27.260354 35.116377 25.75069 20.913995 -455.77998 0 Loop time of 0.0566781 on 1 procs for 33 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 = -455.779497009 -455.779984221 -455.779984221 Force two-norm initial, final = 0.346018 0.0600153 Force max component initial, final = 0.25077 0.0431928 Final line search alpha, max atom move = 2.42775e-06 1.04861e-07 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037721 | 0.037721 | 0.037721 | 0.0 | 66.55 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 23.15 Comm | 0.002141 | 0.002141 | 0.002141 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003652 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 86458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86458 -455.80663 -455.80663 -112.02817 85.853 -172.14196 -249.79555 -455.80663 0 86470 -455.80733 -455.80733 6.5714754 -6.7917599 50.778628 -24.272442 -455.80733 0 Loop time of 0.0294631 on 1 procs for 12 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 = -455.806634233 -455.807328305 -455.807328305 Force two-norm initial, final = 0.400449 0.0750295 Force max component initial, final = 0.307292 0.0624729 Final line search alpha, max atom move = 1.871e-06 1.16887e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022618 | 0.022618 | 0.022618 | 0.0 | 76.77 Neigh | 0.0036926 | 0.0036926 | 0.0036926 | 0.0 | 12.53 Comm | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.12 Other | | 0.002177 | | | 7.39 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 = 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 : 86470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86470 -455.8326 -455.8326 -145.58215 32.587687 -165.92166 -303.41247 -455.8326 0 86486 -455.83364 -455.83364 47.224786 0.15451894 93.058517 48.461321 -455.83364 0 Loop time of 0.034615 on 1 procs for 16 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 = -455.832599127 -455.833635092 -455.833635092 Force two-norm initial, final = 0.441459 0.135911 Force max component initial, final = 0.373222 0.114472 Final line search alpha, max atom move = 6.66487e-07 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027196 | 0.027196 | 0.027196 | 0.0 | 78.57 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 10.52 Comm | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.00268 | | | 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: 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 = 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 : 86486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86486 -455.85429 -455.85429 -88.455653 50.617758 -127.08629 -188.89843 -455.85429 0 86497 -455.85492 -455.85492 28.838928 42.569615 50.439204 -6.4920346 -455.85492 0 Loop time of 0.0273609 on 1 procs for 11 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 = -455.854288426 -455.854918447 -455.854918447 Force two-norm initial, final = 0.297272 0.0906439 Force max component initial, final = 0.232332 0.0620395 Final line search alpha, max atom move = 1.22976e-06 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021939 | 0.021939 | 0.021939 | 0.0 | 80.18 Neigh | 0.0025399 | 0.0025399 | 0.0025399 | 0.0 | 9.28 Comm | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002042 | | | 7.46 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: 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 = 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 : 86497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86497 -455.86606 -455.86606 -45.015617 145.07928 -146.34025 -133.78588 -455.86606 0 86500 -455.86612 -455.86612 -3.4441929 -33.335934 2.7369174 20.266438 -455.86612 0 86510 -455.86656 -455.86656 21.960166 32.28961 11.648099 21.942787 -455.86656 0 Loop time of 0.032577 on 1 procs for 13 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 = -455.866057371 -455.866562741 -455.866562741 Force two-norm initial, final = 0.307162 0.0654061 Force max component initial, final = 0.179975 0.0397001 Final line search alpha, max atom move = 1.95903e-06 7.77738e-08 Iterations, force evaluations = 13 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023966 | 0.023966 | 0.023966 | 0.0 | 73.57 Neigh | 0.0051298 | 0.0051298 | 0.0051298 | 0.0 | 15.75 Comm | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 3.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002374 | | | 7.29 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86510 -455.86297 -455.86297 46.218001 221.43818 -145.84978 63.065602 -455.86297 0 86539 -455.86345 -455.86345 11.605041 20.032415 25.554255 -10.771547 -455.86345 0 Loop time of 0.0445831 on 1 procs for 29 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 = -455.862965661 -455.863445332 -455.863445332 Force two-norm initial, final = 0.339269 0.0443223 Force max component initial, final = 0.272322 0.0314362 Final line search alpha, max atom move = 4.12975e-06 1.29824e-07 Iterations, force evaluations = 29 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031293 | 0.031293 | 0.031293 | 0.0 | 70.19 Neigh | 0.0088611 | 0.0088611 | 0.0088611 | 0.0 | 19.88 Comm | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.12 Other | | 0.002872 | | | 6.44 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: 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 = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86539 -455.84022 -455.84022 143.16282 276.96502 -80.585771 233.10922 -455.84022 0 86563 -455.84081 -455.84081 9.3498941 14.117392 8.2905378 5.6417526 -455.84081 0 Loop time of 0.043721 on 1 procs for 24 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 = -455.840217768 -455.840807472 -455.840807472 Force two-norm initial, final = 0.46492 0.0236953 Force max component initial, final = 0.340614 0.0173592 Final line search alpha, max atom move = 1.758e-05 3.05176e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030554 | 0.030554 | 0.030554 | 0.0 | 69.88 Neigh | 0.0087676 | 0.0087676 | 0.0087676 | 0.0 | 20.05 Comm | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.002877 | | | 6.58 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: 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 = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86563 -455.79564 -455.79564 229.30606 284.74069 -50.231143 453.40864 -455.79564 0 86597 -455.79745 -455.79745 -2.7355331 -1.3536474 -3.1937557 -3.6591961 -455.79745 0 Loop time of 0.055692 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.795638495 -455.797452413 -455.797452413 Force two-norm initial, final = 0.6788 0.0106252 Force max component initial, final = 0.557652 0.0044999 Final line search alpha, max atom move = 6.10352e-05 2.74652e-07 Iterations, force evaluations = 34 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0364 | 0.0364 | 0.0364 | 0.0 | 65.36 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 24.97 Comm | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003341 | | | 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: 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 = 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 : 86597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86597 -455.73148 -455.73148 282.432 234.42856 -16.935015 629.80244 -455.73148 0 86600 -455.73173 -455.73173 146.77289 164.30156 159.24495 116.77215 -455.73173 0 86644 -455.73506 -455.73506 -4.2535712 -2.5139626 -2.486743 -7.7600079 -455.73506 0 Loop time of 0.0705421 on 1 procs for 47 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 = -455.731482647 -455.735060574 -455.735060574 Force two-norm initial, final = 0.854551 0.0149379 Force max component initial, final = 0.774713 0.0095434 Final line search alpha, max atom move = 5.28141e-05 5.04026e-07 Iterations, force evaluations = 47 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047039 | 0.047039 | 0.047039 | 0.0 | 66.68 Neigh | 0.016532 | 0.016532 | 0.016532 | 0.0 | 23.44 Comm | 0.0025036 | 0.0025036 | 0.0025036 | 0.0 | 3.55 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.09 Other | | 0.00439 | | | 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: 15624 ave 15624 max 15624 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 : 86644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86644 -455.65223 -455.65223 317.66885 166.20851 17.508004 769.29003 -455.65223 0 86669 -455.65726 -455.65726 -36.208684 -50.133648 -27.788294 -30.704108 -455.65726 0 Loop time of 0.0447841 on 1 procs for 25 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 = -455.652232781 -455.657255485 -455.657255485 Force two-norm initial, final = 1.0052 0.0863807 Force max component initial, final = 0.946469 0.0617012 Final line search alpha, max atom move = 1.71225e-06 1.05648e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029373 | 0.029373 | 0.029373 | 0.0 | 65.59 Neigh | 0.011064 | 0.011064 | 0.011064 | 0.0 | 24.70 Comm | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002653 | | | 5.92 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: 15624 ave 15624 max 15624 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 : 86669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86669 -455.56246 -455.56246 305.39298 46.725885 19.641 849.81207 -455.56246 0 86700 -455.56996 -455.56996 -56.340002 -85.778523 -63.154772 -20.086712 -455.56996 0 86754 -455.57185 -455.57185 21.510402 28.108386 21.649698 14.773122 -455.57185 0 Loop time of 0.137067 on 1 procs for 85 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 = -455.562461551 -455.571850216 -455.571850216 Force two-norm initial, final = 1.09034 0.0550598 Force max component initial, final = 1.04578 0.0346073 Final line search alpha, max atom move = 3.81512e-06 1.32031e-07 Iterations, force evaluations = 85 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082809 | 0.082809 | 0.082809 | 0.0 | 60.42 Neigh | 0.040815 | 0.040815 | 0.040815 | 0.0 | 29.78 Comm | 0.0052204 | 0.0052204 | 0.0052204 | 0.0 | 3.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.08 Other | | 0.00809 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 94 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86754 -455.47508 -455.47508 359.1319 62.152638 90.093664 925.14939 -455.47508 0 86794 -455.48115 -455.48115 13.081601 12.600478 13.175708 13.468616 -455.48115 0 Loop time of 0.0653181 on 1 procs for 40 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 = -455.475079464 -455.481148191 -455.481148191 Force two-norm initial, final = 1.18361 0.0360742 Force max component initial, final = 1.13873 0.0165724 Final line search alpha, max atom move = 9.20737e-06 1.52588e-07 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044485 | 0.044485 | 0.044485 | 0.0 | 68.10 Neigh | 0.014057 | 0.014057 | 0.014057 | 0.0 | 21.52 Comm | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.00442 | | | 6.77 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: 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 : 86794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86794 -455.38385 -455.38385 343.90396 3.1267034 91.568626 937.01655 -455.38385 0 86800 -455.38776 -455.38776 -1276.1475 -1514.5497 -1868.5462 -445.3468 -455.38776 0 86855 -455.39169 -455.39169 65.186768 64.996565 69.319152 61.244588 -455.39169 0 Loop time of 0.0914829 on 1 procs for 61 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 = -455.383854287 -455.391687586 -455.391687586 Force two-norm initial, final = 1.19812 0.140871 Force max component initial, final = 1.15363 0.0853653 Final line search alpha, max atom move = 5.54231e-07 4.73121e-08 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061512 | 0.061512 | 0.061512 | 0.0 | 67.24 Neigh | 0.020463 | 0.020463 | 0.020463 | 0.0 | 22.37 Comm | 0.0033441 | 0.0033441 | 0.0033441 | 0.0 | 3.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.08 Other | | 0.00607 | | | 6.63 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: 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 = 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 : 86855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86855 -455.3002 -455.3002 385.42046 46.487094 150.88833 958.88597 -455.3002 0 86900 -455.30731 -455.30731 -68.394088 -114.36061 80.428487 -171.25014 -455.30731 0 86942 -455.30874 -455.30874 68.386956 38.957584 107.38738 58.815907 -455.30874 0 Loop time of 0.129818 on 1 procs for 87 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 = -455.300203662 -455.308736959 -455.308736959 Force two-norm initial, final = 1.23175 0.159066 Force max component initial, final = 1.18083 0.132285 Final line search alpha, max atom move = 3.40902e-07 4.50961e-08 Iterations, force evaluations = 87 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081471 | 0.081471 | 0.081471 | 0.0 | 62.76 Neigh | 0.035067 | 0.035067 | 0.035067 | 0.0 | 27.01 Comm | 0.0049531 | 0.0049531 | 0.0049531 | 0.0 | 3.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.09 Other | | 0.008194 | | | 6.31 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 = 84 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 : 86942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86942 -455.22806 -455.22806 378.11574 44.683901 186.922 902.74131 -455.22806 0 87000 -455.23441 -455.23441 -18.752147 -15.030088 -17.593278 -23.633073 -455.23441 0 87028 -455.23459 -455.23459 71.719957 52.413438 61.463891 101.28254 -455.23459 0 Loop time of 0.123741 on 1 procs for 86 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 = -455.228056134 -455.234587037 -455.234587037 Force two-norm initial, final = 1.16947 0.1601 Force max component initial, final = 1.11198 0.124735 Final line search alpha, max atom move = 3.75474e-07 4.68348e-08 Iterations, force evaluations = 86 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080255 | 0.080255 | 0.080255 | 0.0 | 64.86 Neigh | 0.031057 | 0.031057 | 0.031057 | 0.0 | 25.10 Comm | 0.0044346 | 0.0044346 | 0.0044346 | 0.0 | 3.58 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.09 Other | | 0.007861 | | | 6.35 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: 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 = 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 : 87028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87028 -455.16799 -455.16799 360.767 84.624797 135.6777 861.99851 -455.16799 0 87070 -455.17224 -455.17224 6.9023261 0.69674822 11.885043 8.1251872 -455.17224 0 Loop time of 0.060235 on 1 procs for 42 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.167992655 -455.17223666 -455.17223666 Force two-norm initial, final = 1.10484 0.0291679 Force max component initial, final = 1.06209 0.0146493 Final line search alpha, max atom move = 1.04161e-05 1.52588e-07 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041584 | 0.041584 | 0.041584 | 0.0 | 69.04 Neigh | 0.012905 | 0.012905 | 0.012905 | 0.0 | 21.42 Comm | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003659 | | | 6.07 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 = 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 : 87070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87070 -455.11941 -455.11941 260.81098 36.090005 79.230242 667.1127 -455.11941 0 87100 -455.12338 -455.12338 -21.89838 -6.9450691 -10.113949 -48.636122 -455.12338 0 87115 -455.12369 -455.12369 16.144883 11.559688 4.8389804 32.035981 -455.12369 0 Loop time of 0.0734789 on 1 procs for 45 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 = -455.119411846 -455.123687189 -455.123687189 Force two-norm initial, final = 0.851791 0.0497269 Force max component initial, final = 0.822214 0.0394792 Final line search alpha, max atom move = 3.86502e-06 1.52588e-07 Iterations, force evaluations = 45 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04564 | 0.04564 | 0.04564 | 0.0 | 62.11 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 28.33 Comm | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 3.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.004217 | | | 5.74 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: 15600 ave 15600 max 15600 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 = 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 : 87115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87115 -455.08514 -455.08514 217.30427 34.804435 59.568145 557.54023 -455.08514 0 87169 -455.08771 -455.08771 21.029343 27.818542 20.176758 15.092728 -455.08771 0 Loop time of 0.086154 on 1 procs for 54 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 = -455.085142724 -455.087713344 -455.087713344 Force two-norm initial, final = 0.707333 0.0603778 Force max component initial, final = 0.68733 0.0343044 Final line search alpha, max atom move = 2.22403e-06 7.62939e-08 Iterations, force evaluations = 54 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055652 | 0.055652 | 0.055652 | 0.0 | 64.60 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 25.47 Comm | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005412 | | | 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: 15600 ave 15600 max 15600 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 = 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 : 87169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87169 -455.0611 -455.0611 168.79498 39.215803 61.404974 405.76418 -455.0611 0 87200 -455.06248 -455.06248 -48.962408 -5.9330137 -37.206732 -103.74748 -455.06248 0 87244 -455.06318 -455.06318 6.4915972 5.0869792 -12.917104 27.304917 -455.06318 0 Loop time of 0.123841 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 = -455.06110362 -455.063179424 -455.063179424 Force two-norm initial, final = 0.518563 0.0410387 Force max component initial, final = 0.500317 0.033666 Final line search alpha, max atom move = 4.5324e-06 1.52588e-07 Iterations, force evaluations = 75 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078342 | 0.078342 | 0.078342 | 0.0 | 63.26 Neigh | 0.032943 | 0.032943 | 0.032943 | 0.0 | 26.60 Comm | 0.0045841 | 0.0045841 | 0.0045841 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.10 Other | | 0.007831 | | | 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: 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 = 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 : 87244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87244 -455.04679 -455.04679 99.965404 7.4644028 11.82472 280.60709 -455.04679 0 87259 -455.04721 -455.04721 -7.6198894 -8.9621802 1.3562557 -15.253744 -455.04721 0 Loop time of 0.038511 on 1 procs for 15 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 = -455.046794097 -455.047209432 -455.047209432 Force two-norm initial, final = 0.353272 0.0285347 Force max component initial, final = 0.346047 0.0188089 Final line search alpha, max atom move = 1.66831e-05 3.1379e-07 Iterations, force evaluations = 15 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026838 | 0.026838 | 0.026838 | 0.0 | 69.69 Neigh | 0.0075219 | 0.0075219 | 0.0075219 | 0.0 | 19.53 Comm | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002775 | | | 7.21 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: 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 = 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 : 87259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87259 -455.03912 -455.03912 38.678977 -8.4319429 12.00226 112.46661 -455.03912 0 87292 -455.03967 -455.03967 9.0883195 -2.7457833 13.736112 16.274629 -455.03967 0 Loop time of 0.0493929 on 1 procs for 33 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 = -455.039118836 -455.039669333 -455.039669333 Force two-norm initial, final = 0.147042 0.032575 Force max component initial, final = 0.138708 0.0200721 Final line search alpha, max atom move = 9.46558e-06 1.89994e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032119 | 0.032119 | 0.032119 | 0.0 | 65.03 Neigh | 0.012429 | 0.012429 | 0.012429 | 0.0 | 25.16 Comm | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.002941 | | | 5.95 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 = 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 : 87292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87292 -455.0391 -455.0391 12.295614 -0.12251576 11.713918 25.29544 -455.0391 0 87293 -455.0391 -455.0391 12.295614 -0.12251576 11.713918 25.29544 -455.0391 0 Loop time of 0.0121591 on 1 procs for 1 steps with 116 atoms 131.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.039104851 -455.039104851 -455.039104851 Force two-norm initial, final = 0.0386941 0.0386941 Force max component initial, final = 0.0311988 0.0311988 Final line search alpha, max atom move = 4.89082e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010199 | 0.010199 | 0.010199 | 0.0 | 83.88 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 5.75 Comm | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.14 Other | | 0.0009034 | | | 7.43 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 : 87293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87293 -455.04559 -455.04559 -25.001746 5.6816117 -2.3900098 -78.29684 -455.04559 0 87300 -455.04569 -455.04569 -9.6686156 -10.906971 1.6388559 -19.737731 -455.04569 0 87307 -455.04573 -455.04573 68.248777 75.407786 102.03185 27.306692 -455.04573 0 Loop time of 0.0294559 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 = -455.045588446 -455.045731805 -455.045731805 Force two-norm initial, final = 0.104761 0.16068 Force max component initial, final = 0.0965696 0.125841 Final line search alpha, max atom move = 3.05374e-07 3.84288e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021397 | 0.021397 | 0.021397 | 0.0 | 72.64 Neigh | 0.0051351 | 0.0051351 | 0.0051351 | 0.0 | 17.43 Comm | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 3.42 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.06 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.001872 | | | 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: 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 = 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 : 87307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87307 -455.05963 -455.05963 -12.873237 79.506011 74.419429 -192.54515 -455.05963 0 87310 -455.05968 -455.05968 28.901651 29.929172 28.419237 28.356543 -455.05968 0 Loop time of 0.017508 on 1 procs for 3 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.059628004 -455.059677419 -455.059677419 Force two-norm initial, final = 0.280436 0.0885361 Force max component initial, final = 0.237464 0.0369068 Final line search alpha, max atom move = 1.0336e-06 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014179 | 0.014179 | 0.014179 | 0.0 | 80.98 Neigh | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 8.52 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001233 | | | 7.04 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 : 87310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87310 -455.08085 -455.08085 -95.638386 25.734144 -12.637639 -300.01166 -455.08085 0 87336 -455.08312 -455.08312 32.836906 33.787291 30.202566 34.52086 -455.08312 0 Loop time of 0.0482972 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 = -455.080851302 -455.083117859 -455.083117859 Force two-norm initial, final = 0.402931 0.075269 Force max component initial, final = 0.369991 0.0425744 Final line search alpha, max atom move = 2.04473e-06 8.70529e-08 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034575 | 0.034575 | 0.034575 | 0.0 | 71.59 Neigh | 0.0085287 | 0.0085287 | 0.0085287 | 0.0 | 17.66 Comm | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.11 Other | | 0.003475 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87336 -455.11454 -455.11454 -145.64108 13.256579 -26.50109 -423.67873 -455.11454 0 87385 -455.11655 -455.11655 -10.468753 -8.4043556 9.2080717 -32.209974 -455.11655 0 Loop time of 0.087235 on 1 procs for 49 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 = -455.114536979 -455.116549719 -455.116549719 Force two-norm initial, final = 0.542489 0.0444935 Force max component initial, final = 0.52242 0.039721 Final line search alpha, max atom move = 3.8147e-06 1.51523e-07 Iterations, force evaluations = 49 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058853 | 0.058853 | 0.058853 | 0.0 | 67.46 Neigh | 0.019217 | 0.019217 | 0.019217 | 0.0 | 22.03 Comm | 0.0031514 | 0.0031514 | 0.0031514 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.09 Other | | 0.005932 | | | 6.80 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: 15600 ave 15600 max 15600 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 = 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 : 87385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87385 -455.15852 -455.15852 -237.69183 -48.443885 -59.972205 -604.65939 -455.15852 0 87400 -455.16099 -455.16099 3.1893047 -26.782885 -53.820765 90.171565 -455.16099 0 87410 -455.16144 -455.16144 35.804445 45.961921 25.048684 36.402729 -455.16144 0 Loop time of 0.054601 on 1 procs for 25 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 = -455.158515538 -455.161435574 -455.161435574 Force two-norm initial, final = 0.770229 0.0830349 Force max component initial, final = 0.745462 0.0566452 Final line search alpha, max atom move = 1.1017e-06 6.24061e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033842 | 0.033842 | 0.033842 | 0.0 | 61.98 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 27.94 Comm | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 3.83 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 | | 0.003343 | | | 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 = 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 : 87410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87410 -455.21454 -455.21454 -229.4639 -3.8262643 -51.946561 -632.61889 -455.21454 0 87467 -455.21971 -455.21971 45.584024 36.518562 42.506295 57.727215 -455.21971 0 Loop time of 0.0805631 on 1 procs for 57 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 = -455.214543662 -455.219711251 -455.219711251 Force two-norm initial, final = 0.806454 0.103047 Force max component initial, final = 0.779731 0.071165 Final line search alpha, max atom move = 6.56708e-07 4.67347e-08 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054734 | 0.054734 | 0.054734 | 0.0 | 67.94 Neigh | 0.017642 | 0.017642 | 0.017642 | 0.0 | 21.90 Comm | 0.0029719 | 0.0029719 | 0.0029719 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.10 Other | | 0.005138 | | | 6.38 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: 15624 ave 15624 max 15624 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 = 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 : 87467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87467 -455.28415 -455.28415 -243.31658 -0.36604404 -40.4031 -689.18059 -455.28415 0 87500 -455.28956 -455.28956 -60.963444 -43.253663 -152.57165 12.934985 -455.28956 0 87521 -455.29041 -455.29041 41.739188 48.29392 29.375187 47.548458 -455.29041 0 Loop time of 0.0765672 on 1 procs for 54 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 = -455.284149934 -455.290409339 -455.290409339 Force two-norm initial, final = 0.881297 0.0989317 Force max component initial, final = 0.849211 0.0594801 Final line search alpha, max atom move = 7.95057e-07 4.729e-08 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055655 | 0.055655 | 0.055655 | 0.0 | 72.69 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 16.59 Comm | 0.0025172 | 0.0025172 | 0.0025172 | 0.0 | 3.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.005615 | | | 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: 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 = 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 : 87521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87521 -455.3638 -455.3638 -256.62839 35.895564 -55.263303 -750.51742 -455.3638 0 87571 -455.37128 -455.37128 6.3484269 6.4171501 2.6849062 9.9432243 -455.37128 0 Loop time of 0.0830679 on 1 procs for 50 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 = -455.363796108 -455.371283523 -455.371283523 Force two-norm initial, final = 0.967497 0.0299485 Force max component initial, final = 0.92453 0.0122524 Final line search alpha, max atom move = 1.24537e-05 1.52588e-07 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052147 | 0.052147 | 0.052147 | 0.0 | 62.78 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 26.75 Comm | 0.0032375 | 0.0032375 | 0.0032375 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.0054 | | | 6.50 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 = 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 : 87571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87571 -455.45076 -455.45076 -304.01986 -5.1472954 -81.580579 -825.3317 -455.45076 0 87600 -455.45795 -455.45795 -111.77082 -73.068611 -87.049316 -175.19453 -455.45795 0 87617 -455.45873 -455.45873 28.324758 3.0530083 -9.690344 91.611611 -455.45873 0 Loop time of 0.0867989 on 1 procs for 46 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 = -455.450756555 -455.458730503 -455.458730503 Force two-norm initial, final = 1.05542 0.118614 Force max component initial, final = 1.01641 0.112868 Final line search alpha, max atom move = 6.75956e-07 7.62939e-08 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054669 | 0.054669 | 0.054669 | 0.0 | 62.98 Neigh | 0.022916 | 0.022916 | 0.022916 | 0.0 | 26.40 Comm | 0.0032759 | 0.0032759 | 0.0032759 | 0.0 | 3.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.10 Other | | 0.005838 | | | 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: 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 = 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 : 87617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87617 -455.54012 -455.54012 -295.49169 -42.467093 -87.495482 -756.51248 -455.54012 0 87671 -455.54785 -455.54785 58.928471 61.941153 57.444662 57.399598 -455.54785 0 Loop time of 0.085124 on 1 procs for 54 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 = -455.540119203 -455.547847406 -455.547847406 Force two-norm initial, final = 0.97865 0.13374 Force max component initial, final = 0.931382 0.0762148 Final line search alpha, max atom move = 5.05766e-07 3.85468e-08 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056862 | 0.056862 | 0.056862 | 0.0 | 66.80 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 22.66 Comm | 0.0030434 | 0.0030434 | 0.0030434 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.08 Other | | 0.005856 | | | 6.88 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: 15624 ave 15624 max 15624 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 = 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 : 87671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87671 -455.62613 -455.62613 -271.02065 -40.369273 -5.244255 -767.44841 -455.62613 0 87700 -455.63397 -455.63397 81.230036 -17.089678 112.68073 148.09905 -455.63397 0 87747 -455.63878 -455.63878 8.2200057 2.6612611 5.8456427 16.153113 -455.63878 0 Loop time of 0.112041 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.626126111 -455.638783216 -455.638783216 Force two-norm initial, final = 0.98872 0.0296845 Force max component initial, final = 0.944567 0.0198889 Final line search alpha, max atom move = 8.59597e-06 1.70965e-07 Iterations, force evaluations = 76 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072608 | 0.072608 | 0.072608 | 0.0 | 64.81 Neigh | 0.027611 | 0.027611 | 0.027611 | 0.0 | 24.64 Comm | 0.0041656 | 0.0041656 | 0.0041656 | 0.0 | 3.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.09 Other | | 0.007538 | | | 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: 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 : 87747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87747 -455.71374 -455.71374 -325.23121 -168.61578 -29.251691 -777.82617 -455.71374 0 87800 -455.71969 -455.71969 -134.95784 -66.491438 -261.48486 -76.897232 -455.71969 0 87819 -455.72016 -455.72016 67.353889 87.003381 53.4377 61.620586 -455.72016 0 Loop time of 0.094317 on 1 procs for 72 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 = -455.713735506 -455.720158148 -455.720158148 Force two-norm initial, final = 1.01356 0.149752 Force max component initial, final = 0.95709 0.107007 Final line search alpha, max atom move = 3.73281e-07 3.99437e-08 Iterations, force evaluations = 72 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065089 | 0.065089 | 0.065089 | 0.0 | 69.01 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 20.45 Comm | 0.0033119 | 0.0033119 | 0.0033119 | 0.0 | 3.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.10 Other | | 0.006507 | | | 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: 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 = 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 : 87819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87819 -455.78474 -455.78474 -242.3112 -150.73533 57.746034 -633.94429 -455.78474 0 87886 -455.78827 -455.78827 6.5158724 10.725021 -2.2063163 11.028912 -455.78827 0 Loop time of 0.0975409 on 1 procs for 67 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 = -455.784740237 -455.788272249 -455.788272249 Force two-norm initial, final = 0.829548 0.0257104 Force max component initial, final = 0.779821 0.0135715 Final line search alpha, max atom move = 1.52588e-05 2.07084e-07 Iterations, force evaluations = 67 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064985 | 0.064985 | 0.064985 | 0.0 | 66.62 Neigh | 0.022328 | 0.022328 | 0.022328 | 0.0 | 22.89 Comm | 0.0035193 | 0.0035193 | 0.0035193 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.08 Other | | 0.006628 | | | 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: 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 = 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 : 87886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87886 -455.83514 -455.83514 -244.55477 -267.97502 47.641689 -513.33098 -455.83514 0 87900 -455.83721 -455.83721 -4.9354622 -50.840946 -60.449483 96.484042 -455.83721 0 87913 -455.83764 -455.83764 2.2619148 11.502503 -1.5342001 -3.1825587 -455.83764 0 Loop time of 0.041317 on 1 procs for 27 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 = -455.835138052 -455.83764109 -455.83764109 Force two-norm initial, final = 0.736009 0.0255135 Force max component initial, final = 0.631342 0.014146 Final line search alpha, max atom move = 1.07867e-05 1.52588e-07 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030955 | 0.030955 | 0.030955 | 0.0 | 74.92 Neigh | 0.0060358 | 0.0060358 | 0.0060358 | 0.0 | 14.61 Comm | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 3.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.002928 | | | 7.09 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 = 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 : 87913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87913 -455.86455 -455.86455 -160.40476 -265.15643 102.76687 -318.82472 -455.86455 0 87973 -455.8663 -455.8663 47.97259 73.706209 51.419845 18.791715 -455.8663 0 Loop time of 0.0770571 on 1 procs for 60 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 = -455.864554883 -455.866297713 -455.866297713 Force two-norm initial, final = 0.535029 0.114459 Force max component initial, final = 0.392057 0.0906459 Final line search alpha, max atom move = 8.4167e-07 7.62939e-08 Iterations, force evaluations = 60 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054094 | 0.054094 | 0.054094 | 0.0 | 70.20 Neigh | 0.01478 | 0.01478 | 0.01478 | 0.0 | 19.18 Comm | 0.0027092 | 0.0027092 | 0.0027092 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.09 Other | | 0.005404 | | | 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: 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 = 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 : 87973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87973 -455.87326 -455.87326 1.0655308 -149.83695 220.20066 -67.16712 -455.87326 0 87976 -455.87335 -455.87335 26.534042 36.260212 5.9495951 37.39232 -455.87335 0 Loop time of 0.0167639 on 1 procs for 3 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 = -455.873264505 -455.87335229 -455.87335229 Force two-norm initial, final = 0.339072 0.0710192 Force max component initial, final = 0.270744 0.045979 Final line search alpha, max atom move = 1.21135e-06 5.56967e-08 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014187 | 0.014187 | 0.014187 | 0.0 | 84.63 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 4.47 Comm | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.00134 | | | 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 = 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 : 87976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87976 -455.86286 -455.86286 96.481931 -101.44798 225.04365 165.85012 -455.86286 0 87981 -455.86291 -455.86291 4.5520017 14.295293 9.0654548 -9.7047425 -455.86291 0 Loop time of 0.0234909 on 1 procs for 5 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 = -455.862864465 -455.862906053 -455.862906053 Force two-norm initial, final = 0.366532 0.0346072 Force max component initial, final = 0.276695 0.0175822 Final line search alpha, max atom move = 8.20381e-06 1.44241e-07 Iterations, force evaluations = 5 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018092 | 0.018092 | 0.018092 | 0.0 | 77.02 Neigh | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 11.58 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001898 | | | 8.08 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 = 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 : 87981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87981 -455.83972 -455.83972 159.64204 -63.900556 263.03782 279.78885 -455.83972 0 87993 -455.84052 -455.84052 41.31275 34.890765 32.967169 56.080318 -455.84052 0 Loop time of 0.02772 on 1 procs for 12 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 = -455.839723888 -455.840517023 -455.840517023 Force two-norm initial, final = 0.490864 0.102354 Force max component initial, final = 0.344024 0.0689505 Final line search alpha, max atom move = 8.73316e-07 6.02156e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019499 | 0.019499 | 0.019499 | 0.0 | 70.34 Neigh | 0.0054071 | 0.0054071 | 0.0054071 | 0.0 | 19.51 Comm | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001833 | | | 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: 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 : 87993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87993 -455.84457 -455.84457 21.25058 28.78234 21.031198 13.938202 -455.84457 0 87994 -455.84457 -455.84457 21.25058 28.78234 21.031198 13.938202 -455.84457 0 Loop time of 0.011626 on 1 procs for 1 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 = -455.844568121 -455.844568121 -455.844568121 Force two-norm initial, final = 0.0719069 0.0719069 Force max component initial, final = 0.0353928 0.0353928 Final line search alpha, max atom move = 2.15563e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010368 | 0.010368 | 0.010368 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.10 Other | | 0.0009339 | | | 8.03 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87994 -455.81561 -455.81561 212.92319 -25.230872 278.02201 385.97842 -455.81561 0 88000 -455.81609 -455.81609 -514.03089 -462.77513 -852.56042 -226.75712 -455.81609 0 88022 -455.81686 -455.81686 53.422585 130.44107 -16.437385 46.264073 -455.81686 0 Loop time of 0.0566249 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 = -455.815614506 -455.816864633 -455.816864633 Force two-norm initial, final = 0.592971 0.173344 Force max component initial, final = 0.474626 0.160474 Final line search alpha, max atom move = 2.37715e-07 3.8147e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040538 | 0.040538 | 0.040538 | 0.0 | 71.59 Neigh | 0.0096016 | 0.0096016 | 0.0096016 | 0.0 | 16.96 Comm | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 3.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004492 | | | 7.93 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 = 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 : 88022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88022 -455.78633 -455.78633 243.84247 72.857875 219.67895 438.99059 -455.78633 0 88046 -455.7876 -455.7876 23.522926 21.171496 21.297687 28.099596 -455.7876 0 Loop time of 0.039037 on 1 procs for 24 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 = -455.786331764 -455.787597113 -455.787597113 Force two-norm initial, final = 0.619839 0.0566504 Force max component initial, final = 0.539867 0.0345524 Final line search alpha, max atom move = 2.4261e-06 8.38274e-08 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026253 | 0.026253 | 0.026253 | 0.0 | 67.25 Neigh | 0.0088601 | 0.0088601 | 0.0088601 | 0.0 | 22.70 Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002475 | | | 6.34 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: 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 : 88046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88046 -455.75972 -455.75972 191.71719 -38.610277 220.19168 393.57018 -455.75972 0 88098 -455.76139 -455.76139 7.1174067 7.3939763 7.6335836 6.3246601 -455.76139 0 Loop time of 0.0669909 on 1 procs for 52 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 = -455.759723157 -455.761392227 -455.761392227 Force two-norm initial, final = 0.566177 0.0187199 Force max component initial, final = 0.484076 0.00938969 Final line search alpha, max atom move = 3.05176e-05 2.8655e-07 Iterations, force evaluations = 52 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047741 | 0.047741 | 0.047741 | 0.0 | 71.27 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 18.43 Comm | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.10 Other | | 0.004591 | | | 6.85 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: 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 = 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 : 88098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88098 -455.73975 -455.73975 140.10031 -42.792144 156.56399 306.52909 -455.73975 0 88100 -455.7398 -455.7398 -37.668929 -32.578075 -19.392231 -61.036481 -455.7398 0 88115 -455.74034 -455.74034 -22.39002 -5.9582806 -34.170197 -27.041584 -455.74034 0 Loop time of 0.031215 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 = -455.739748376 -455.740336522 -455.740336522 Force two-norm initial, final = 0.434757 0.0579258 Force max component initial, final = 0.377064 0.0420348 Final line search alpha, max atom move = 4.33349e-06 1.82157e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021835 | 0.021835 | 0.021835 | 0.0 | 69.95 Neigh | 0.0062242 | 0.0062242 | 0.0062242 | 0.0 | 19.94 Comm | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 3.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002015 | | | 6.45 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88115 -455.72653 -455.72653 72.929757 -36.009276 62.075198 192.72335 -455.72653 0 88132 -455.72702 -455.72702 3.2582949 11.702802 -20.439567 18.51165 -455.72702 0 Loop time of 0.0351582 on 1 procs for 17 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 = -455.726534168 -455.727022629 -455.727022629 Force two-norm initial, final = 0.260501 0.0459 Force max component initial, final = 0.237095 0.0251461 Final line search alpha, max atom move = 3.03402e-06 7.62939e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02451 | 0.02451 | 0.02451 | 0.0 | 69.71 Neigh | 0.0067828 | 0.0067828 | 0.0067828 | 0.0 | 19.29 Comm | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002547 | | | 7.25 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 : 88132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88132 -455.72223 -455.72223 56.862255 7.3235024 19.154709 144.10855 -455.72223 0 88133 -455.72223 -455.72223 56.862255 7.3235024 19.154709 144.10855 -455.72223 0 Loop time of 0.0167301 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 = -455.722228918 -455.722228918 -455.722228918 Force two-norm initial, final = 0.184878 0.184878 Force max component initial, final = 0.177296 0.177296 Final line search alpha, max atom move = 2.1516e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014051 | 0.014051 | 0.014051 | 0.0 | 83.99 Neigh | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 4.16 Comm | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001479 | | | 8.84 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: 15624 ave 15624 max 15624 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 : 88133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88133 -455.72664 -455.72664 68.94446 30.801839 2.0141713 174.01737 -455.72664 0 88134 -455.72664 -455.72664 68.94446 30.801839 2.0141713 174.01737 -455.72664 0 Loop time of 0.016643 on 1 procs for 1 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 = -455.726635656 -455.726635656 -455.726635656 Force two-norm initial, final = 0.221423 0.221423 Force max component initial, final = 0.214093 0.214093 Final line search alpha, max atom move = 1.7818e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013684 | 0.013684 | 0.013684 | 0.0 | 82.22 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 6.64 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001347 | | | 8.09 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88134 -455.7397 -455.7397 38.982839 78.761987 -70.467178 108.65371 -455.7397 0 88157 -455.74003 -455.74003 11.399148 20.569153 13.873627 -0.24533632 -455.74003 0 Loop time of 0.050576 on 1 procs for 23 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 = -455.739695645 -455.740029567 -455.740029567 Force two-norm initial, final = 0.188479 0.0355259 Force max component initial, final = 0.133676 0.0253044 Final line search alpha, max atom move = 5.65567e-06 1.43114e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036369 | 0.036369 | 0.036369 | 0.0 | 71.91 Neigh | 0.0085194 | 0.0085194 | 0.0085194 | 0.0 | 16.84 Comm | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.0039 | | | 7.71 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: 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 : 88157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88157 -455.75986 -455.75986 -60.066731 80.584948 -108.34151 -152.44363 -455.75986 0 88176 -455.7602 -455.7602 8.7855599 35.259999 6.2858 -15.189119 -455.7602 0 Loop time of 0.0384588 on 1 procs for 19 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 = -455.759861613 -455.760196394 -455.760196394 Force two-norm initial, final = 0.259986 0.0513124 Force max component initial, final = 0.187554 0.0433743 Final line search alpha, max atom move = 3.51794e-06 1.52588e-07 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026947 | 0.026947 | 0.026947 | 0.0 | 70.07 Neigh | 0.0074472 | 0.0074472 | 0.0074472 | 0.0 | 19.36 Comm | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002628 | | | 6.83 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 = 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 : 88176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88176 -455.78489 -455.78489 -101.3375 96.772724 -161.09031 -239.69491 -455.78489 0 88198 -455.7854 -455.7854 17.789039 23.465482 16.351737 13.549897 -455.7854 0 Loop time of 0.0414121 on 1 procs for 22 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 = -455.78488782 -455.785404308 -455.785404308 Force two-norm initial, final = 0.38256 0.0421787 Force max component initial, final = 0.294887 0.0288607 Final line search alpha, max atom move = 5.28705e-06 1.52588e-07 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026971 | 0.026971 | 0.026971 | 0.0 | 65.13 Neigh | 0.01037 | 0.01037 | 0.01037 | 0.0 | 25.04 Comm | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.00249 | | | 6.01 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: 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 = 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 : 88198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88198 -455.81204 -455.81204 -122.68722 75.125939 -185.8291 -257.35849 -455.81204 0 88200 -455.81213 -455.81213 -42.524179 -60.671982 -58.470072 -8.4304837 -455.81213 0 88209 -455.81266 -455.81266 16.748781 14.81157 12.584204 22.850568 -455.81266 0 Loop time of 0.028795 on 1 procs for 11 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 = -455.812044186 -455.812656211 -455.812656211 Force two-norm initial, final = 0.411465 0.0475711 Force max component initial, final = 0.316593 0.0281126 Final line search alpha, max atom move = 2.85374e-06 8.02259e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021506 | 0.021506 | 0.021506 | 0.0 | 74.69 Neigh | 0.0041275 | 0.0041275 | 0.0041275 | 0.0 | 14.33 Comm | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 3.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.04 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002135 | | | 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: 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 = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88209 -455.83764 -455.83764 -136.34535 54.496316 -208.92432 -254.60804 -455.83764 0 88220 -455.83859 -455.83859 4.5159306 -6.5542347 21.40425 -1.302224 -455.83859 0 Loop time of 0.0271521 on 1 procs for 11 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 = -455.837644819 -455.838590178 -455.838590178 Force two-norm initial, final = 0.423912 0.0499455 Force max component initial, final = 0.313181 0.0263303 Final line search alpha, max atom move = 2.54103e-06 6.69059e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021009 | 0.021009 | 0.021009 | 0.0 | 77.38 Neigh | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 12.07 Comm | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001982 | | | 7.30 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 : 88220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88220 -455.85845 -455.85845 -129.9005 44.360244 -201.53328 -232.52845 -455.85845 0 88231 -455.85918 -455.85918 18.349017 7.936268 13.627471 33.483311 -455.85918 0 Loop time of 0.0278759 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 = -455.858449536 -455.859184135 -455.859184135 Force two-norm initial, final = 0.391387 0.0621912 Force max component initial, final = 0.285997 0.0411852 Final line search alpha, max atom move = 2.84767e-06 1.17282e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021316 | 0.021316 | 0.021316 | 0.0 | 76.47 Neigh | 0.0035744 | 0.0035744 | 0.0035744 | 0.0 | 12.82 Comm | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002068 | | | 7.42 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88231 -455.8693 -455.8693 -50.814909 115.80007 -184.64119 -83.603608 -455.8693 0 88236 -455.86937 -455.86937 76.645018 106.24924 71.388663 52.297155 -455.86937 0 Loop time of 0.0174341 on 1 procs for 5 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 = -455.869301239 -455.869367229 -455.869367229 Force two-norm initial, final = 0.2912 0.176685 Force max component initial, final = 0.227077 0.130635 Final line search alpha, max atom move = 2.9415e-07 3.84262e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014955 | 0.014955 | 0.014955 | 0.0 | 85.78 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.10 Comm | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001284 | | | 7.37 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: 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 : 88236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88236 -455.86445 -455.86445 107.70017 295.87987 -79.559951 106.78057 -455.86445 0 88243 -455.86486 -455.86486 99.195321 58.958714 124.96013 113.66712 -455.86486 0 Loop time of 0.0256131 on 1 procs for 7 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.864454906 -455.864856583 -455.864856583 Force two-norm initial, final = 0.401068 0.221891 Force max component initial, final = 0.363854 0.153719 Final line search alpha, max atom move = 1.74623e-07 2.68428e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020939 | 0.020939 | 0.020939 | 0.0 | 81.75 Neigh | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 6.77 Comm | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002088 | | | 8.15 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 : 88243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88243 -455.84009 -455.84009 239.44537 320.97564 23.280177 374.08029 -455.84009 0 88276 -455.84068 -455.84068 0.85254931 0.42264537 -0.2201138 2.3551164 -455.84068 0 Loop time of 0.0673161 on 1 procs for 33 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 = -455.840093635 -455.840684471 -455.840684471 Force two-norm initial, final = 0.612537 0.00639652 Force max component initial, final = 0.460021 0.00289605 Final line search alpha, max atom move = 0.000244141 7.07043e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045189 | 0.045189 | 0.045189 | 0.0 | 67.13 Neigh | 0.014892 | 0.014892 | 0.014892 | 0.0 | 22.12 Comm | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.004802 | | | 7.13 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: 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 : 88276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88276 -455.79382 -455.79382 228.45405 273.6283 -54.809108 466.54296 -455.79382 0 88300 -455.79565 -455.79565 13.015326 -21.436316 -25.978954 86.461247 -455.79565 0 88304 -455.79565 -455.79565 17.172585 7.5318242 6.849546 37.136386 -455.79565 0 Loop time of 0.0599821 on 1 procs for 28 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 = -455.793815479 -455.795654905 -455.795654905 Force two-norm initial, final = 0.687403 0.0511214 Force max component initial, final = 0.573808 0.0456687 Final line search alpha, max atom move = 3.0017e-06 1.37083e-07 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036774 | 0.036774 | 0.036774 | 0.0 | 61.31 Neigh | 0.016942 | 0.016942 | 0.016942 | 0.0 | 28.24 Comm | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 3.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003915 | | | 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: 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 : 88304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88304 -455.72808 -455.72808 308.06789 242.81353 -3.6582983 685.04844 -455.72808 0 88357 -455.7319 -455.7319 9.8114835 14.498234 13.830763 1.105454 -455.7319 0 Loop time of 0.0888689 on 1 procs for 53 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 = -455.728084767 -455.7319028 -455.7319028 Force two-norm initial, final = 0.919528 0.040543 Force max component initial, final = 0.842663 0.0178378 Final line search alpha, max atom move = 4.27709e-06 7.62939e-08 Iterations, force evaluations = 53 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062606 | 0.062606 | 0.062606 | 0.0 | 70.45 Neigh | 0.016212 | 0.016212 | 0.016212 | 0.0 | 18.24 Comm | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.09 Other | | 0.006961 | | | 7.83 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: 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 = 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 : 88357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88357 -455.64748 -455.64748 337.09985 181.62852 37.015636 792.6554 -455.64748 0 88400 -455.6535 -455.6535 -15.65183 -11.327961 -14.325941 -21.301589 -455.6535 0 88414 -455.65359 -455.65359 5.7623664 -2.2212182 -1.1216752 20.629993 -455.65359 0 Loop time of 0.0870609 on 1 procs for 57 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 = -455.647484274 -455.653588517 -455.653588517 Force two-norm initial, final = 1.04287 0.0361165 Force max component initial, final = 0.975214 0.0253749 Final line search alpha, max atom move = 6.1123e-06 1.55099e-07 Iterations, force evaluations = 57 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058804 | 0.058804 | 0.058804 | 0.0 | 67.54 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 22.54 Comm | 0.0030179 | 0.0030179 | 0.0030179 | 0.0 | 3.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.07 Other | | 0.005535 | | | 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: 15624 ave 15624 max 15624 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 = 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 : 88414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88414 -455.55909 -455.55909 347.10337 91.123017 48.548118 901.63899 -455.55909 0 88484 -455.5672 -455.5672 7.2624134 10.05741 4.5375203 7.1923097 -455.5672 0 Loop time of 0.1172 on 1 procs for 70 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 = -455.559088621 -455.567200857 -455.567200857 Force two-norm initial, final = 1.1541 0.0303616 Force max component initial, final = 1.10955 0.0123827 Final line search alpha, max atom move = 7.62939e-06 9.44727e-08 Iterations, force evaluations = 70 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072687 | 0.072687 | 0.072687 | 0.0 | 62.02 Neigh | 0.033189 | 0.033189 | 0.033189 | 0.0 | 28.32 Comm | 0.0042827 | 0.0042827 | 0.0042827 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.08 Other | | 0.006953 | | | 5.93 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: 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 = 79 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 : 88484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88484 -455.46989 -455.46989 347.69643 42.831526 75.015267 925.24249 -455.46989 0 88500 -455.476 -455.476 -3.7339981 17.51225 90.721172 -119.43542 -455.476 0 88510 -455.4764 -455.4764 11.741443 -2.4092182 0.92763123 36.705917 -455.4764 0 Loop time of 0.044781 on 1 procs for 26 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 = -455.469893653 -455.476402878 -455.476402878 Force two-norm initial, final = 1.18384 0.0542953 Force max component initial, final = 1.13887 0.0451664 Final line search alpha, max atom move = 3.1202e-06 1.40928e-07 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030043 | 0.030043 | 0.030043 | 0.0 | 67.09 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 22.75 Comm | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 3.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.18 Other | | 0.002791 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 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 : 88510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88510 -455.37925 -455.37925 343.18752 -12.236042 80.182238 961.61636 -455.37925 0 88600 -455.38761 -455.38761 2.9178722 3.8594114 -7.7582166 12.652422 -455.38761 0 88611 -455.38764 -455.38764 -8.8682016 -19.906402 -14.263225 7.5650227 -455.38764 0 Loop time of 0.137332 on 1 procs for 101 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 = -455.379246077 -455.38764346 -455.38764346 Force two-norm initial, final = 1.22417 0.0347995 Force max component initial, final = 1.18394 0.024523 Final line search alpha, max atom move = 6.61687e-06 1.62266e-07 Iterations, force evaluations = 101 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092353 | 0.092353 | 0.092353 | 0.0 | 67.25 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 22.50 Comm | 0.0048993 | 0.0048993 | 0.0048993 | 0.0 | 3.57 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.08 Other | | 0.009054 | | | 6.59 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: 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 = 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 : 88611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88611 -455.29739 -455.29739 310.18736 -36.398684 66.82242 900.13834 -455.29739 0 88664 -455.3037 -455.3037 8.7687126 26.037114 -10.938872 11.207895 -455.3037 0 Loop time of 0.077528 on 1 procs for 53 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 = -455.29739143 -455.303700492 -455.303700492 Force two-norm initial, final = 1.14752 0.0455136 Force max component initial, final = 1.10855 0.0320843 Final line search alpha, max atom move = 5.46084e-06 1.75207e-07 Iterations, force evaluations = 53 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054791 | 0.054791 | 0.054791 | 0.0 | 70.67 Neigh | 0.014541 | 0.014541 | 0.014541 | 0.0 | 18.76 Comm | 0.0026739 | 0.0026739 | 0.0026739 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.10 Other | | 0.005446 | | | 7.02 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 = 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 : 88664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88664 -455.22339 -455.22339 318.14352 32.803778 67.891667 853.73513 -455.22339 0 88700 -455.22882 -455.22882 -94.584298 -143.5697 -94.633522 -45.549669 -455.22882 0 88728 -455.23002 -455.23002 -17.434732 -3.1183213 -31.818627 -17.367248 -455.23002 0 Loop time of 0.0972838 on 1 procs for 64 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 = -455.223387655 -455.230021151 -455.230021151 Force two-norm initial, final = 1.08652 0.0549423 Force max component initial, final = 1.05168 0.0392082 Final line search alpha, max atom move = 3.34649e-06 1.3121e-07 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064363 | 0.064363 | 0.064363 | 0.0 | 66.16 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 23.84 Comm | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 3.60 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 | | 0.006124 | | | 6.29 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: 15600 ave 15600 max 15600 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 = 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 : 88728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88728 -455.16403 -455.16403 271.24767 30.240557 42.160912 741.34153 -455.16403 0 88764 -455.16842 -455.16842 11.336436 -4.4033896 -0.33789738 38.750596 -455.16842 0 Loop time of 0.0623579 on 1 procs for 36 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 = -455.164028506 -455.168422983 -455.168422983 Force two-norm initial, final = 0.947172 0.0546164 Force max component initial, final = 0.91349 0.0477399 Final line search alpha, max atom move = 2.58532e-06 1.23423e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041693 | 0.041693 | 0.041693 | 0.0 | 66.86 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 23.08 Comm | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.00403 | | | 6.46 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 = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88764 -455.11632 -455.11632 263.46814 30.976835 66.448052 692.97952 -455.11632 0 88800 -455.12003 -455.12003 10.31286 -83.819669 200.13364 -85.375389 -455.12003 0 88851 -455.12101 -455.12101 17.626921 31.831175 9.3854938 11.664093 -455.12101 0 Loop time of 0.11705 on 1 procs for 87 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 = -455.11631714 -455.121013829 -455.121013829 Force two-norm initial, final = 0.879595 0.0461906 Force max component initial, final = 0.854108 0.0392471 Final line search alpha, max atom move = 3.88787e-06 1.52588e-07 Iterations, force evaluations = 87 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079042 | 0.079042 | 0.079042 | 0.0 | 67.53 Neigh | 0.02645 | 0.02645 | 0.02645 | 0.0 | 22.60 Comm | 0.0040765 | 0.0040765 | 0.0040765 | 0.0 | 3.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.08 Other | | 0.007361 | | | 6.29 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: 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 = 65 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 : 88851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88851 -455.08303 -455.08303 216.4412 54.155684 63.006539 532.16137 -455.08303 0 88885 -455.08535 -455.08535 17.680916 27.173339 10.134966 15.734442 -455.08535 0 Loop time of 0.0688848 on 1 procs for 34 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 = -455.083025258 -455.085350652 -455.085350652 Force two-norm initial, final = 0.68076 0.0532015 Force max component initial, final = 0.656051 0.0335084 Final line search alpha, max atom move = 2.27686e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047156 | 0.047156 | 0.047156 | 0.0 | 68.46 Neigh | 0.014322 | 0.014322 | 0.014322 | 0.0 | 20.79 Comm | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.004957 | | | 7.20 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: 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 = 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 : 88885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88885 -455.05976 -455.05976 160.64157 37.468245 49.632402 394.82406 -455.05976 0 88900 -455.06044 -455.06044 -34.108996 -19.40324 -23.388896 -59.534853 -455.06044 0 88925 -455.06083 -455.06083 6.0004432 9.4446843 -6.6423433 15.198989 -455.06083 0 Loop time of 0.0622501 on 1 procs for 40 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 = -455.059758074 -455.060826636 -455.060826636 Force two-norm initial, final = 0.502032 0.0369978 Force max component initial, final = 0.486839 0.018739 Final line search alpha, max atom move = 4.42097e-06 8.28446e-08 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04392 | 0.04392 | 0.04392 | 0.0 | 70.55 Neigh | 0.011933 | 0.011933 | 0.011933 | 0.0 | 19.17 Comm | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 3.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004221 | | | 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: 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 : 88925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88925 -455.0446 -455.0446 98.068009 11.501866 17.449073 265.25309 -455.0446 0 88942 -455.04521 -455.04521 -11.885865 -16.828784 -9.6102783 -9.2185334 -455.04521 0 Loop time of 0.0411699 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 = -455.044600762 -455.045207261 -455.045207261 Force two-norm initial, final = 0.340391 0.0386528 Force max component initial, final = 0.327113 0.0207562 Final line search alpha, max atom move = 7.11733e-06 1.47729e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028399 | 0.028399 | 0.028399 | 0.0 | 68.98 Neigh | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 20.26 Comm | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002976 | | | 7.23 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: 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 : 88942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88942 -455.03738 -455.03738 32.946221 -16.71583 0.32363198 115.23086 -455.03738 0 89000 -455.03823 -455.03823 19.587824 33.54751 30.091615 -4.875653 -455.03823 0 89020 -455.03834 -455.03834 9.0861448 7.3326285 7.3202619 12.605544 -455.03834 0 Loop time of 0.143128 on 1 procs for 78 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 = -455.037383207 -455.038338024 -455.038338024 Force two-norm initial, final = 0.154349 0.0244457 Force max component initial, final = 0.142118 0.0155467 Final line search alpha, max atom move = 1.66869e-05 2.59427e-07 Iterations, force evaluations = 78 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074887 | 0.074887 | 0.074887 | 0.0 | 52.32 Neigh | 0.054203 | 0.054203 | 0.054203 | 0.0 | 37.87 Comm | 0.0061023 | 0.0061023 | 0.0061023 | 0.0 | 4.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.07 Other | | 0.007814 | | | 5.46 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: 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 = 128 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89020 -455.03806 -455.03806 10.670072 10.162642 4.758423 17.08915 -455.03806 0 89022 -455.03806 -455.03806 4.3735442 3.9552187 -1.0083009 10.173715 -455.03806 0 Loop time of 0.0157869 on 1 procs for 2 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 = -455.038055279 -455.038055344 -455.038055344 Force two-norm initial, final = 0.0286975 0.0192446 Force max component initial, final = 0.0210774 0.0125481 Final line search alpha, max atom move = 2.43205e-05 3.05176e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012463 | 0.012463 | 0.012463 | 0.0 | 78.95 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 10.03 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001229 | | | 7.79 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89022 -455.04487 -455.04487 -34.895625 9.9733532 -15.721251 -98.938978 -455.04487 0 89040 -455.04497 -455.04497 3.9763449 -22.594637 22.827462 11.69621 -455.04497 0 Loop time of 0.0340161 on 1 procs for 18 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 = -455.044871298 -455.044972197 -455.044972197 Force two-norm initial, final = 0.1289 0.0449847 Force max component initial, final = 0.12203 0.0281549 Final line search alpha, max atom move = 4.98487e-06 1.40349e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023529 | 0.023529 | 0.023529 | 0.0 | 69.17 Neigh | 0.007061 | 0.007061 | 0.007061 | 0.0 | 20.76 Comm | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002177 | | | 6.40 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: 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 : 89040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89040 -455.05928 -455.05928 -79.60022 -18.541953 -5.5219624 -214.73674 -455.05928 0 89078 -455.05968 -455.05968 13.412708 15.35928 7.7333263 17.145519 -455.05968 0 Loop time of 0.0625019 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 = -455.059280774 -455.059684633 -455.059684633 Force two-norm initial, final = 0.271975 0.0322892 Force max component initial, final = 0.264842 0.0211474 Final line search alpha, max atom move = 1.00707e-05 2.12968e-07 Iterations, force evaluations = 38 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042345 | 0.042345 | 0.042345 | 0.0 | 67.75 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 21.34 Comm | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.00452 | | | 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: 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 = 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 : 89078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89078 -455.08228 -455.08228 -118.42167 9.7975784 -35.576982 -329.4856 -455.08228 0 89095 -455.08306 -455.08306 2.9992273 -6.9117243 10.763429 5.1459776 -455.08306 0 Loop time of 0.0296071 on 1 procs for 17 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.082275214 -455.083056167 -455.083056167 Force two-norm initial, final = 0.419796 0.0279869 Force max component initial, final = 0.406331 0.0132721 Final line search alpha, max atom move = 1.52588e-05 2.02516e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023255 | 0.023255 | 0.023255 | 0.0 | 78.54 Neigh | 0.0032992 | 0.0032992 | 0.0032992 | 0.0 | 11.14 Comm | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002058 | | | 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89095 -455.11493 -455.11493 -178.41564 -28.701617 -46.743335 -459.80196 -455.11493 0 89100 -455.11576 -455.11576 -310.68177 -626.00806 -371.27646 65.239207 -455.11576 0 89122 -455.11667 -455.11667 17.42076 -0.40296593 23.182932 29.482315 -455.11667 0 Loop time of 0.04566 on 1 procs for 27 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 = -455.114929669 -455.1166652 -455.1166652 Force two-norm initial, final = 0.584689 0.0571191 Force max component initial, final = 0.56697 0.0363595 Final line search alpha, max atom move = 2.42879e-06 8.83096e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032538 | 0.032538 | 0.032538 | 0.0 | 71.26 Neigh | 0.0083489 | 0.0083489 | 0.0083489 | 0.0 | 18.29 Comm | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.12 Other | | 0.0031 | | | 6.79 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89122 -455.15829 -455.15829 -208.92457 -41.205945 -45.11865 -540.44913 -455.15829 0 89143 -455.16176 -455.16176 36.540449 38.908619 -4.9490866 75.661815 -455.16176 0 Loop time of 0.049469 on 1 procs for 21 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 = -455.158287527 -455.16175833 -455.16175833 Force two-norm initial, final = 0.698282 0.119342 Force max component initial, final = 0.666295 0.0932928 Final line search alpha, max atom move = 5.62236e-07 5.24526e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034748 | 0.034748 | 0.034748 | 0.0 | 70.24 Neigh | 0.0092726 | 0.0092726 | 0.0092726 | 0.0 | 18.74 Comm | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003583 | | | 7.24 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: 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 = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89143 -455.21591 -455.21591 -231.87165 -10.716755 -82.401782 -602.49643 -455.21591 0 89200 -455.22098 -455.22098 -101.69462 -118.93282 -148.82049 -37.33055 -455.22098 0 89213 -455.2211 -455.2211 13.832781 2.9651009 15.777843 22.755399 -455.2211 0 Loop time of 0.101349 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 = -455.215909218 -455.221103218 -455.221103218 Force two-norm initial, final = 0.768752 0.0410462 Force max component initial, final = 0.742594 0.0280513 Final line search alpha, max atom move = 5.34697e-06 1.49989e-07 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069173 | 0.069173 | 0.069173 | 0.0 | 68.25 Neigh | 0.021486 | 0.021486 | 0.021486 | 0.0 | 21.20 Comm | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 3.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.08 Other | | 0.006886 | | | 6.79 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 = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89213 -455.2865 -455.2865 -277.3854 -32.441139 -67.063578 -732.6515 -455.2865 0 89267 -455.29253 -455.29253 41.867861 13.608838 50.625136 61.369609 -455.29253 0 Loop time of 0.0702579 on 1 procs for 54 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 = -455.286497223 -455.292526582 -455.292526582 Force two-norm initial, final = 0.93656 0.111259 Force max component initial, final = 0.902784 0.0756406 Final line search alpha, max atom move = 5.36974e-07 4.06171e-08 Iterations, force evaluations = 54 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049812 | 0.049812 | 0.049812 | 0.0 | 70.90 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 18.98 Comm | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.09 Other | | 0.004664 | | | 6.64 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: 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89267 -455.36608 -455.36608 -257.26137 1.0463847 -33.921366 -738.90914 -455.36608 0 89297 -455.37319 -455.37319 2.4229771 -1.3412693 -11.857942 20.468143 -455.37319 0 Loop time of 0.055264 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 = -455.366083007 -455.373188468 -455.373188468 Force two-norm initial, final = 0.955874 0.0425177 Force max component initial, final = 0.910226 0.0252216 Final line search alpha, max atom move = 4.01435e-06 1.01248e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037031 | 0.037031 | 0.037031 | 0.0 | 67.01 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 22.28 Comm | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.10 Other | | 0.003771 | | | 6.82 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: 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 : 89297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89297 -455.45241 -455.45241 -308.72358 -14.987297 -96.658037 -814.52541 -455.45241 0 89300 -455.45287 -455.45287 147.20781 56.397613 66.820254 318.40557 -455.45287 0 89400 -455.46254 -455.46254 39.980687 25.439279 69.388085 25.114697 -455.46254 0 89406 -455.46257 -455.46257 39.699849 100.86946 47.063038 -28.832948 -455.46257 0 Loop time of 0.156334 on 1 procs for 109 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 = -455.452410161 -455.462569661 -455.462569661 Force two-norm initial, final = 1.04318 0.142585 Force max component initial, final = 1.0031 0.124151 Final line search alpha, max atom move = 4.59572e-07 5.70564e-08 Iterations, force evaluations = 109 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10231 | 0.10231 | 0.10231 | 0.0 | 65.45 Neigh | 0.037792 | 0.037792 | 0.037792 | 0.0 | 24.17 Comm | 0.0056963 | 0.0056963 | 0.0056963 | 0.0 | 3.64 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.08 Other | | 0.01037 | | | 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: 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 = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89406 -455.54593 -455.54593 -290.09871 53.999867 -30.045116 -894.25087 -455.54593 0 89438 -455.55262 -455.55262 76.269482 86.700751 57.203197 84.904499 -455.55262 0 Loop time of 0.054446 on 1 procs for 32 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 = -455.545932246 -455.552622754 -455.552622754 Force two-norm initial, final = 1.139 0.168569 Force max component initial, final = 1.10093 0.106665 Final line search alpha, max atom move = 4.02262e-07 4.29074e-08 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03681 | 0.03681 | 0.03681 | 0.0 | 67.61 Neigh | 0.011945 | 0.011945 | 0.011945 | 0.0 | 21.94 Comm | 0.0018907 | 0.0018907 | 0.0018907 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003753 | | | 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: 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 = 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 : 89438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89438 -455.63353 -455.63353 -262.19086 -19.333868 -4.8449108 -762.39379 -455.63353 0 89500 -455.64161 -455.64161 37.454349 65.77501 62.553848 -15.965811 -455.64161 0 89503 -455.64163 -455.64163 16.579481 7.2598696 13.649447 28.829126 -455.64163 0 Loop time of 0.0961039 on 1 procs for 65 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.63353081 -455.641625454 -455.641625454 Force two-norm initial, final = 0.9762 0.045357 Force max component initial, final = 0.938313 0.0354957 Final line search alpha, max atom move = 5.37263e-06 1.90706e-07 Iterations, force evaluations = 65 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060904 | 0.060904 | 0.060904 | 0.0 | 63.37 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 26.29 Comm | 0.0035579 | 0.0035579 | 0.0035579 | 0.0 | 3.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.08 Other | | 0.006264 | | | 6.52 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: 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 = 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 : 89503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89503 -455.71683 -455.71683 -319.55818 -167.97208 -22.013935 -768.68852 -455.71683 0 89574 -455.72264 -455.72264 1.1783295 0.091485249 0.34646322 3.0970399 -455.72264 0 Loop time of 0.102765 on 1 procs for 71 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 = -455.716830548 -455.722636441 -455.722636441 Force two-norm initial, final = 0.999326 0.0188697 Force max component initial, final = 0.945831 0.0038121 Final line search alpha, max atom move = 3.05176e-05 1.16336e-07 Iterations, force evaluations = 71 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063178 | 0.063178 | 0.063178 | 0.0 | 61.48 Neigh | 0.029379 | 0.029379 | 0.029379 | 0.0 | 28.59 Comm | 0.0039291 | 0.0039291 | 0.0039291 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.09 Other | | 0.006187 | | | 6.02 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: 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 = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89574 -455.78553 -455.78553 -307.32498 -240.30943 0.74425076 -682.40977 -455.78553 0 89600 -455.78939 -455.78939 -127.8827 -148.83434 96.535764 -331.34952 -455.78939 0 89680 -455.79077 -455.79077 11.704029 7.1190624 18.278731 9.7142935 -455.79077 0 Loop time of 0.147093 on 1 procs for 106 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 = -455.78553029 -455.790772201 -455.790772201 Force two-norm initial, final = 0.915917 0.0323638 Force max component initial, final = 0.839468 0.0224753 Final line search alpha, max atom move = 6.78913e-06 1.52588e-07 Iterations, force evaluations = 106 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10026 | 0.10026 | 0.10026 | 0.0 | 68.16 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 21.10 Comm | 0.0051968 | 0.0051968 | 0.0051968 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.09 Other | | 0.01044 | | | 7.10 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: 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 = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89680 -455.83742 -455.83742 -240.24648 -275.03112 67.530149 -513.23846 -455.83742 0 89700 -455.83976 -455.83976 -9.6137458 -33.749557 -10.767792 15.676111 -455.83976 0 89707 -455.83992 -455.83992 8.3516808 6.0352051 17.464426 1.5554115 -455.83992 0 Loop time of 0.0465591 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 = -455.837417414 -455.839920413 -455.839920413 Force two-norm initial, final = 0.739209 0.0371097 Force max component initial, final = 0.63122 0.0214689 Final line search alpha, max atom move = 4.97097e-06 1.06721e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032586 | 0.032586 | 0.032586 | 0.0 | 69.99 Neigh | 0.0088315 | 0.0088315 | 0.0088315 | 0.0 | 18.97 Comm | 0.001646 | 0.001646 | 0.001646 | 0.0 | 3.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.16 Other | | 0.003404 | | | 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 = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89707 -455.86666 -455.86666 -154.16308 -272.40196 121.76225 -311.84954 -455.86666 0 89748 -455.86858 -455.86858 36.12029 59.664121 13.89762 34.79913 -455.86858 0 Loop time of 0.0551369 on 1 procs for 41 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 = -455.866662614 -455.868583906 -455.868583906 Force two-norm initial, final = 0.539524 0.0914533 Force max component initial, final = 0.383474 0.0733778 Final line search alpha, max atom move = 1.03974e-06 7.62939e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037535 | 0.037535 | 0.037535 | 0.0 | 68.08 Neigh | 0.011981 | 0.011981 | 0.011981 | 0.0 | 21.73 Comm | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003519 | | | 6.38 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 = 35 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 : 89748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89748 -455.87542 -455.87542 -8.6284553 -160.65315 182.52278 -47.754999 -455.87542 0 89751 -455.87549 -455.87549 57.405285 56.473441 46.280675 69.461739 -455.87549 0 Loop time of 0.0182879 on 1 procs for 3 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 = -455.875422725 -455.875493304 -455.875493304 Force two-norm initial, final = 0.307728 0.131114 Force max component initial, final = 0.224417 0.0854082 Final line search alpha, max atom move = 4.46643e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015181 | 0.015181 | 0.015181 | 0.0 | 83.01 Neigh | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 5.70 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.14 Other | | 0.001504 | | | 8.23 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 : 89751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89751 -455.86523 -455.86523 130.15682 -75.918765 266.35873 200.03048 -455.86523 0 89761 -455.86538 -455.86538 14.985988 30.496596 24.967175 -10.505806 -455.86538 0 Loop time of 0.029161 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 = -455.865231439 -455.865376927 -455.865376927 Force two-norm initial, final = 0.421119 0.0557678 Force max component initial, final = 0.327483 0.0375085 Final line search alpha, max atom move = 2.03404e-06 7.62939e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02064 | 0.02064 | 0.02064 | 0.0 | 70.78 Neigh | 0.0054443 | 0.0054443 | 0.0054443 | 0.0 | 18.67 Comm | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002021 | | | 6.93 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: 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 : 89761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89761 -455.84286 -455.84286 171.93758 -41.951834 278.93556 278.82902 -455.84286 0 89785 -455.84359 -455.84359 24.719089 21.321272 44.29949 8.5365058 -455.84359 0 Loop time of 0.0486128 on 1 procs for 24 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 = -455.842861001 -455.843587275 -455.843587275 Force two-norm initial, final = 0.496214 0.0652328 Force max component initial, final = 0.342969 0.0544654 Final line search alpha, max atom move = 2.65837e-06 1.44789e-07 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033748 | 0.033748 | 0.033748 | 0.0 | 69.42 Neigh | 0.0096049 | 0.0096049 | 0.0096049 | 0.0 | 19.76 Comm | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.10 Other | | 0.003535 | | | 7.27 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: 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 All done Total wall time: 0:02:33 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (4.99703 2.88503 136.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6627 5.77007 7.06686 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, 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 -454.81272 -454.81272 3372.2474 289.98937 289.98937 9536.7635 -454.81272 0 100 -455.45039 -455.45039 -79.396118 43.760044 -145.39822 -136.55018 -455.45039 0 167 -455.45663 -455.45663 82.870304 95.368328 89.576067 63.666516 -455.45663 0 Loop time of 0.230897 on 1 procs for 167 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 = -454.812722258 -455.456627035 -455.456627035 Force two-norm initial, final = 12.6364 0.180296 Force max component initial, final = 11.7243 0.117528 Final line search alpha, max atom move = 2.27658e-07 2.67562e-08 Iterations, force evaluations = 167 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13378 | 0.13378 | 0.13378 | 0.0 | 57.94 Neigh | 0.07304 | 0.07304 | 0.07304 | 0.0 | 31.63 Comm | 0.0096862 | 0.0096862 | 0.0096862 | 0.0 | 4.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01437 | | | 6.23 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: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 152 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -455.63388 -455.63388 -982.11103 -195.59906 -283.18213 -2467.5519 -455.63388 0 200 -455.85787 -455.85787 94.353604 330.1589 -135.17747 88.079382 -455.85787 0 241 -455.86819 -455.86819 51.545794 46.786182 51.67222 56.178981 -455.86819 0 Loop time of 0.105862 on 1 procs for 74 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 = -455.633877619 -455.868194592 -455.868194592 Force two-norm initial, final = 3.26113 0.122663 Force max component initial, final = 3.03822 0.0692749 Final line search alpha, max atom move = 4.10806e-07 2.84585e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070268 | 0.070268 | 0.070268 | 0.0 | 66.38 Neigh | 0.024631 | 0.024631 | 0.024631 | 0.0 | 23.27 Comm | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 3.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007077 | | | 6.68 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -455.86795 -455.86795 52.906988 15.378463 84.841522 58.500979 -455.86795 0 262 -455.87263 -455.87263 -48.799688 -24.748814 -68.204764 -53.445485 -455.87263 0 Loop time of 0.0348952 on 1 procs for 21 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 = -455.867954304 -455.872632378 -455.872632378 Force two-norm initial, final = 0.138917 0.126616 Force max component initial, final = 0.104313 0.0838541 Final line search alpha, max atom move = 6.91668e-07 5.79992e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026593 | 0.026593 | 0.026593 | 0.0 | 76.21 Neigh | 0.0046356 | 0.0046356 | 0.0046356 | 0.0 | 13.28 Comm | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002489 | | | 7.13 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 = 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -455.87193 -455.87193 -44.016575 -53.277544 -34.001421 -44.770762 -455.87193 0 287 -455.87274 -455.87274 32.632383 11.863592 45.361995 40.671562 -455.87274 0 Loop time of 0.041774 on 1 procs for 25 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 = -455.871925473 -455.872742772 -455.872742772 Force two-norm initial, final = 0.113454 0.0921692 Force max component initial, final = 0.0655083 0.055774 Final line search alpha, max atom move = 1.36791e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030552 | 0.030552 | 0.030552 | 0.0 | 73.14 Neigh | 0.0067046 | 0.0067046 | 0.0067046 | 0.0 | 16.05 Comm | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.00298 | | | 7.13 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -455.87159 -455.87159 40.630379 -13.894359 80.721298 55.064197 -455.87159 0 300 -455.87176 -455.87176 52.642564 38.546258 81.872164 37.50927 -455.87176 0 324 -455.87238 -455.87238 17.333432 18.939438 17.872788 15.188069 -455.87238 0 Loop time of 0.0665731 on 1 procs for 37 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 = -455.871593421 -455.87237681 -455.87237681 Force two-norm initial, final = 0.131656 0.0410563 Force max component initial, final = 0.0992475 0.0232883 Final line search alpha, max atom move = 3.54527e-06 8.25631e-08 Iterations, force evaluations = 37 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047097 | 0.047097 | 0.047097 | 0.0 | 70.75 Neigh | 0.012003 | 0.012003 | 0.012003 | 0.0 | 18.03 Comm | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 3.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.005025 | | | 7.55 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 = 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 : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324 -455.87081 -455.87081 28.203674 -4.3548078 54.182641 34.783188 -455.87081 0 345 -455.87081 -455.87081 22.160279 -9.3929143 47.374887 28.498863 -455.87081 0 Loop time of 0.0597079 on 1 procs for 21 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.870808343 -455.870808565 -455.870808565 Force two-norm initial, final = 0.0815006 0.0714187 Force max component initial, final = 0.0666189 0.0582486 Final line search alpha, max atom move = 1.3098e-06 7.62939e-08 Iterations, force evaluations = 21 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052671 | 0.052671 | 0.052671 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.12 Other | | 0.005322 | | | 8.91 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345 -455.86883 -455.86883 35.790569 -30.488552 84.782928 53.077331 -455.86883 0 381 -455.86914 -455.86914 8.1848922 6.7495807 23.655887 -5.8507911 -455.86914 0 Loop time of 0.0428209 on 1 procs for 36 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 = -455.868832206 -455.869136077 -455.869136077 Force two-norm initial, final = 0.130502 0.0351496 Force max component initial, final = 0.104243 0.0290843 Final line search alpha, max atom move = 5.2464e-06 1.52588e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03487 | 0.03487 | 0.03487 | 0.0 | 81.43 Neigh | 0.0035067 | 0.0035067 | 0.0035067 | 0.0 | 8.19 Comm | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.00314 | | | 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 = 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -455.8668 -455.8668 24.631791 -12.248007 62.337557 23.805823 -455.8668 0 400 -455.86732 -455.86732 23.7859 30.887129 45.910417 -5.4398443 -455.86732 0 416 -455.8675 -455.8675 5.0909007 21.223987 0.09639183 -6.0476768 -455.8675 0 Loop time of 0.0507739 on 1 procs for 35 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 = -455.86679668 -455.867503426 -455.867503426 Force two-norm initial, final = 0.0858109 0.035049 Force max component initial, final = 0.076647 0.026098 Final line search alpha, max atom move = 8.25298e-06 2.15386e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037679 | 0.037679 | 0.037679 | 0.0 | 74.21 Neigh | 0.0076129 | 0.0076129 | 0.0076129 | 0.0 | 14.99 Comm | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 3.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003681 | | | 7.25 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 = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416 -455.86485 -455.86485 23.523384 4.5870014 38.957146 27.026006 -455.86485 0 417 -455.86485 -455.86485 23.523384 4.5870014 38.957146 27.026006 -455.86485 0 Loop time of 0.0166228 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 = -455.864851778 -455.864851778 -455.864851778 Force two-norm initial, final = 0.0616148 0.0616148 Force max component initial, final = 0.0479002 0.0479002 Final line search alpha, max atom move = 3.18554e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014528 | 0.014528 | 0.014528 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001622 | | | 9.76 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: 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 -455.86186 -455.86186 44.96336 -10.409448 79.193315 66.106213 -455.86186 0 420 -455.86187 -455.86187 22.508231 19.481709 28.059032 19.983953 -455.86187 0 Loop time of 0.0202279 on 1 procs for 3 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 = -455.861862277 -455.861867616 -455.861867616 Force two-norm initial, final = 0.129408 0.0534101 Force max component initial, final = 0.097373 0.034499 Final line search alpha, max atom move = 2.82724e-06 9.75367e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016959 | 0.016959 | 0.016959 | 0.0 | 83.84 Neigh | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 4.48 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001719 | | | 8.50 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: 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420 -455.85857 -455.85857 45.4586 5.8237773 68.827346 61.724677 -455.85857 0 421 -455.85857 -455.85857 45.4586 5.8237773 68.827346 61.724677 -455.85857 0 Loop time of 0.0135012 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.858566086 -455.858566086 -455.858566086 Force two-norm initial, final = 0.11798 0.11798 Force max component initial, final = 0.0846285 0.0846285 Final line search alpha, max atom move = 4.50758e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011404 | 0.011404 | 0.011404 | 0.0 | 84.47 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 5.27 Comm | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.0009964 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -455.85497 -455.85497 70.519349 -6.660314 110.55676 107.6616 -455.85497 0 422 -455.85497 -455.85497 70.519349 -6.660314 110.55676 107.6616 -455.85497 0 Loop time of 0.017632 on 1 procs for 1 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 = -455.854966209 -455.854966209 -455.854966209 Force two-norm initial, final = 0.194709 0.194709 Force max component initial, final = 0.135938 0.135938 Final line search alpha, max atom move = 2.8062e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014846 | 0.014846 | 0.014846 | 0.0 | 84.20 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.17 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001521 | | | 8.63 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: 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 : 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 -455.85109 -455.85109 97.136603 -18.220484 152.62995 157.00034 -455.85109 0 423 -455.85109 -455.85109 97.136603 -18.220484 152.62995 157.00034 -455.85109 0 Loop time of 0.021348 on 1 procs for 1 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 = -455.851088341 -455.851088341 -455.851088341 Force two-norm initial, final = 0.276123 0.276123 Force max component initial, final = 0.193044 0.193044 Final line search alpha, max atom move = 9.88038e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018064 | 0.018064 | 0.018064 | 0.0 | 84.62 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.34 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001937 | | | 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: 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -455.84695 -455.84695 125.32829 -29.053422 195.44088 209.59742 -455.84695 0 427 -455.84698 -455.84698 30.903289 32.539781 42.528493 17.641594 -455.84698 0 Loop time of 0.0258071 on 1 procs for 4 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 = -455.846950829 -455.846977223 -455.846977223 Force two-norm initial, final = 0.361542 0.099421 Force max component initial, final = 0.257716 0.0522886 Final line search alpha, max atom move = 7.29547e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020629 | 0.020629 | 0.020629 | 0.0 | 79.93 Neigh | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 8.48 Comm | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.13 Other | | 0.002142 | | | 8.30 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: 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 : 427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427 -455.84262 -455.84262 60.141152 22.225653 85.745343 72.452461 -455.84262 0 428 -455.84262 -455.84262 60.141152 22.225653 85.745343 72.452461 -455.84262 0 Loop time of 0.0165901 on 1 procs for 1 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 = -455.84261853 -455.84261853 -455.84261853 Force two-norm initial, final = 0.165821 0.165821 Force max component initial, final = 0.105436 0.105436 Final line search alpha, max atom move = 3.61801e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013602 | 0.013602 | 0.013602 | 0.0 | 81.99 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 6.59 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001362 | | | 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: 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 : 428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428 -455.83804 -455.83804 90.694649 12.24313 129.3102 130.53062 -455.83804 0 429 -455.83804 -455.83804 90.694649 12.24313 129.3102 130.53062 -455.83804 0 Loop time of 0.0160041 on 1 procs for 1 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 = -455.838039655 -455.838039655 -455.838039655 Force two-norm initial, final = 0.249668 0.249668 Force max component initial, final = 0.160507 0.160507 Final line search alpha, max atom move = 1.18833e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013505 | 0.013505 | 0.013505 | 0.0 | 84.38 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 4.48 Comm | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001309 | | | 8.18 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: 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 : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429 -455.83326 -455.83326 121.65289 2.3358096 172.65831 189.96454 -455.83326 0 454 -455.83445 -455.83445 40.729268 33.333369 52.833642 36.020792 -455.83445 0 Loop time of 0.0497291 on 1 procs for 25 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 = -455.833260197 -455.834450924 -455.834450924 Force two-norm initial, final = 0.338838 0.0912038 Force max component initial, final = 0.233589 0.0649667 Final line search alpha, max atom move = 1.17435e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035527 | 0.035527 | 0.035527 | 0.0 | 71.44 Neigh | 0.0087724 | 0.0087724 | 0.0087724 | 0.0 | 17.64 Comm | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.11 Other | | 0.003654 | | | 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 = 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 : 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 -455.82982 -455.82982 72.147905 25.054103 94.781851 96.607761 -455.82982 0 485 -455.82982 -455.82982 57.668853 12.003451 79.732398 81.27071 -455.82982 0 Loop time of 0.104236 on 1 procs for 31 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.829823449 -455.829824332 -455.829824332 Force two-norm initial, final = 0.171016 0.142892 Force max component initial, final = 0.118799 0.0999397 Final line search alpha, max atom move = 0.0125075 0.00125 Iterations, force evaluations = 31 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066885 | 0.066885 | 0.066885 | 0.0 | 64.17 Neigh | 0.026172 | 0.026172 | 0.026172 | 0.0 | 25.11 Comm | 0.0038898 | 0.0038898 | 0.0038898 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.10 Other | | 0.007187 | | | 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: 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 = 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 : 485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485 -455.82504 -455.82504 89.462028 3.7296787 121.76717 142.88923 -455.82504 0 499 -455.82521 -455.82521 9.1228188 5.6010173 6.8829478 14.884492 -455.82521 0 Loop time of 0.037782 on 1 procs for 14 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 = -455.825044214 -455.825205839 -455.825205839 Force two-norm initial, final = 0.23398 0.0381014 Force max component initial, final = 0.175714 0.0183033 Final line search alpha, max atom move = 8.33661e-06 1.52588e-07 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027318 | 0.027318 | 0.027318 | 0.0 | 72.30 Neigh | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 16.76 Comm | 0.001296 | 0.001296 | 0.001296 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002805 | | | 7.42 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 = 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 : 499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499 -455.82044 -455.82044 41.018853 -2.3123531 48.013552 77.35536 -455.82044 0 500 -455.82044 -455.82044 41.018853 -2.3123531 48.013552 77.35536 -455.82044 0 Loop time of 0.013844 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 = -455.820436887 -455.820436887 -455.820436887 Force two-norm initial, final = 0.114682 0.114682 Force max component initial, final = 0.09513 0.09513 Final line search alpha, max atom move = 8.01997e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011716 | 0.011716 | 0.011716 | 0.0 | 84.63 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 5.14 Comm | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001011 | | | 7.30 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: 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 : 500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500 -455.81555 -455.81555 72.67922 -10.840619 88.6359 140.24238 -455.81555 0 525 -455.8159 -455.8159 7.3166291 1.5722691 17.550472 2.8271461 -455.8159 0 Loop time of 0.048558 on 1 procs for 25 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 = -455.815554945 -455.815896102 -455.815896102 Force two-norm initial, final = 0.206683 0.0336819 Force max component initial, final = 0.172467 0.0215837 Final line search alpha, max atom move = 7.06959e-06 1.52588e-07 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034746 | 0.034746 | 0.034746 | 0.0 | 71.56 Neigh | 0.0086811 | 0.0086811 | 0.0086811 | 0.0 | 17.88 Comm | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003452 | | | 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: 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 = 16 Displacing atoms ... WARNING: Using '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 -455.81104 -455.81104 39.000975 -6.6653798 57.470871 66.197434 -455.81104 0 527 -455.81104 -455.81104 33.317513 -11.385485 51.492993 59.845029 -455.81104 0 Loop time of 0.0225921 on 1 procs for 2 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 = -455.811040355 -455.811040632 -455.811040632 Force two-norm initial, final = 0.110696 0.100926 Force max component initial, final = 0.0814115 0.0735993 Final line search alpha, max atom move = 1.03661e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01869 | 0.01869 | 0.01869 | 0.0 | 82.73 Neigh | 0.00143 | 0.00143 | 0.00143 | 0.0 | 6.33 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001818 | | | 8.05 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527 -455.80611 -455.80611 64.70472 -20.213034 90.705493 123.6217 -455.80611 0 536 -455.80624 -455.80624 96.380515 114.79797 50.228798 124.11477 -455.80624 0 Loop time of 0.0301669 on 1 procs for 9 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 = -455.806110182 -455.806235369 -455.806235369 Force two-norm initial, final = 0.193264 0.218448 Force max component initial, final = 0.152034 0.152634 Final line search alpha, max atom move = 1.57125e-07 2.39825e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02207 | 0.02207 | 0.02207 | 0.0 | 73.16 Neigh | 0.0048778 | 0.0048778 | 0.0048778 | 0.0 | 16.17 Comm | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002203 | | | 7.30 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: 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 = 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 : 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 -455.80136 -455.80136 127.37392 106.08215 88.523092 187.51652 -455.80136 0 537 -455.80136 -455.80136 127.37392 106.08215 88.523092 187.51652 -455.80136 0 Loop time of 0.016638 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 = -455.801356304 -455.801356304 -455.801356304 Force two-norm initial, final = 0.287549 0.287549 Force max component initial, final = 0.23061 0.23061 Final line search alpha, max atom move = 8.27088e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013794 | 0.013794 | 0.013794 | 0.0 | 82.91 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 6.55 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001237 | | | 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: 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 : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537 -455.79644 -455.79644 158.33579 96.88783 126.54562 251.57393 -455.79644 0 559 -455.79673 -455.79673 46.668677 60.490908 37.539301 41.975821 -455.79673 0 Loop time of 0.049181 on 1 procs for 22 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 = -455.796438582 -455.796733648 -455.796733648 Force two-norm initial, final = 0.367999 0.103464 Force max component initial, final = 0.309389 0.0744017 Final line search alpha, max atom move = 8.59682e-07 6.39618e-08 Iterations, force evaluations = 22 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038066 | 0.038066 | 0.038066 | 0.0 | 77.40 Neigh | 0.0057294 | 0.0057294 | 0.0057294 | 0.0 | 11.65 Comm | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.00382 | | | 7.77 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: 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 : 559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559 -455.79191 -455.79191 76.992675 51.393847 74.341078 105.2431 -455.79191 0 561 -455.79191 -455.79191 59.809182 35.096966 57.31009 87.020491 -455.79191 0 Loop time of 0.018115 on 1 procs for 2 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 = -455.791906824 -455.791907791 -455.791907791 Force two-norm initial, final = 0.172413 0.137489 Force max component initial, final = 0.129438 0.107027 Final line search alpha, max atom move = 3.56424e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014729 | 0.014729 | 0.014729 | 0.0 | 81.31 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 8.14 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001361 | | | 7.52 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561 -455.78708 -455.78708 89.721875 25.687891 93.490331 149.9874 -455.78708 0 562 -455.78708 -455.78708 89.721875 25.687891 93.490331 149.9874 -455.78708 0 Loop time of 0.0142062 on 1 procs for 1 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 = -455.78707938 -455.78707938 -455.78707938 Force two-norm initial, final = 0.223073 0.223073 Force max component initial, final = 0.184471 0.184471 Final line search alpha, max atom move = 2.06791e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011996 | 0.011996 | 0.011996 | 0.0 | 84.44 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 5.37 Comm | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.12 Other | | 0.001042 | | | 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: 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 : 562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562 -455.78227 -455.78227 119.13303 16.057039 128.81887 212.52317 -455.78227 0 586 -455.7827 -455.7827 -13.603881 -13.535287 -17.833481 -9.4428734 -455.7827 0 Loop time of 0.043772 on 1 procs for 24 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 = -455.782267687 -455.782704184 -455.782704184 Force two-norm initial, final = 0.311203 0.0377219 Force max component initial, final = 0.261384 0.0219347 Final line search alpha, max atom move = 1.08397e-05 2.37766e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028567 | 0.028567 | 0.028567 | 0.0 | 65.26 Neigh | 0.0098569 | 0.0098569 | 0.0098569 | 0.0 | 22.52 Comm | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003798 | | | 8.68 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: 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 = 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 : 586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586 -455.7781 -455.7781 14.852809 -22.789604 15.933323 51.414707 -455.7781 0 587 -455.7781 -455.7781 14.852809 -22.789604 15.933323 51.414707 -455.7781 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 = -455.7780989 -455.7780989 -455.7780989 Force two-norm initial, final = 0.0757762 0.0757762 Force max component initial, final = 0.0632407 0.0632407 Final line search alpha, max atom move = 1.20641e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014452 | 0.014452 | 0.014452 | 0.0 | 82.73 Neigh | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 5.95 Comm | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001459 | | | 8.35 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: 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587 -455.77354 -455.77354 42.751365 -32.149602 48.988467 111.41523 -455.77354 0 600 -455.77371 -455.77371 42.936115 18.16476 5.6088221 105.03476 -455.77371 0 629 -455.77428 -455.77428 7.9134167 1.1239997 19.960013 2.656237 -455.77428 0 Loop time of 0.0697088 on 1 procs for 42 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 = -455.773542986 -455.774281171 -455.774281171 Force two-norm initial, final = 0.158623 0.0280463 Force max component initial, final = 0.137042 0.0245521 Final line search alpha, max atom move = 1.28035e-05 3.14352e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04489 | 0.04489 | 0.04489 | 0.0 | 64.40 Neigh | 0.01781 | 0.01781 | 0.01781 | 0.0 | 25.55 Comm | 0.0025513 | 0.0025513 | 0.0025513 | 0.0 | 3.66 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.07 Other | | 0.004388 | | | 6.29 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: 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 = 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 : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629 -455.76994 -455.76994 34.657621 -8.099863 51.214884 60.857843 -455.76994 0 634 -455.76994 -455.76994 17.414558 -21.52964 32.875662 40.897652 -455.76994 0 Loop time of 0.0249929 on 1 procs for 5 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 = -455.769939607 -455.769940384 -455.769940384 Force two-norm initial, final = 0.100556 0.0728457 Force max component initial, final = 0.0748578 0.0503061 Final line search alpha, max atom move = 1.5166e-06 7.62939e-08 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018777 | 0.018777 | 0.018777 | 0.0 | 75.13 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 14.59 Comm | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001724 | | | 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634 -455.76568 -455.76568 43.277643 -30.82082 63.053584 97.600164 -455.76568 0 671 -455.76607 -455.76607 -16.64756 -13.936904 -19.086518 -16.919258 -455.76607 0 Loop time of 0.0636542 on 1 procs for 37 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.765680435 -455.766073891 -455.766073891 Force two-norm initial, final = 0.151873 0.0388925 Force max component initial, final = 0.120054 0.0234776 Final line search alpha, max atom move = 4.83357e-06 1.13481e-07 Iterations, force evaluations = 37 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048588 | 0.048588 | 0.048588 | 0.0 | 76.33 Neigh | 0.0078073 | 0.0078073 | 0.0078073 | 0.0 | 12.27 Comm | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.11 Other | | 0.005213 | | | 8.19 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: 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 : 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 -455.76201 -455.76201 8.50528 -22.567704 10.075952 38.007592 -455.76201 0 672 -455.76201 -455.76201 8.50528 -22.567704 10.075952 38.007592 -455.76201 0 Loop time of 0.012229 on 1 procs for 1 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.76201138 -455.76201138 -455.76201138 Force two-norm initial, final = 0.0602933 0.0602933 Force max component initial, final = 0.0467533 0.0467533 Final line search alpha, max atom move = 3.26368e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010234 | 0.010234 | 0.010234 | 0.0 | 83.68 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 5.76 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.09 Other | | 0.0009308 | | | 7.61 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: 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 : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 -455.75806 -455.75806 32.938258 -31.183993 37.94959 92.049176 -455.75806 0 682 -455.75814 -455.75814 -16.240545 -10.632154 -22.010878 -16.078604 -455.75814 0 Loop time of 0.0226099 on 1 procs for 10 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 = -455.758058702 -455.758135267 -455.758135267 Force two-norm initial, final = 0.133079 0.0386532 Force max component initial, final = 0.11323 0.027076 Final line search alpha, max atom move = 6.73464e-06 1.82347e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016688 | 0.016688 | 0.016688 | 0.0 | 73.81 Neigh | 0.0036948 | 0.0036948 | 0.0036948 | 0.0 | 16.34 Comm | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.001473 | | | 6.52 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: 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 = 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 : 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 -455.75437 -455.75437 7.0957168 -18.914906 4.4164543 35.785602 -455.75437 0 691 -455.75442 -455.75442 -2.4265951 -5.722946 -15.562247 14.005407 -455.75442 0 Loop time of 0.0255561 on 1 procs for 9 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 = -455.754370296 -455.754419536 -455.754419536 Force two-norm initial, final = 0.0529334 0.0326941 Force max component initial, final = 0.0440214 0.0191438 Final line search alpha, max atom move = 7.97062e-06 1.52588e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018322 | 0.018322 | 0.018322 | 0.0 | 71.69 Neigh | 0.0049353 | 0.0049353 | 0.0049353 | 0.0 | 19.31 Comm | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001483 | | | 5.80 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: 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 = 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 : 691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691 -455.75084 -455.75084 20.047898 -13.561072 9.674526 64.030241 -455.75084 0 694 -455.75084 -455.75084 22.235218 16.679619 22.518534 27.507502 -455.75084 0 Loop time of 0.0160499 on 1 procs for 3 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 = -455.750839728 -455.750841318 -455.750841318 Force two-norm initial, final = 0.0832159 0.0512808 Force max component initial, final = 0.078767 0.0338369 Final line search alpha, max atom move = 2.59307e-06 8.77413e-08 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012218 | 0.012218 | 0.012218 | 0.0 | 76.13 Neigh | 0.002172 | 0.002172 | 0.002172 | 0.0 | 13.53 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001129 | | | 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: 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 = 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 : 694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694 -455.74741 -455.74741 43.629631 8.8255956 46.430967 75.63233 -455.74741 0 700 -455.74744 -455.74744 -103.91702 -145.00626 -153.79896 -12.945836 -455.74744 0 729 -455.74765 -455.74765 25.471393 28.522004 49.402497 -1.5103207 -455.74765 0 Loop time of 0.0586541 on 1 procs for 35 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 = -455.747412361 -455.747654632 -455.747654632 Force two-norm initial, final = 0.112264 0.0712407 Force max component initial, final = 0.0930392 0.0607757 Final line search alpha, max atom move = 8.07958e-06 4.91042e-07 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038141 | 0.038141 | 0.038141 | 0.0 | 65.03 Neigh | 0.014889 | 0.014889 | 0.014889 | 0.0 | 25.38 Comm | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.003499 | | | 5.96 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: 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 = 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 : 729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729 -455.74446 -455.74446 45.723963 21.176412 71.682101 44.313375 -455.74446 0 737 -455.74446 -455.74446 21.078248 -1.2039017 44.613828 19.824818 -455.74446 0 Loop time of 0.035228 on 1 procs for 8 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 = -455.744459369 -455.744460216 -455.744460216 Force two-norm initial, final = 0.108152 0.0622844 Force max component initial, final = 0.088181 0.0548829 Final line search alpha, max atom move = 2.78025e-06 1.52588e-07 Iterations, force evaluations = 8 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030914 | 0.030914 | 0.030914 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.003278 | | | 9.31 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737 -455.74144 -455.74144 40.435881 -8.0305244 65.667448 63.67072 -455.74144 0 738 -455.74144 -455.74144 40.435881 -8.0305244 65.667448 63.67072 -455.74144 0 Loop time of 0.0214379 on 1 procs for 1 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 = -455.741435184 -455.741435184 -455.741435184 Force two-norm initial, final = 0.115794 0.115794 Force max component initial, final = 0.0807832 0.0807832 Final line search alpha, max atom move = 4.72214e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01778 | 0.01778 | 0.01778 | 0.0 | 82.94 Neigh | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 5.15 Comm | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001902 | | | 8.87 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: 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 : 738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738 -455.73859 -455.73859 58.934658 -14.445739 85.480101 105.76961 -455.73859 0 758 -455.7387 -455.7387 8.6604213 15.053616 3.8193414 7.1083065 -455.7387 0 Loop time of 0.0417812 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 = -455.738591451 -455.738695211 -455.738695211 Force two-norm initial, final = 0.171887 0.0236742 Force max component initial, final = 0.130116 0.0185209 Final line search alpha, max atom move = 2.11547e-05 3.91803e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027076 | 0.027076 | 0.027076 | 0.0 | 64.80 Neigh | 0.010475 | 0.010475 | 0.010475 | 0.0 | 25.07 Comm | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002716 | | | 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: 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 : 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 -455.73609 -455.73609 25.864238 9.1018058 21.926421 46.564488 -455.73609 0 759 -455.73609 -455.73609 25.864238 9.1018058 21.926421 46.564488 -455.73609 0 Loop time of 0.01489 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 = -455.736086275 -455.736086275 -455.736086275 Force two-norm initial, final = 0.0667119 0.0667119 Force max component initial, final = 0.0572849 0.0572849 Final line search alpha, max atom move = 2.66367e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012335 | 0.012335 | 0.012335 | 0.0 | 82.84 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 7.21 Comm | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001054 | | | 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: 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 : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759 -455.73368 -455.73368 42.161686 3.6789274 38.810087 83.996042 -455.73368 0 761 -455.73368 -455.73368 8.8277024 -24.871467 6.3456762 45.008898 -455.73368 0 Loop time of 0.0188761 on 1 procs for 2 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 = -455.733676258 -455.733676599 -455.733676599 Force two-norm initial, final = 0.116845 0.0688244 Force max component initial, final = 0.103334 0.0553715 Final line search alpha, max atom move = 1.37785e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015271 | 0.015271 | 0.015271 | 0.0 | 80.90 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 7.60 Comm | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001585 | | | 8.40 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761 -455.73148 -455.73148 24.053356 -29.757798 21.690889 80.226978 -455.73148 0 791 -455.73161 -455.73161 11.844665 -8.7456542 12.662056 31.617594 -455.73161 0 Loop time of 0.0599818 on 1 procs for 30 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 = -455.731475276 -455.731612577 -455.731612577 Force two-norm initial, final = 0.113789 0.0454746 Force max component initial, final = 0.0986994 0.0388964 Final line search alpha, max atom move = 3.9534e-06 1.53773e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038695 | 0.038695 | 0.038695 | 0.0 | 64.51 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 24.95 Comm | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004035 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631 ave 3631 max 3631 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 = 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 : 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 -455.72967 -455.72967 25.979152 -12.799608 26.448453 64.288611 -455.72967 0 800 -455.72971 -455.72971 7.3989722 1.7313461 -9.3101131 29.775684 -455.72971 0 819 -455.72984 -455.72984 31.695945 34.627918 31.28963 29.170286 -455.72984 0 Loop time of 0.051337 on 1 procs for 28 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 = -455.729673244 -455.72984011 -455.72984011 Force two-norm initial, final = 0.088011 0.0704421 Force max component initial, final = 0.0790921 0.0426028 Final line search alpha, max atom move = 1.70355e-06 7.25759e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03692 | 0.03692 | 0.03692 | 0.0 | 71.92 Neigh | 0.0088854 | 0.0088854 | 0.0088854 | 0.0 | 17.31 Comm | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 3.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.10 Other | | 0.003729 | | | 7.26 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819 -455.72817 -455.72817 44.700316 31.345625 43.676779 59.078543 -455.72817 0 820 -455.72817 -455.72817 44.700316 31.345625 43.676779 59.078543 -455.72817 0 Loop time of 0.019238 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 = -455.728166054 -455.728166054 -455.728166054 Force two-norm initial, final = 0.0994165 0.0994165 Force max component initial, final = 0.0726824 0.0726824 Final line search alpha, max atom move = 1.04969e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015805 | 0.015805 | 0.015805 | 0.0 | 82.15 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 5.53 Comm | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001769 | | | 9.20 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820 -455.72671 -455.72671 56.73786 28.773489 54.672212 86.767881 -455.72671 0 842 -455.72675 -455.72675 38.124541 54.500367 14.174444 45.698814 -455.72675 0 Loop time of 0.0353079 on 1 procs for 22 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 = -455.726713318 -455.726752174 -455.726752174 Force two-norm initial, final = 0.131692 0.0895482 Force max component initial, final = 0.106748 0.0670548 Final line search alpha, max atom move = 8.26582e-07 5.54263e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026891 | 0.026891 | 0.026891 | 0.0 | 76.16 Neigh | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 13.36 Comm | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002508 | | | 7.10 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 = 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 : 842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842 -455.72552 -455.72552 48.935438 52.416975 23.617769 70.77157 -455.72552 0 843 -455.72552 -455.72552 48.935438 52.416975 23.617769 70.77157 -455.72552 0 Loop time of 0.012856 on 1 procs for 1 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 = -455.725523747 -455.725523747 -455.725523747 Force two-norm initial, final = 0.112555 0.112555 Force max component initial, final = 0.0870688 0.0870688 Final line search alpha, max atom move = 8.76249e-07 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010385 | 0.010385 | 0.010385 | 0.0 | 80.78 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 8.62 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.11 Other | | 0.000989 | | | 7.69 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: 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843 -455.72453 -455.72453 58.836746 51.2131 31.657722 93.639417 -455.72453 0 844 -455.72453 -455.72453 58.836746 51.2131 31.657722 93.639417 -455.72453 0 Loop time of 0.013813 on 1 procs for 1 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.724526983 -455.724526983 -455.724526983 Force two-norm initial, final = 0.137529 0.137529 Force max component initial, final = 0.115203 0.115203 Final line search alpha, max atom move = 3.31129e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011679 | 0.011679 | 0.011679 | 0.0 | 84.55 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 4.90 Comm | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001037 | | | 7.51 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 : 844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844 -455.72377 -455.72377 67.452325 50.500215 38.151514 113.70525 -455.72377 0 845 -455.72377 -455.72377 67.452325 50.500215 38.151514 113.70525 -455.72377 0 Loop time of 0.0170891 on 1 procs for 1 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 = -455.723766266 -455.723766266 -455.723766266 Force two-norm initial, final = 0.160869 0.160869 Force max component initial, final = 0.139889 0.139889 Final line search alpha, max atom move = 2.72694e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01396 | 0.01396 | 0.01396 | 0.0 | 81.69 Neigh | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 6.75 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001424 | | | 8.33 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: 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 : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845 -455.72324 -455.72324 75.106911 50.617521 43.132706 131.5705 -455.72324 0 884 -455.72334 -455.72334 23.77846 17.209085 29.064634 25.06166 -455.72334 0 Loop time of 0.057323 on 1 procs for 39 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 = -455.723243927 -455.723344309 -455.723344309 Force two-norm initial, final = 0.182315 0.0534661 Force max component initial, final = 0.161868 0.0357605 Final line search alpha, max atom move = 4.13952e-06 1.48031e-07 Iterations, force evaluations = 39 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038942 | 0.038942 | 0.038942 | 0.0 | 67.93 Neigh | 0.012431 | 0.012431 | 0.012431 | 0.0 | 21.69 Comm | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003865 | | | 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: 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 = 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 : 884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884 -455.72307 -455.72307 30.282261 18.048483 32.632508 40.165794 -455.72307 0 885 -455.72307 -455.72307 30.282261 18.048483 32.632508 40.165794 -455.72307 0 Loop time of 0.0125239 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 = -455.723072795 -455.723072795 -455.723072795 Force two-norm initial, final = 0.0689207 0.0689207 Force max component initial, final = 0.0494168 0.0494168 Final line search alpha, max atom move = 1.54389e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010526 | 0.010526 | 0.010526 | 0.0 | 84.05 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 5.40 Comm | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.12 Other | | 0.0009279 | | | 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: 15624 ave 15624 max 15624 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 : 885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885 -455.72304 -455.72304 35.66037 19.589068 34.705205 52.686838 -455.72304 0 886 -455.72304 -455.72304 35.66037 19.589068 34.705205 52.686838 -455.72304 0 Loop time of 0.015825 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 = -455.723041049 -455.723041049 -455.723041049 Force two-norm initial, final = 0.0826213 0.0826213 Force max component initial, final = 0.0648216 0.0648216 Final line search alpha, max atom move = 1.17698e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013335 | 0.013335 | 0.013335 | 0.0 | 84.26 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 4.54 Comm | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.16 Other | | 0.001285 | | | 8.12 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: 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 : 886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886 -455.72325 -455.72325 39.92869 21.827206 35.205108 62.753756 -455.72325 0 887 -455.72325 -455.72325 39.92869 21.827206 35.205108 62.753756 -455.72325 0 Loop time of 0.013526 on 1 procs for 1 steps with 116 atoms 118.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.723249766 -455.723249766 -455.723249766 Force two-norm initial, final = 0.093725 0.093725 Force max component initial, final = 0.0772072 0.0772072 Final line search alpha, max atom move = 9.88172e-07 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011381 | 0.011381 | 0.011381 | 0.0 | 84.14 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 5.25 Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001033 | | | 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: 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887 -455.7237 -455.7237 43.006471 24.773098 34.220664 70.025649 -455.7237 0 888 -455.7237 -455.7237 43.006471 24.773098 34.220664 70.025649 -455.7237 0 Loop time of 0.0140319 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.723698042 -455.723698042 -455.723698042 Force two-norm initial, final = 0.101691 0.101691 Force max component initial, final = 0.0861539 0.0861539 Final line search alpha, max atom move = 8.85554e-07 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01183 | 0.01183 | 0.01183 | 0.0 | 84.31 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 5.17 Comm | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001061 | | | 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: 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 : 888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888 -455.72438 -455.72438 45.039892 28.381985 31.803648 74.934045 -455.72438 0 892 -455.72439 -455.72439 28.184361 12.742226 15.87924 55.931619 -455.72439 0 Loop time of 0.0325072 on 1 procs for 4 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 = -455.724384628 -455.724385232 -455.724385232 Force two-norm initial, final = 0.106975 0.0745428 Force max component initial, final = 0.0921928 0.0688141 Final line search alpha, max atom move = 2.21739e-06 1.52588e-07 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023758 | 0.023758 | 0.023758 | 0.0 | 73.09 Neigh | 0.004838 | 0.004838 | 0.004838 | 0.0 | 14.88 Comm | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002729 | | | 8.40 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: 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -455.72531 -455.72531 29.197794 17.170436 11.948399 58.474547 -455.72531 0 893 -455.72531 -455.72531 29.197794 17.170436 11.948399 58.474547 -455.72531 0 Loop time of 0.0188811 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 = -455.725307812 -455.725307812 -455.725307812 Force two-norm initial, final = 0.0774582 0.0774582 Force max component initial, final = 0.0719431 0.0719431 Final line search alpha, max atom move = 1.06048e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015976 | 0.015976 | 0.015976 | 0.0 | 84.61 Neigh | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 3.82 Comm | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001619 | | | 8.57 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 : 893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893 -455.72646 -455.72646 28.932191 22.134914 6.5172926 58.144366 -455.72646 0 894 -455.72646 -455.72646 28.932191 22.134914 6.5172926 58.144366 -455.72646 0 Loop time of 0.0182168 on 1 procs for 1 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 = -455.726463458 -455.726463458 -455.726463458 Force two-norm initial, final = 0.0777784 0.0777784 Force max component initial, final = 0.0715369 0.0715369 Final line search alpha, max atom move = 1.0665e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014776 | 0.014776 | 0.014776 | 0.0 | 81.11 Neigh | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 5.90 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001801 | | | 9.89 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: 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 : 894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894 -455.72785 -455.72785 27.682791 27.853804 -0.26757673 55.462147 -455.72785 0 895 -455.72785 -455.72785 27.682791 27.853804 -0.26757673 55.462147 -455.72785 0 Loop time of 0.0163 on 1 procs for 1 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 = -455.727848377 -455.727848377 -455.727848377 Force two-norm initial, final = 0.0770116 0.0770116 Force max component initial, final = 0.0682369 0.0682369 Final line search alpha, max atom move = 1.11808e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013416 | 0.013416 | 0.013416 | 0.0 | 82.31 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 6.45 Comm | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001286 | | | 7.89 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: 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 : 895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895 -455.72946 -455.72946 25.138995 33.974323 -8.749945 50.192606 -455.72946 0 896 -455.72946 -455.72946 25.138995 33.974323 -8.749945 50.192606 -455.72946 0 Loop time of 0.017899 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.729457343 -455.729457343 -455.729457343 Force two-norm initial, final = 0.0759876 0.0759876 Force max component initial, final = 0.0617536 0.0617536 Final line search alpha, max atom move = 1.23546e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014706 | 0.014706 | 0.014706 | 0.0 | 82.16 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 6.19 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001534 | | | 8.57 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: 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 : 896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896 -455.73129 -455.73129 21.564062 40.92728 -18.523094 42.287999 -455.73129 0 898 -455.73129 -455.73129 18.211411 37.238304 -21.00569 38.401621 -455.73129 0 Loop time of 0.0213921 on 1 procs for 2 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 = -455.731285007 -455.731285151 -455.731285151 Force two-norm initial, final = 0.0768015 0.0716638 Force max component initial, final = 0.0520283 0.0472468 Final line search alpha, max atom move = 1.6148e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017029 | 0.017029 | 0.017029 | 0.0 | 79.60 Neigh | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 8.47 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001842 | | | 8.61 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898 -455.73333 -455.73333 13.568693 44.626899 -32.101731 28.18091 -455.73333 0 899 -455.73333 -455.73333 13.568693 44.626899 -32.101731 28.18091 -455.73333 0 Loop time of 0.0152838 on 1 procs for 1 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 = -455.733325256 -455.733325256 -455.733325256 Force two-norm initial, final = 0.0775569 0.0775569 Force max component initial, final = 0.054906 0.054906 Final line search alpha, max atom move = 1.38954e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013616 | 0.013616 | 0.013616 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.13 Other | | 0.001228 | | | 8.03 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899 -455.73557 -455.73557 7.7301395 52.452656 -44.727815 15.465578 -455.73557 0 900 -455.73557 -455.73557 -42.724434 -36.269434 -49.324407 -42.579461 -455.73557 0 937 -455.73566 -455.73566 -0.61056794 -0.16593431 -3.4919978 1.8262282 -455.73566 0 Loop time of 0.0525501 on 1 procs for 38 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 = -455.735570323 -455.735662547 -455.735662547 Force two-norm initial, final = 0.0893431 0.00646247 Force max component initial, final = 0.0645343 0.00429663 Final line search alpha, max atom move = 0.000244141 1.04898e-06 Iterations, force evaluations = 38 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038221 | 0.038221 | 0.038221 | 0.0 | 72.73 Neigh | 0.0088692 | 0.0088692 | 0.0088692 | 0.0 | 16.88 Comm | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 3.44 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003589 | | | 6.83 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 = 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 : 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 -455.73812 -455.73812 -7.7273386 8.0412601 -17.624928 -13.598348 -455.73812 0 940 -455.73812 -455.73812 6.2663688 12.400237 1.6004654 4.7984037 -455.73812 0 Loop time of 0.0145009 on 1 procs for 3 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 = -455.738116058 -455.738117364 -455.738117364 Force two-norm initial, final = 0.030333 0.0184893 Force max component initial, final = 0.0216846 0.0152562 Final line search alpha, max atom move = 2.00034e-05 3.05176e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012235 | 0.012235 | 0.012235 | 0.0 | 84.37 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 5.39 Comm | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001032 | | | 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: 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 : 940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940 -455.74076 -455.74076 -1.5845883 21.278454 -13.715451 -12.316768 -455.74076 0 941 -455.74076 -455.74076 -1.5845883 21.278454 -13.715451 -12.316768 -455.74076 0 Loop time of 0.0144389 on 1 procs for 1 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 = -455.740762776 -455.740762776 -455.740762776 Force two-norm initial, final = 0.0379109 0.0379109 Force max component initial, final = 0.0261795 0.0261795 Final line search alpha, max atom move = 5.82853e-06 1.52588e-07 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012832 | 0.012832 | 0.012832 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001172 | | | 8.12 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: 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 : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941 -455.74359 -455.74359 -10.538894 30.477951 -30.28622 -31.808412 -455.74359 0 943 -455.74359 -455.74359 34.492295 50.045708 24.265417 29.165759 -455.74359 0 Loop time of 0.0162921 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 = -455.743587948 -455.743590715 -455.743590715 Force two-norm initial, final = 0.0698204 0.0806582 Force max component initial, final = 0.0391348 0.0615694 Final line search alpha, max atom move = 1.39938e-06 8.61589e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013632 | 0.013632 | 0.013632 | 0.0 | 83.67 Neigh | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 5.60 Comm | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001235 | | | 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: 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 : 943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943 -455.74659 -455.74659 24.205577 59.268912 6.2841721 7.0636466 -455.74659 0 944 -455.74659 -455.74659 24.205577 59.268912 6.2841721 7.0636466 -455.74659 0 Loop time of 0.01583 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 = -455.746587117 -455.746587117 -455.746587117 Force two-norm initial, final = 0.0804894 0.0804894 Force max component initial, final = 0.0729183 0.0729183 Final line search alpha, max atom move = 1.04629e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013996 | 0.013996 | 0.013996 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001385 | | | 8.75 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: 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 : 944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944 -455.74974 -455.74974 12.968374 68.876823 -13.017567 -16.954132 -455.74974 0 965 -455.74986 -455.74986 1.1101705 2.4678559 6.7534588 -5.8908034 -455.74986 0 Loop time of 0.041029 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 = -455.749742297 -455.749857149 -455.749857149 Force two-norm initial, final = 0.0979789 0.0127917 Force max component initial, final = 0.0847388 0.00830905 Final line search alpha, max atom move = 6.10352e-05 5.07144e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028576 | 0.028576 | 0.028576 | 0.0 | 69.65 Neigh | 0.0082202 | 0.0082202 | 0.0082202 | 0.0 | 20.04 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.002761 | | | 6.73 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965 -455.75322 -455.75322 -11.19293 12.524485 -13.972573 -32.130702 -455.75322 0 969 -455.75322 -455.75322 4.4667558 -2.3434114 3.6757016 12.067977 -455.75322 0 Loop time of 0.0183802 on 1 procs for 4 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 = -455.753215276 -455.753216352 -455.753216352 Force two-norm initial, final = 0.0473834 0.0197643 Force max component initial, final = 0.0395304 0.0148476 Final line search alpha, max atom move = 3.05176e-05 4.53113e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014402 | 0.014402 | 0.014402 | 0.0 | 78.36 Neigh | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 10.94 Comm | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001366 | | | 7.43 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969 -455.75671 -455.75671 -9.0586559 7.6914481 -18.32797 -16.539446 -455.75671 0 972 -455.75672 -455.75672 2.6566448 -1.6154247 3.2198387 6.3655206 -455.75672 0 Loop time of 0.024353 on 1 procs for 3 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 = -455.756714775 -455.756715933 -455.756715933 Force two-norm initial, final = 0.0387721 0.0235375 Force max component initial, final = 0.0225487 0.00794335 Final line search alpha, max atom move = 1.52588e-05 1.21206e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01918 | 0.01918 | 0.01918 | 0.0 | 78.76 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 9.41 Comm | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002021 | | | 8.30 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972 -455.76034 -455.76034 -11.795744 8.5711186 -20.024469 -23.933883 -455.76034 0 990 -455.76042 -455.76042 1.6060465 3.6178064 -0.76936757 1.9697006 -455.76042 0 Loop time of 0.0342751 on 1 procs for 18 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 = -455.760340743 -455.760424519 -455.760424519 Force two-norm initial, final = 0.0517089 0.010811 Force max component initial, final = 0.0294454 0.00445087 Final line search alpha, max atom move = 6.10352e-05 2.71659e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029203 | 0.029203 | 0.029203 | 0.0 | 85.20 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 3.11 Comm | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002985 | | | 8.71 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: 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 : 990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990 -455.76423 -455.76423 -14.055827 14.0013 -25.414273 -30.754509 -455.76423 0 1000 -455.76424 -455.76424 6.4067624 5.7090871 -5.3838532 18.895053 -455.76424 0 1004 -455.76424 -455.76424 9.1356074 9.9386505 8.9957047 8.4724669 -455.76424 0 Loop time of 0.036474 on 1 procs for 14 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 = -455.764225031 -455.764240454 -455.764240454 Force two-norm initial, final = 0.0528764 0.0216446 Force max component initial, final = 0.0378362 0.0122267 Final line search alpha, max atom move = 1.41078e-05 1.72491e-07 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028677 | 0.028677 | 0.028677 | 0.0 | 78.62 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 10.18 Comm | 0.001148 | 0.001148 | 0.001148 | 0.0 | 3.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002879 | | | 7.89 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: 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 = 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 : 1004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004 -455.76816 -455.76816 -7.4533107 20.304061 -16.797595 -25.866398 -455.76816 0 1008 -455.76817 -455.76817 -4.6273703 3.4000843 -9.1862469 -8.0959484 -455.76817 0 Loop time of 0.018621 on 1 procs for 4 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.768164482 -455.768165494 -455.768165494 Force two-norm initial, final = 0.0465643 0.0186062 Force max component initial, final = 0.031822 0.0113014 Final line search alpha, max atom move = 2.40508e-05 2.71809e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015542 | 0.015542 | 0.015542 | 0.0 | 83.46 Neigh | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 5.91 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001425 | | | 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: 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 : 1008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008 -455.77218 -455.77218 -22.237931 13.625921 -36.146238 -44.193474 -455.77218 0 1043 -455.77224 -455.77224 -3.5254383 8.9181975 -19.303993 -0.19051903 -455.77224 0 Loop time of 0.0550661 on 1 procs for 35 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 = -455.772176341 -455.772243711 -455.772243711 Force two-norm initial, final = 0.0753263 0.0272204 Force max component initial, final = 0.0543688 0.0237482 Final line search alpha, max atom move = 1.28505e-05 3.05176e-07 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03996 | 0.03996 | 0.03996 | 0.0 | 72.57 Neigh | 0.0090184 | 0.0090184 | 0.0090184 | 0.0 | 16.38 Comm | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.00418 | | | 7.59 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 = 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 : 1043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043 -455.77637 -455.77637 -22.019503 19.198936 -47.442583 -37.814862 -455.77637 0 1045 -455.77637 -455.77637 26.902196 55.102091 8.3608154 17.243683 -455.77637 0 Loop time of 0.014328 on 1 procs for 2 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.776368421 -455.776371578 -455.776371578 Force two-norm initial, final = 0.0806319 0.0742922 Force max component initial, final = 0.0583652 0.0677856 Final line search alpha, max atom move = 1.76526e-06 1.19659e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012201 | 0.012201 | 0.012201 | 0.0 | 85.16 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 4.95 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.0009918 | | | 6.92 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: 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 : 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 -455.78055 -455.78055 7.5042863 65.004689 -20.592449 -21.899381 -455.78055 0 1053 -455.78062 -455.78062 0.51246585 -11.808479 -6.9820746 20.327951 -455.78062 0 Loop time of 0.023437 on 1 procs for 8 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 = -455.780554227 -455.780616103 -455.780616103 Force two-norm initial, final = 0.0940735 0.0316554 Force max component initial, final = 0.0799682 0.0250087 Final line search alpha, max atom move = 7.93179e-06 1.98363e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016777 | 0.016777 | 0.016777 | 0.0 | 71.58 Neigh | 0.0043018 | 0.0043018 | 0.0043018 | 0.0 | 18.35 Comm | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001518 | | | 6.48 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: 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 : 1053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053 -455.78489 -455.78489 -20.040205 -2.2462141 -37.220697 -20.653702 -455.78489 0 1082 -455.78496 -455.78496 -2.6268584 -1.635566 -13.539169 7.2941599 -455.78496 0 Loop time of 0.0484581 on 1 procs for 29 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 = -455.784890062 -455.784962572 -455.784962572 Force two-norm initial, final = 0.0567774 0.0198059 Force max component initial, final = 0.0457887 0.0166557 Final line search alpha, max atom move = 1.83226e-05 3.05176e-07 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035531 | 0.035531 | 0.035531 | 0.0 | 73.32 Neigh | 0.0078752 | 0.0078752 | 0.0078752 | 0.0 | 16.25 Comm | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003393 | | | 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: 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 = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082 -455.78932 -455.78932 -23.755408 8.0871649 -44.638499 -34.71489 -455.78932 0 1086 -455.78932 -455.78932 5.4685062 -1.1213962 8.0349145 9.4920001 -455.78932 0 Loop time of 0.016366 on 1 procs for 4 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.789321572 -455.789323507 -455.789323507 Force two-norm initial, final = 0.0716421 0.0204625 Force max component initial, final = 0.0549134 0.0116769 Final line search alpha, max atom move = 1.52588e-05 1.78176e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013857 | 0.013857 | 0.013857 | 0.0 | 84.67 Neigh | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 4.53 Comm | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001257 | | | 7.68 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086 -455.7937 -455.7937 -16.419474 8.1349563 -23.847785 -33.545592 -455.7937 0 1100 -455.79375 -455.79375 17.17667 32.080957 3.7118106 15.737241 -455.79375 0 1101 -455.79375 -455.79375 17.17667 32.080957 3.7118106 15.737241 -455.79375 0 Loop time of 0.0305221 on 1 procs for 15 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.793696439 -455.793752035 -455.793752035 Force two-norm initial, final = 0.0588807 0.0450247 Force max component initial, final = 0.0412664 0.0394641 Final line search alpha, max atom move = 6.00527e-06 2.36992e-07 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023758 | 0.023758 | 0.023758 | 0.0 | 77.84 Neigh | 0.0035119 | 0.0035119 | 0.0035119 | 0.0 | 11.51 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.00222 | | | 7.27 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: 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 : 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 -455.79817 -455.79817 -5.5520151 41.047424 -29.258757 -28.444713 -455.79817 0 1112 -455.79821 -455.79821 10.04652 16.17732 8.2405913 5.7216491 -455.79821 0 Loop time of 0.0203881 on 1 procs for 11 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 = -455.798172732 -455.798207266 -455.798207266 Force two-norm initial, final = 0.0736375 0.0252241 Force max component initial, final = 0.0504937 0.0198991 Final line search alpha, max atom move = 1.60764e-05 3.19905e-07 Iterations, force evaluations = 11 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016526 | 0.016526 | 0.016526 | 0.0 | 81.06 Neigh | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 8.63 Comm | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001457 | | | 7.15 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: 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 = 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 : 1112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112 -455.80265 -455.80265 -13.298102 24.784904 -25.254964 -39.424246 -455.80265 0 1128 -455.80268 -455.80268 2.5569088 -4.9054664 5.3647116 7.2114811 -455.80268 0 Loop time of 0.0377538 on 1 procs for 16 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 = -455.802646797 -455.802681206 -455.802681206 Force two-norm initial, final = 0.0675735 0.0171783 Force max component initial, final = 0.0484965 0.0088712 Final line search alpha, max atom move = 3.05176e-05 2.70727e-07 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027112 | 0.027112 | 0.027112 | 0.0 | 71.81 Neigh | 0.0068691 | 0.0068691 | 0.0068691 | 0.0 | 18.19 Comm | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002454 | | | 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: 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 = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128 -455.80713 -455.80713 -21.704835 3.1738233 -29.336348 -38.95198 -455.80713 0 1130 -455.80714 -455.80714 11.803233 30.978595 5.3086135 -0.87750829 -455.80714 0 Loop time of 0.0149431 on 1 procs for 2 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 = -455.807132658 -455.807136037 -455.807136037 Force two-norm initial, final = 0.0619455 0.0414616 Force max component initial, final = 0.047915 0.0381061 Final line search alpha, max atom move = 3.84706e-06 1.46597e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012598 | 0.012598 | 0.012598 | 0.0 | 84.30 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 5.19 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001112 | | | 7.44 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: 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 : 1130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130 -455.81153 -455.81153 -12.653569 38.726056 -29.73026 -46.956503 -455.81153 0 1133 -455.81154 -455.81154 18.35142 25.688392 11.208995 18.156872 -455.81154 0 Loop time of 0.0167732 on 1 procs for 3 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 = -455.811532997 -455.811544762 -455.811544762 Force two-norm initial, final = 0.0881966 0.0500098 Force max component initial, final = 0.0577603 0.0315965 Final line search alpha, max atom move = 4.82927e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013944 | 0.013944 | 0.013944 | 0.0 | 83.13 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 6.45 Comm | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.05 Other | | 0.001243 | | | 7.41 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: 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 : 1133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133 -455.81587 -455.81587 -6.4039947 33.011425 -24.18904 -28.03437 -455.81587 0 1136 -455.81589 -455.81589 13.055848 -0.15306999 13.922254 25.39836 -455.81589 0 Loop time of 0.018786 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 = -455.815874718 -455.815887291 -455.815887291 Force two-norm initial, final = 0.0752439 0.0560446 Force max component initial, final = 0.0406059 0.0312424 Final line search alpha, max atom move = 2.442e-06 7.62939e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01491 | 0.01491 | 0.01491 | 0.0 | 79.37 Neigh | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 10.09 Comm | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001372 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136 -455.82013 -455.82013 -12.018951 6.5503916 -21.828423 -20.77882 -455.82013 0 1144 -455.82039 -455.82039 61.823328 9.8309736 119.766 55.873008 -455.82039 0 Loop time of 0.023243 on 1 procs for 8 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 = -455.820134012 -455.82038523 -455.82038523 Force two-norm initial, final = 0.0702032 0.164388 Force max component initial, final = 0.0268499 0.147326 Final line search alpha, max atom move = 2.58929e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01933 | 0.01933 | 0.01933 | 0.0 | 83.16 Neigh | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 6.41 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.001726 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144 -455.82465 -455.82465 36.236243 16.590219 82.984401 9.1341096 -455.82465 0 1145 -455.82465 -455.82465 36.236243 16.590219 82.984401 9.1341096 -455.82465 0 Loop time of 0.0141652 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 = -455.82464713 -455.82464713 -455.82464713 Force two-norm initial, final = 0.108603 0.108603 Force max component initial, final = 0.10207 0.10207 Final line search alpha, max atom move = 7.4747e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012734 | 0.012734 | 0.012734 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.13 Other | | 0.001035 | | | 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: 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 : 1145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145 -455.82879 -455.82879 11.021621 23.105987 46.420844 -36.461967 -455.82879 0 1146 -455.82879 -455.82879 11.021621 23.105987 46.420844 -36.461967 -455.82879 0 Loop time of 0.01861 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 = -455.828788207 -455.828788207 -455.828788207 Force two-norm initial, final = 0.0883085 0.0883085 Force max component initial, final = 0.057097 0.057097 Final line search alpha, max atom move = 1.33622e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015417 | 0.015417 | 0.015417 | 0.0 | 82.84 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 5.71 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001558 | | | 8.37 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: 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 : 1146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146 -455.83279 -455.83279 -14.491313 29.273912 9.5322919 -82.280144 -455.83279 0 1149 -455.83281 -455.83281 42.748571 46.286581 42.125048 39.834085 -455.83281 0 Loop time of 0.017688 on 1 procs for 3 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 = -455.832791438 -455.832805602 -455.832805602 Force two-norm initial, final = 0.121627 0.106754 Force max component initial, final = 0.101203 0.0569277 Final line search alpha, max atom move = 6.70095e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014398 | 0.014398 | 0.014398 | 0.0 | 81.40 Neigh | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 8.30 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001262 | | | 7.14 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149 -455.83666 -455.83666 18.072456 52.399898 5.4816353 -3.6641659 -455.83666 0 1161 -455.83703 -455.83703 51.469132 28.925394 41.274809 84.207192 -455.83703 0 Loop time of 0.0334899 on 1 procs for 12 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 = -455.836661428 -455.83702839 -455.83702839 Force two-norm initial, final = 0.0952429 0.123949 Force max component initial, final = 0.0644489 0.103574 Final line search alpha, max atom move = 4.54695e-07 4.70947e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024077 | 0.024077 | 0.024077 | 0.0 | 71.89 Neigh | 0.0058987 | 0.0058987 | 0.0058987 | 0.0 | 17.61 Comm | 0.001147 | 0.001147 | 0.001147 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002337 | | | 6.98 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161 -455.84084 -455.84084 26.667296 35.561178 3.7877837 40.652928 -455.84084 0 1162 -455.84084 -455.84084 26.667296 35.561178 3.7877837 40.652928 -455.84084 0 Loop time of 0.0140691 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.840840514 -455.840840514 -455.840840514 Force two-norm initial, final = 0.0755165 0.0755165 Force max component initial, final = 0.0499997 0.0499997 Final line search alpha, max atom move = 1.52589e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011509 | 0.011509 | 0.011509 | 0.0 | 81.80 Neigh | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 7.99 Comm | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.0009942 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162 -455.84447 -455.84447 2.7328368 42.583801 -33.311864 -1.0734261 -455.84447 0 1171 -455.84471 -455.84471 27.07562 47.981367 22.086903 11.15859 -455.84471 0 Loop time of 0.0233369 on 1 procs for 9 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 = -455.84446672 -455.844712027 -455.844712027 Force two-norm initial, final = 0.081087 0.0719634 Force max component initial, final = 0.0523745 0.0590116 Final line search alpha, max atom move = 1.2299e-06 7.25785e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018599 | 0.018599 | 0.018599 | 0.0 | 79.70 Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 9.85 Comm | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001666 | | | 7.14 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171 -455.84824 -455.84824 3.7211607 55.78854 -15.487511 -29.137547 -455.84824 0 1188 -455.8485 -455.8485 33.619939 19.73262 30.210709 50.916487 -455.8485 0 Loop time of 0.0304532 on 1 procs for 17 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 = -455.848241456 -455.848496407 -455.848496407 Force two-norm initial, final = 0.0836792 0.0784503 Force max component initial, final = 0.0686141 0.0626244 Final line search alpha, max atom move = 1.51389e-06 9.48066e-08 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02288 | 0.02288 | 0.02288 | 0.0 | 75.13 Neigh | 0.0045559 | 0.0045559 | 0.0045559 | 0.0 | 14.96 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.00201 | | | 6.60 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188 -455.85186 -455.85186 11.357341 28.769942 -7.0518333 12.353914 -455.85186 0 1189 -455.85186 -455.85186 11.357341 28.769942 -7.0518333 12.353914 -455.85186 0 Loop time of 0.0117168 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 = -455.851860988 -455.851860988 -455.851860988 Force two-norm initial, final = 0.04214 0.04214 Force max component initial, final = 0.0353833 0.0353833 Final line search alpha, max atom move = 4.31243e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010509 | 0.010509 | 0.010509 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.09 Other | | 0.0008609 | | | 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: 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 : 1189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189 -455.85498 -455.85498 -9.4667107 38.618216 -43.545992 -23.472356 -455.85498 0 1191 -455.85499 -455.85499 39.663664 53.174185 27.616267 38.200539 -455.85499 0 Loop time of 0.0156231 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 = -455.854982539 -455.854991197 -455.854991197 Force two-norm initial, final = 0.0803684 0.0901755 Force max component initial, final = 0.0535559 0.0653928 Final line search alpha, max atom move = 1.25036e-06 8.17647e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013906 | 0.013906 | 0.013906 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001296 | | | 8.29 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: 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 : 1191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191 -455.85786 -455.85786 20.311502 64.085327 -8.2404714 5.0896507 -455.85786 0 1192 -455.85786 -455.85786 20.311502 64.085327 -8.2404714 5.0896507 -455.85786 0 Loop time of 0.012835 on 1 procs for 1 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 = -455.857856648 -455.857856648 -455.857856648 Force two-norm initial, final = 0.0859331 0.0859331 Force max component initial, final = 0.0788144 0.0788144 Final line search alpha, max atom move = 9.68021e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011536 | 0.011536 | 0.011536 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009506 | | | 7.41 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: 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 : 1192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192 -455.86045 -455.86045 2.5280569 76.029536 -43.363408 -25.081958 -455.86045 0 1200 -455.86058 -455.86058 19.291583 23.313635 16.346194 18.214921 -455.86058 0 Loop time of 0.019922 on 1 procs for 8 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 = -455.860446585 -455.860581153 -455.860581153 Force two-norm initial, final = 0.119547 0.0450939 Force max component initial, final = 0.0935038 0.028669 Final line search alpha, max atom move = 3.75479e-06 1.07646e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01581 | 0.01581 | 0.01581 | 0.0 | 79.36 Neigh | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 10.93 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001331 | | | 6.68 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: 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 : 1200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200 -455.86293 -455.86293 3.2775623 37.233901 -18.510655 -8.890559 -455.86293 0 1203 -455.86294 -455.86294 1.3189535 -6.5325955 3.5027479 6.9867081 -455.86294 0 Loop time of 0.0148902 on 1 procs for 3 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 = -455.86293207 -455.862935165 -455.862935165 Force two-norm initial, final = 0.055769 0.0229812 Force max component initial, final = 0.045791 0.00859258 Final line search alpha, max atom move = 1.52588e-05 1.31112e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013385 | 0.013385 | 0.013385 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001115 | | | 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: 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -455.86497 -455.86497 -12.48334 9.028567 -30.070527 -16.408061 -455.86497 0 1206 -455.86498 -455.86498 7.0046543 8.5962977 4.8841516 7.5335136 -455.86498 0 Loop time of 0.0151541 on 1 procs for 3 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 = -455.864973559 -455.864976944 -455.864976944 Force two-norm initial, final = 0.049717 0.0283146 Force max component initial, final = 0.0369814 0.0105715 Final line search alpha, max atom move = 1.44339e-05 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012887 | 0.012887 | 0.012887 | 0.0 | 85.04 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.72 Comm | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001126 | | | 7.43 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 : 1206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206 -455.86668 -455.86668 -4.8446697 25.848307 -27.956644 -12.425672 -455.86668 0 1208 -455.86669 -455.86669 30.468889 30.423406 28.60356 32.379703 -455.86669 0 Loop time of 0.012938 on 1 procs for 2 steps with 116 atoms 123.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.866682416 -455.866685435 -455.866685435 Force two-norm initial, final = 0.0571903 0.0711121 Force max component initial, final = 0.0343813 0.0398207 Final line search alpha, max atom move = 1.80548e-06 7.18952e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011587 | 0.011587 | 0.011587 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.10 Other | | 0.001014 | | | 7.84 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 : 1208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208 -455.86804 -455.86804 21.303613 49.884483 -2.8268937 16.853248 -455.86804 0 1209 -455.86804 -455.86804 21.303613 49.884483 -2.8268937 16.853248 -455.86804 0 Loop time of 0.0142 on 1 procs for 1 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 = -455.868040769 -455.868040769 -455.868040769 Force two-norm initial, final = 0.0729329 0.0729329 Force max component initial, final = 0.061347 0.061347 Final line search alpha, max atom move = 1.24365e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012603 | 0.012603 | 0.012603 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001164 | | | 8.20 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: 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 : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 -455.86902 -455.86902 14.701095 71.477587 -33.086926 5.7126247 -455.86902 0 1212 -455.86903 -455.86903 24.95231 34.863664 15.110094 24.883171 -455.86903 0 Loop time of 0.0161681 on 1 procs for 3 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 = -455.869023788 -455.869031134 -455.869031134 Force two-norm initial, final = 0.103841 0.0667242 Force max component initial, final = 0.0879018 0.0428715 Final line search alpha, max atom move = 2.10872e-06 9.0404e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014555 | 0.014555 | 0.014555 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001205 | | | 7.45 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: 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 : 1212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212 -455.86963 -455.86963 20.693796 58.491046 -13.93438 17.524724 -455.86963 0 1213 -455.86963 -455.86963 20.693796 58.491046 -13.93438 17.524724 -455.86963 0 Loop time of 0.0149601 on 1 procs for 1 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 = -455.869627547 -455.869627547 -455.869627547 Force two-norm initial, final = 0.0862386 0.0862386 Force max component initial, final = 0.0719307 0.0719307 Final line search alpha, max atom move = 1.06066e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013388 | 0.013388 | 0.013388 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001173 | | | 7.84 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213 -455.86981 -455.86981 19.839162 84.841078 -41.471491 16.147898 -455.86981 0 1214 -455.86981 -455.86981 19.839162 84.841078 -41.471491 16.147898 -455.86981 0 Loop time of 0.0165422 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 = -455.869809987 -455.869809987 -455.869809987 Force two-norm initial, final = 0.124175 0.124175 Force max component initial, final = 0.104335 0.104335 Final line search alpha, max atom move = 7.31238e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014715 | 0.014715 | 0.014715 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001393 | | | 8.42 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: 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 : 1214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214 -455.86961 -455.86961 21.248354 56.33515 -11.186962 18.596874 -455.86961 0 1215 -455.86961 -455.86961 21.248354 56.33515 -11.186962 18.596874 -455.86961 0 Loop time of 0.0135548 on 1 procs for 1 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 = -455.869606467 -455.869606467 -455.869606467 Force two-norm initial, final = 0.0840805 0.0840805 Force max component initial, final = 0.0692795 0.0692795 Final line search alpha, max atom move = 1.10125e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012129 | 0.012129 | 0.012129 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001068 | | | 7.88 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: 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 : 1215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215 -455.86895 -455.86895 25.770069 30.249519 20.538014 26.522674 -455.86895 0 1216 -455.86895 -455.86895 25.770069 30.249519 20.538014 26.522674 -455.86895 0 Loop time of 0.014688 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 = -455.868954258 -455.868954258 -455.868954258 Force two-norm initial, final = 0.068671 0.068671 Force max component initial, final = 0.0372001 0.0372001 Final line search alpha, max atom move = 2.05091e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012439 | 0.012439 | 0.012439 | 0.0 | 84.69 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 5.00 Comm | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001081 | | | 7.36 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: 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 : 1216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216 -455.86788 -455.86788 33.078644 6.5422453 53.388122 39.305566 -455.86788 0 1217 -455.86788 -455.86788 33.078644 6.5422453 53.388122 39.305566 -455.86788 0 Loop time of 0.013149 on 1 procs for 1 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 = -455.867877153 -455.867877153 -455.867877153 Force two-norm initial, final = 0.092123 0.092123 Force max component initial, final = 0.0656553 0.0656553 Final line search alpha, max atom move = 1.16204e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011103 | 0.011103 | 0.011103 | 0.0 | 84.44 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 5.62 Comm | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.11 Other | | 0.0009367 | | | 7.12 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 : 1217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217 -455.8664 -455.8664 43.245805 -14.917405 87.649963 57.004857 -455.8664 0 1218 -455.8664 -455.8664 43.245805 -14.917405 87.649963 57.004857 -455.8664 0 Loop time of 0.018321 on 1 procs for 1 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 = -455.866396887 -455.866396887 -455.866396887 Force two-norm initial, final = 0.137496 0.137496 Force max component initial, final = 0.10779 0.10779 Final line search alpha, max atom move = 3.53902e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01634 | 0.01634 | 0.01634 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001503 | | | 8.20 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: 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 : 1218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218 -455.86453 -455.86453 56.099064 -34.235746 123.11997 79.412964 -455.86453 0 1219 -455.86453 -455.86453 56.099064 -34.235746 123.11997 79.412964 -455.86453 0 Loop time of 0.0154111 on 1 procs for 1 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 = -455.864533216 -455.864533216 -455.864533216 Force two-norm initial, final = 0.191571 0.191571 Force max component initial, final = 0.15141 0.15141 Final line search alpha, max atom move = 2.51945e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013787 | 0.013787 | 0.013787 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001224 | | | 7.94 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 : 1219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219 -455.86231 -455.86231 71.496008 -51.614837 159.75884 106.34402 -455.86231 0 1220 -455.86231 -455.86231 71.496008 -51.614837 159.75884 106.34402 -455.86231 0 Loop time of 0.0152011 on 1 procs for 1 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 = -455.862306398 -455.862306398 -455.862306398 Force two-norm initial, final = 0.250713 0.250713 Force max component initial, final = 0.196467 0.196467 Final line search alpha, max atom move = 1.94165e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013549 | 0.013549 | 0.013549 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.15 Other | | 0.001217 | | | 8.01 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 : 1220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220 -455.85974 -455.85974 89.254229 -67.205873 197.49275 137.47582 -455.85974 0 1250 -455.86014 -455.86014 36.246231 66.519089 18.102936 24.116668 -455.86014 0 Loop time of 0.050812 on 1 procs for 30 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 = -455.859735927 -455.860136883 -455.860136883 Force two-norm initial, final = 0.313831 0.0936958 Force max component initial, final = 0.242871 0.0818271 Final line search alpha, max atom move = 1.03634e-06 8.4801e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037648 | 0.037648 | 0.037648 | 0.0 | 74.09 Neigh | 0.0080624 | 0.0080624 | 0.0080624 | 0.0 | 15.87 Comm | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003428 | | | 6.75 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 = 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 : 1250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250 -455.85731 -455.85731 55.993944 52.917489 56.3437 58.720643 -455.85731 0 1252 -455.85731 -455.85731 15.778828 13.042386 16.075319 18.218778 -455.85731 0 Loop time of 0.021456 on 1 procs for 2 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.857309699 -455.857309924 -455.857309924 Force two-norm initial, final = 0.123533 0.0464427 Force max component initial, final = 0.0722152 0.022406 Final line search alpha, max atom move = 3.40507e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016851 | 0.016851 | 0.016851 | 0.0 | 78.54 Neigh | 0.002228 | 0.002228 | 0.002228 | 0.0 | 10.38 Comm | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001712 | | | 7.98 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252 -455.85418 -455.85418 37.218133 0.72379457 54.929867 56.000738 -455.85418 0 1253 -455.85418 -455.85418 37.218133 0.72379457 54.929867 56.000738 -455.85418 0 Loop time of 0.017909 on 1 procs for 1 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 = -455.854184242 -455.854184242 -455.854184242 Force two-norm initial, final = 0.104583 0.104583 Force max component initial, final = 0.0688719 0.0688719 Final line search alpha, max atom move = 1.10777e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015212 | 0.015212 | 0.015212 | 0.0 | 84.94 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 4.07 Comm | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001459 | | | 8.15 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: 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 : 1253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253 -455.85078 -455.85078 60.536285 -10.49465 94.737638 97.365868 -455.85078 0 1257 -455.85078 -455.85078 54.54304 46.274405 63.371253 53.983462 -455.85078 0 Loop time of 0.0243142 on 1 procs for 4 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 = -455.850776137 -455.850783309 -455.850783309 Force two-norm initial, final = 0.175347 0.127711 Force max component initial, final = 0.119744 0.0779332 Final line search alpha, max atom move = 6.83618e-07 5.32765e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019356 | 0.019356 | 0.019356 | 0.0 | 79.61 Neigh | 0.002264 | 0.002264 | 0.002264 | 0.0 | 9.31 Comm | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001922 | | | 7.91 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: 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 = 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 : 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 -455.84712 -455.84712 79.351668 36.018516 103.76693 98.269559 -455.84712 0 1258 -455.84712 -455.84712 79.351668 36.018516 103.76693 98.269559 -455.84712 0 Loop time of 0.0154641 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 = -455.847118516 -455.847118516 -455.847118516 Force two-norm initial, final = 0.192194 0.192194 Force max component initial, final = 0.127617 0.127617 Final line search alpha, max atom move = 2.98917e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013153 | 0.013153 | 0.013153 | 0.0 | 85.05 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 4.92 Comm | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001119 | | | 7.23 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: 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -455.84321 -455.84321 105.26684 26.275223 144.58238 144.94292 -455.84321 0 1259 -455.84321 -455.84321 105.26684 26.275223 144.58238 144.94292 -455.84321 0 Loop time of 0.0199759 on 1 procs for 1 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 = -455.843208941 -455.843208941 -455.843208941 Force two-norm initial, final = 0.265615 0.265615 Force max component initial, final = 0.178257 0.178257 Final line search alpha, max atom move = 1.07e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016573 | 0.016573 | 0.016573 | 0.0 | 82.96 Neigh | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 5.49 Comm | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001667 | | | 8.35 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 : 1259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259 -455.83907 -455.83907 132.43185 17.091579 185.82446 194.37952 -455.83907 0 1269 -455.83954 -455.83954 55.731252 85.987355 81.019937 0.18646536 -455.83954 0 Loop time of 0.0269721 on 1 procs for 10 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 = -455.839072295 -455.839536197 -455.839536197 Force two-norm initial, final = 0.344369 0.147881 Force max component initial, final = 0.239056 0.105774 Final line search alpha, max atom move = 2.79105e-07 2.95219e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021254 | 0.021254 | 0.021254 | 0.0 | 78.80 Neigh | 0.0030138 | 0.0030138 | 0.0030138 | 0.0 | 11.17 Comm | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.001847 | | | 6.85 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: 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 : 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 -455.83533 -455.83533 83.154595 77.593864 121.33018 50.539746 -455.83533 0 1271 -455.83534 -455.83534 54.742972 49.220554 90.943889 24.064473 -455.83534 0 Loop time of 0.0174081 on 1 procs for 2 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 = -455.835334668 -455.835335456 -455.835335456 Force two-norm initial, final = 0.192285 0.137059 Force max component initial, final = 0.149224 0.111853 Final line search alpha, max atom move = 3.41046e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015614 | 0.015614 | 0.015614 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001338 | | | 7.69 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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 -455.83095 -455.83095 83.156427 41.010074 131.79505 76.664153 -455.83095 0 1272 -455.83095 -455.83095 83.156427 41.010074 131.79505 76.664153 -455.83095 0 Loop time of 0.0181789 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 = -455.83094893 -455.83094893 -455.83094893 Force two-norm initial, final = 0.202575 0.202575 Force max component initial, final = 0.162098 0.162098 Final line search alpha, max atom move = 2.35333e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01623 | 0.01623 | 0.01623 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001478 | | | 8.13 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272 -455.8264 -455.8264 111.88855 32.657082 172.67633 130.33225 -455.8264 0 1273 -455.8264 -455.8264 111.88855 32.657082 172.67633 130.33225 -455.8264 0 Loop time of 0.0185759 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.826395018 -455.826395018 -455.826395018 Force two-norm initial, final = 0.279241 0.279241 Force max component initial, final = 0.212378 0.212378 Final line search alpha, max atom move = 8.9809e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015435 | 0.015435 | 0.015435 | 0.0 | 83.09 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 5.98 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001482 | | | 7.98 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: 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 : 1273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273 -455.82169 -455.82169 141.24504 24.286073 213.7501 185.69896 -455.82169 0 1274 -455.82169 -455.82169 141.24504 24.286073 213.7501 185.69896 -455.82169 0 Loop time of 0.0176849 on 1 procs for 1 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.821691719 -455.821691719 -455.821691719 Force two-norm initial, final = 0.361475 0.361475 Force max component initial, final = 0.262896 0.262896 Final line search alpha, max atom move = 7.25515e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01503 | 0.01503 | 0.01503 | 0.0 | 84.99 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 4.12 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001415 | | | 8.00 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: 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 : 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 -455.81686 -455.81686 170.25826 15.286042 254.25287 241.23586 -455.81686 0 1285 -455.81765 -455.81765 26.37717 22.994669 38.642045 17.494796 -455.81765 0 Loop time of 0.0287828 on 1 procs for 11 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 = -455.816857353 -455.817652403 -455.817652403 Force two-norm initial, final = 0.445252 0.0698807 Force max component initial, final = 0.312711 0.0475253 Final line search alpha, max atom move = 1.42788e-06 6.78605e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021954 | 0.021954 | 0.021954 | 0.0 | 76.28 Neigh | 0.0037434 | 0.0037434 | 0.0037434 | 0.0 | 13.01 Comm | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002112 | | | 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: 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 = 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 : 1285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285 -455.81297 -455.81297 55.038788 14.859699 77.540494 72.716173 -455.81297 0 1300 -455.81297 -455.81297 50.036355 10.390929 72.280545 67.437591 -455.81297 0 1310 -455.81297 -455.81297 50.036351 10.390925 72.280541 67.437586 -455.81297 0 Loop time of 0.0869441 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 = energy tolerance Energy initial, next-to-last, final = -455.812971807 -455.812972079 -455.812972079 Force two-norm initial, final = 0.137688 0.128358 Force max component initial, final = 0.0953771 0.0889074 Final line search alpha, max atom move = 0.0140596 0.00125 Iterations, force evaluations = 25 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055799 | 0.055799 | 0.055799 | 0.0 | 64.18 Neigh | 0.021675 | 0.021675 | 0.021675 | 0.0 | 24.93 Comm | 0.0031357 | 0.0031357 | 0.0031357 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.08 Other | | 0.006244 | | | 7.18 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: 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 = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310 -455.8082 -455.8082 78.62181 1.7436574 111.00377 123.118 -455.8082 0 1312 -455.8082 -455.8082 30.091331 -39.880155 60.232494 69.921653 -455.8082 0 Loop time of 0.0197661 on 1 procs for 2 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 = -455.80820037 -455.808201933 -455.808201933 Force two-norm initial, final = 0.209561 0.132757 Force max component initial, final = 0.151439 0.0860072 Final line search alpha, max atom move = 4.43532e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016133 | 0.016133 | 0.016133 | 0.0 | 81.62 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 7.96 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001467 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312 -455.80336 -455.80336 58.153718 -49.117678 98.084112 125.49472 -455.80336 0 1315 -455.80337 -455.80337 15.861051 19.860299 25.104134 2.6187202 -455.80337 0 Loop time of 0.0255492 on 1 procs for 3 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 = -455.803358772 -455.803372816 -455.803372816 Force two-norm initial, final = 0.214027 0.0722981 Force max component initial, final = 0.154367 0.0308785 Final line search alpha, max atom move = 1.93283e-06 5.96828e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021454 | 0.021454 | 0.021454 | 0.0 | 83.97 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 4.39 Comm | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002228 | | | 8.72 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 : 1315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315 -455.79849 -455.79849 43.884757 10.388538 62.801369 58.464363 -455.79849 0 1317 -455.79849 -455.79849 31.022043 -1.0674541 49.252254 44.88133 -455.79849 0 Loop time of 0.0244601 on 1 procs for 2 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 = -455.798487039 -455.798487787 -455.798487787 Force two-norm initial, final = 0.130499 0.111549 Force max component initial, final = 0.077252 0.0605855 Final line search alpha, max atom move = 6.29639e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019379 | 0.019379 | 0.019379 | 0.0 | 79.23 Neigh | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 9.21 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002072 | | | 8.47 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317 -455.79357 -455.79357 58.449432 -11.279593 86.278668 100.34922 -455.79357 0 1345 -455.79459 -455.79459 3.1418673 5.3011485 4.0946272 0.029826304 -455.79459 0 Loop time of 0.0543811 on 1 procs for 28 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 = -455.793565313 -455.794591984 -455.794591984 Force two-norm initial, final = 0.187331 0.0287132 Force max component initial, final = 0.123441 0.00679116 Final line search alpha, max atom move = 7.62939e-06 5.18124e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037029 | 0.037029 | 0.037029 | 0.0 | 68.09 Neigh | 0.011545 | 0.011545 | 0.011545 | 0.0 | 21.23 Comm | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.22 Other | | 0.00374 | | | 6.88 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: 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 = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345 -455.78994 -455.78994 29.914165 -3.5325853 39.276356 53.998723 -455.78994 0 1350 -455.78994 -455.78994 26.131114 -6.6635574 35.381217 49.675684 -455.78994 0 Loop time of 0.028547 on 1 procs for 5 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 = -455.789940096 -455.789940243 -455.789940243 Force two-norm initial, final = 0.0853674 0.0788511 Force max component initial, final = 0.0664269 0.0611089 Final line search alpha, max atom move = 1.24849e-06 7.62939e-08 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020628 | 0.020628 | 0.020628 | 0.0 | 72.26 Neigh | 0.004595 | 0.004595 | 0.004595 | 0.0 | 16.10 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002302 | | | 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: 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 = 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 : 1350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350 -455.78529 -455.78529 52.159552 -16.157549 69.811082 102.82512 -455.78529 0 1368 -455.78545 -455.78545 15.995591 5.159966 16.509278 26.317528 -455.78545 0 Loop time of 0.032469 on 1 procs for 18 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 = -455.785286098 -455.785448143 -455.785448143 Force two-norm initial, final = 0.15694 0.0414092 Force max component initial, final = 0.126491 0.0323738 Final line search alpha, max atom move = 4.64552e-06 1.50393e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023257 | 0.023257 | 0.023257 | 0.0 | 71.63 Neigh | 0.0060272 | 0.0060272 | 0.0060272 | 0.0 | 18.56 Comm | 0.001075 | 0.001075 | 0.001075 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002084 | | | 6.42 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: 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 = 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 : 1368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368 -455.78087 -455.78087 41.19934 -4.570339 49.917767 78.250593 -455.78087 0 1379 -455.78093 -455.78093 3.0396199 3.0500767 -9.7088249 15.777608 -455.78093 0 Loop time of 0.032944 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 = -455.780869097 -455.780933127 -455.780933127 Force two-norm initial, final = 0.117113 0.0298395 Force max component initial, final = 0.0962629 0.0194092 Final line search alpha, max atom move = 7.86161e-06 1.52588e-07 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023182 | 0.023182 | 0.023182 | 0.0 | 70.37 Neigh | 0.0065646 | 0.0065646 | 0.0065646 | 0.0 | 19.93 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.002061 | | | 6.26 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: 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 = 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 : 1379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379 -455.77646 -455.77646 27.26733 -6.747794 22.202994 66.346789 -455.77646 0 1380 -455.77646 -455.77646 27.26733 -6.747794 22.202994 66.346789 -455.77646 0 Loop time of 0.0160482 on 1 procs for 1 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 = -455.776456227 -455.776456227 -455.776456227 Force two-norm initial, final = 0.0882265 0.0882265 Force max component initial, final = 0.081621 0.081621 Final line search alpha, max atom move = 9.34734e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013202 | 0.013202 | 0.013202 | 0.0 | 82.26 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 6.89 Comm | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001256 | | | 7.82 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: 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 : 1380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380 -455.77203 -455.77203 51.114285 -16.680929 53.586861 116.43692 -455.77203 0 1381 -455.77203 -455.77203 51.114285 -16.680929 53.586861 116.43692 -455.77203 0 Loop time of 0.0177312 on 1 procs for 1 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.772026573 -455.772026573 -455.772026573 Force two-norm initial, final = 0.161386 0.161386 Force max component initial, final = 0.143243 0.143243 Final line search alpha, max atom move = 2.6631e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014548 | 0.014548 | 0.014548 | 0.0 | 82.05 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 6.46 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001518 | | | 8.56 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: 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 : 1381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381 -455.76766 -455.76766 73.877162 -27.068789 83.810095 164.89018 -455.76766 0 1397 -455.76787 -455.76787 20.032596 24.04106 15.04598 21.010747 -455.76787 0 Loop time of 0.0332322 on 1 procs for 16 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 = -455.767660978 -455.767868458 -455.767868458 Force two-norm initial, final = 0.233579 0.0467274 Force max component initial, final = 0.202851 0.02958 Final line search alpha, max atom move = 4.41981e-06 1.30738e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024449 | 0.024449 | 0.024449 | 0.0 | 73.57 Neigh | 0.0053687 | 0.0053687 | 0.0053687 | 0.0 | 16.16 Comm | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002314 | | | 6.96 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: 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 = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397 -455.76366 -455.76366 41.754839 13.806091 43.826655 67.631772 -455.76366 0 1398 -455.76366 -455.76366 41.754839 13.806091 43.826655 67.631772 -455.76366 0 Loop time of 0.0170879 on 1 procs for 1 steps with 116 atoms 117.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.763664499 -455.763664499 -455.763664499 Force two-norm initial, final = 0.104445 0.104445 Force max component initial, final = 0.0832048 0.0832048 Final line search alpha, max atom move = 9.16942e-07 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013981 | 0.013981 | 0.013981 | 0.0 | 81.82 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 6.64 Comm | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001453 | | | 8.50 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 : 1398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398 -455.75955 -455.75955 62.674258 3.5216833 71.657606 112.84348 -455.75955 0 1400 -455.75956 -455.75956 -13.024624 -4.7606717 -7.430683 -26.882518 -455.75956 0 1422 -455.75977 -455.75977 6.9652439 -5.1358281 20.422513 5.6090473 -455.75977 0 Loop time of 0.0411961 on 1 procs for 24 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 = -455.759554646 -455.759772381 -455.759772381 Force two-norm initial, final = 0.169522 0.0330628 Force max component initial, final = 0.138827 0.0251262 Final line search alpha, max atom move = 6.75845e-06 1.69814e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028591 | 0.028591 | 0.028591 | 0.0 | 69.40 Neigh | 0.0081809 | 0.0081809 | 0.0081809 | 0.0 | 19.86 Comm | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 3.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003 | | | 7.28 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: 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 = 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 : 1422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422 -455.75587 -455.75587 26.965722 -14.862522 46.843212 48.916474 -455.75587 0 1443 -455.75599 -455.75599 49.317919 58.216647 25.225813 64.511298 -455.75599 0 Loop time of 0.0428281 on 1 procs for 21 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 = -455.755870764 -455.755989461 -455.755989461 Force two-norm initial, final = 0.0871848 0.111739 Force max component initial, final = 0.0601823 0.0793678 Final line search alpha, max atom move = 8.22552e-07 6.52842e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028862 | 0.028862 | 0.028862 | 0.0 | 67.39 Neigh | 0.0090563 | 0.0090563 | 0.0090563 | 0.0 | 21.15 Comm | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003389 | | | 7.91 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: 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 = 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 : 1443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443 -455.75224 -455.75224 68.316579 48.703255 50.302605 105.94388 -455.75224 0 1444 -455.75224 -455.75224 68.316579 48.703255 50.302605 105.94388 -455.75224 0 Loop time of 0.0156269 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 = -455.75223617 -455.75223617 -455.75223617 Force two-norm initial, final = 0.157219 0.157219 Force max component initial, final = 0.130342 0.130342 Final line search alpha, max atom move = 2.92668e-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 | 82.12 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 7.18 Comm | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001202 | | | 7.69 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 : 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 -455.74862 -455.74862 86.435689 39.428772 74.35352 145.52478 -455.74862 0 1471 -455.74876 -455.74876 13.409622 3.8366738 3.6976494 32.694541 -455.74876 0 Loop time of 0.0465629 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 = -455.748616599 -455.748758968 -455.748758968 Force two-norm initial, final = 0.208813 0.0458841 Force max component initial, final = 0.179038 0.0402235 Final line search alpha, max atom move = 3.84075e-06 1.54489e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030369 | 0.030369 | 0.030369 | 0.0 | 65.22 Neigh | 0.011712 | 0.011712 | 0.011712 | 0.0 | 25.15 Comm | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002785 | | | 5.98 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: 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 = 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 : 1471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471 -455.74536 -455.74536 30.482224 -4.9014725 26.157382 70.190761 -455.74536 0 1480 -455.74538 -455.74538 23.816795 40.103188 -3.2263204 34.573518 -455.74538 0 Loop time of 0.028182 on 1 procs for 9 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 = -455.745363114 -455.74538448 -455.74538448 Force two-norm initial, final = 0.0939315 0.0659619 Force max component initial, final = 0.0863593 0.0493447 Final line search alpha, max atom move = 2.61104e-06 1.28841e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019814 | 0.019814 | 0.019814 | 0.0 | 70.31 Neigh | 0.0055237 | 0.0055237 | 0.0055237 | 0.0 | 19.60 Comm | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.001896 | | | 6.73 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 = 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 : 1480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480 -455.74215 -455.74215 39.596752 31.28057 17.813632 69.696054 -455.74215 0 1482 -455.74215 -455.74215 -13.599808 -19.558122 -30.912146 9.6708436 -455.74215 0 Loop time of 0.0197432 on 1 procs for 2 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 = -455.742147297 -455.742147336 -455.742147336 Force two-norm initial, final = 0.0979225 0.0494133 Force max component initial, final = 0.0857509 0.038034 Final line search alpha, max atom move = 4.0267e-06 1.53151e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015465 | 0.015465 | 0.015465 | 0.0 | 78.33 Neigh | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 11.31 Comm | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001435 | | | 7.27 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: 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 = 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 : 1482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482 -455.73908 -455.73908 1.2998353 -27.892337 -11.096247 42.88809 -455.73908 0 1490 -455.73913 -455.73913 13.933949 17.682545 -0.43078606 24.550088 -455.73913 0 Loop time of 0.0273919 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 = -455.739079098 -455.739125831 -455.739125831 Force two-norm initial, final = 0.0694 0.0393905 Force max component initial, final = 0.0527693 0.0302052 Final line search alpha, max atom move = 4.51826e-06 1.36475e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020769 | 0.020769 | 0.020769 | 0.0 | 75.82 Neigh | 0.0036287 | 0.0036287 | 0.0036287 | 0.0 | 13.25 Comm | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.002099 | | | 7.66 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: 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 : 1490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490 -455.73627 -455.73627 27.920001 10.026753 18.04279 55.690459 -455.73627 0 1492 -455.73627 -455.73627 17.156944 0.41485154 7.9544511 43.101528 -455.73627 0 Loop time of 0.015754 on 1 procs for 2 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 = -455.736271572 -455.736271873 -455.736271873 Force two-norm initial, final = 0.0743728 0.0556737 Force max component initial, final = 0.0685209 0.0530317 Final line search alpha, max atom move = 2.87729e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012665 | 0.012665 | 0.012665 | 0.0 | 80.39 Neigh | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 9.61 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001101 | | | 6.99 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492 -455.73361 -455.73361 29.772511 -7.12378 24.841663 71.599651 -455.73361 0 1493 -455.73361 -455.73361 29.772511 -7.12378 24.841663 71.599651 -455.73361 0 Loop time of 0.016402 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.73360556 -455.73360556 -455.73360556 Force two-norm initial, final = 0.0956635 0.0956635 Force max component initial, final = 0.0880959 0.0880959 Final line search alpha, max atom move = 8.66033e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013868 | 0.013868 | 0.013868 | 0.0 | 84.55 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.57 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001308 | | | 7.98 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: 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 : 1493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493 -455.73114 -455.73114 41.491056 -14.1826 40.494787 98.160982 -455.73114 0 1494 -455.73114 -455.73114 41.491056 -14.1826 40.494787 98.160982 -455.73114 0 Loop time of 0.0185859 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 = -455.731137624 -455.731137624 -455.731137624 Force two-norm initial, final = 0.134424 0.134424 Force max component initial, final = 0.120777 0.120777 Final line search alpha, max atom move = 6.31693e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015295 | 0.015295 | 0.015295 | 0.0 | 82.29 Neigh | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 6.05 Comm | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001599 | | | 8.60 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: 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 : 1494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494 -455.72888 -455.72888 52.023702 -20.742467 54.598115 122.21546 -455.72888 0 1497 -455.72888 -455.72888 31.407613 20.131998 37.817743 36.273099 -455.72888 0 Loop time of 0.0234032 on 1 procs for 3 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.7288755 -455.728881994 -455.728881994 Force two-norm initial, final = 0.169936 0.0763968 Force max component initial, final = 0.150373 0.046531 Final line search alpha, max atom move = 1.8883e-06 8.78643e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01824 | 0.01824 | 0.01824 | 0.0 | 77.94 Neigh | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 7.68 Comm | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001863 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497 -455.72684 -455.72684 40.918559 14.17141 50.641116 57.943152 -455.72684 0 1498 -455.72684 -455.72684 40.918559 14.17141 50.641116 57.943152 -455.72684 0 Loop time of 0.015049 on 1 procs for 1 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 = -455.726837138 -455.726837138 -455.726837138 Force two-norm initial, final = 0.103883 0.103883 Force max component initial, final = 0.0712939 0.0712939 Final line search alpha, max atom move = 1.07013e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012373 | 0.012373 | 0.012373 | 0.0 | 82.22 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 7.10 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001168 | | | 7.76 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: 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 : 1498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498 -455.72501 -455.72501 49.416348 8.8067769 61.920094 77.522173 -455.72501 0 1499 -455.72501 -455.72501 49.416348 8.8067769 61.920094 77.522173 -455.72501 0 Loop time of 0.0138061 on 1 procs for 1 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.725013756 -455.725013756 -455.725013756 Force two-norm initial, final = 0.130504 0.130504 Force max component initial, final = 0.0953842 0.0953842 Final line search alpha, max atom move = 3.9993e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011665 | 0.011665 | 0.011665 | 0.0 | 84.49 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 5.08 Comm | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.06 Other | | 0.00104 | | | 7.53 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 : 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 -455.72342 -455.72342 56.716667 4.1750458 71.765739 94.209216 -455.72342 0 1500 -455.72342 -455.72342 20.726296 -26.820929 34.85432 54.145497 -455.72342 0 1501 -455.72342 -455.72342 20.726296 -26.820929 34.85432 54.145497 -455.72342 0 Loop time of 0.0163779 on 1 procs for 2 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 = -455.723418886 -455.723418911 -455.723418911 Force two-norm initial, final = 0.154142 0.099307 Force max component initial, final = 0.115916 0.0666219 Final line search alpha, max atom move = 1.14518e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013247 | 0.013247 | 0.013247 | 0.0 | 80.88 Neigh | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 8.70 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 3.02 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001182 | | | 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: 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 = 3 Displacing atoms ... WARNING: Using '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 -455.72206 -455.72206 26.931436 -30.952724 43.117741 68.62929 -455.72206 0 1518 -455.72236 -455.72236 30.080128 34.584342 30.530414 25.125628 -455.72236 0 Loop time of 0.0403252 on 1 procs for 17 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 = -455.722058218 -455.722357947 -455.722357947 Force two-norm initial, final = 0.119813 0.068192 Force max component initial, final = 0.0844441 0.0425559 Final line search alpha, max atom move = 1.34751e-06 5.73447e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029191 | 0.029191 | 0.029191 | 0.0 | 72.39 Neigh | 0.0066516 | 0.0066516 | 0.0066516 | 0.0 | 16.50 Comm | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.003068 | | | 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: 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 = 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 : 1518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518 -455.72127 -455.72127 35.201202 31.511985 37.28768 36.80394 -455.72127 0 1519 -455.72127 -455.72127 35.201202 31.511985 37.28768 36.80394 -455.72127 0 Loop time of 0.0142672 on 1 procs for 1 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 = -455.721269358 -455.721269358 -455.721269358 Force two-norm initial, final = 0.0785897 0.0785897 Force max component initial, final = 0.0458804 0.0458804 Final line search alpha, max atom move = 1.66289e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011916 | 0.011916 | 0.011916 | 0.0 | 83.52 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 5.14 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.24 Other | | 0.001113 | | | 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: 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519 -455.72042 -455.72042 39.155659 28.986637 42.470289 46.010053 -455.72042 0 1520 -455.72042 -455.72042 39.155659 28.986637 42.470289 46.010053 -455.72042 0 Loop time of 0.0201521 on 1 procs for 1 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 = -455.720416883 -455.720416883 -455.720416883 Force two-norm initial, final = 0.088205 0.088205 Force max component initial, final = 0.0566127 0.0566127 Final line search alpha, max atom move = 1.34765e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016892 | 0.016892 | 0.016892 | 0.0 | 83.82 Neigh | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 4.49 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001754 | | | 8.70 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520 -455.7198 -455.7198 41.924844 27.13659 46.131542 52.5064 -455.7198 0 1521 -455.7198 -455.7198 41.924844 27.13659 46.131542 52.5064 -455.7198 0 Loop time of 0.0162849 on 1 procs for 1 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 = -455.719803025 -455.719803025 -455.719803025 Force two-norm initial, final = 0.0955811 0.0955811 Force max component initial, final = 0.0646061 0.0646061 Final line search alpha, max atom move = 1.18091e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013453 | 0.013453 | 0.013453 | 0.0 | 82.61 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 6.02 Comm | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001359 | | | 8.35 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: 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521 -455.71943 -455.71943 43.678255 26.053919 48.390666 56.590182 -455.71943 0 1522 -455.71943 -455.71943 43.678255 26.053919 48.390666 56.590182 -455.71943 0 Loop time of 0.0153041 on 1 procs for 1 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 = -455.719430064 -455.719430064 -455.719430064 Force two-norm initial, final = 0.10044 0.10044 Force max component initial, final = 0.069631 0.069631 Final line search alpha, max atom move = 1.09569e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012811 | 0.012811 | 0.012811 | 0.0 | 83.71 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 5.01 Comm | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001241 | | | 8.11 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: 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 : 1522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522 -455.7193 -455.7193 44.335259 25.630767 49.234532 58.140477 -455.7193 0 1523 -455.7193 -455.7193 44.335259 25.630767 49.234532 58.140477 -455.7193 0 Loop time of 0.0127351 on 1 procs for 1 steps with 116 atoms 125.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.719299175 -455.719299175 -455.719299175 Force two-norm initial, final = 0.10234 0.10234 Force max component initial, final = 0.0715385 0.0715385 Final line search alpha, max atom move = 1.06647e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010666 | 0.010666 | 0.010666 | 0.0 | 83.75 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 5.55 Comm | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.0009909 | | | 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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 -455.71941 -455.71941 43.78311 26.030417 48.327133 56.99178 -455.71941 0 1524 -455.71941 -455.71941 43.78311 26.030417 48.327133 56.99178 -455.71941 0 Loop time of 0.0151238 on 1 procs for 1 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.719411349 -455.719411349 -455.719411349 Force two-norm initial, final = 0.100879 0.100879 Force max component initial, final = 0.0701251 0.0701251 Final line search alpha, max atom move = 1.08797e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012378 | 0.012378 | 0.012378 | 0.0 | 81.85 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 5.09 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 5.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001183 | | | 7.82 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: 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 : 1524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524 -455.71977 -455.71977 42.252218 27.134122 46.00959 53.612942 -455.71977 0 1525 -455.71977 -455.71977 42.252218 27.134122 46.00959 53.612942 -455.71977 0 Loop time of 0.012845 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 = -455.719765546 -455.719765546 -455.719765546 Force two-norm initial, final = 0.0967341 0.0967341 Force max component initial, final = 0.0659677 0.0659677 Final line search alpha, max atom move = 1.15654e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010652 | 0.010652 | 0.010652 | 0.0 | 82.92 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 6.29 Comm | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.08 Other | | 0.0009933 | | | 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: 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 : 1525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525 -455.72036 -455.72036 39.538763 28.934648 42.315936 47.365706 -455.72036 0 1526 -455.72036 -455.72036 39.538763 28.934648 42.315936 47.365706 -455.72036 0 Loop time of 0.013803 on 1 procs for 1 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.720360686 -455.720360686 -455.720360686 Force two-norm initial, final = 0.0896596 0.0896596 Force max component initial, final = 0.0582808 0.0582808 Final line search alpha, max atom move = 1.30908e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011586 | 0.011586 | 0.011586 | 0.0 | 83.94 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 5.09 Comm | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001055 | | | 7.65 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526 -455.72119 -455.72119 35.73137 31.435831 37.047322 38.710958 -455.72119 0 1527 -455.72119 -455.72119 35.73137 31.435831 37.047322 38.710958 -455.72119 0 Loop time of 0.0126569 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 = -455.721194416 -455.721194416 -455.721194416 Force two-norm initial, final = 0.0805001 0.0805001 Force max component initial, final = 0.0476316 0.0476316 Final line search alpha, max atom move = 1.60175e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010578 | 0.010578 | 0.010578 | 0.0 | 83.58 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 5.52 Comm | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.0009441 | | | 7.46 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527 -455.72226 -455.72226 30.762614 34.537652 30.247998 27.502194 -455.72226 0 1528 -455.72226 -455.72226 30.762614 34.537652 30.247998 27.502194 -455.72226 0 Loop time of 0.0147049 on 1 procs for 1 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 = -455.722264189 -455.722264189 -455.722264189 Force two-norm initial, final = 0.0704141 0.0704141 Force max component initial, final = 0.0424966 0.0424966 Final line search alpha, max atom move = 1.79529e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012399 | 0.012399 | 0.012399 | 0.0 | 84.32 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 5.18 Comm | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.11 Other | | 0.001134 | | | 7.71 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528 -455.72357 -455.72357 24.714179 38.401938 21.960793 13.779806 -455.72357 0 1529 -455.72357 -455.72357 24.714179 38.401938 21.960793 13.779806 -455.72357 0 Loop time of 0.0136962 on 1 procs for 1 steps with 116 atoms 116.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.723565767 -455.723565767 -455.723565767 Force two-norm initial, final = 0.0623132 0.0623132 Force max component initial, final = 0.0472514 0.0472514 Final line search alpha, max atom move = 1.61464e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012182 | 0.012182 | 0.012182 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.18 Other | | 0.001125 | | | 8.22 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: 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 : 1529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529 -455.72509 -455.72509 17.717474 42.983215 12.349974 -2.1807673 -455.72509 0 1540 -455.72515 -455.72515 8.5896855 11.301415 -2.4026028 16.870244 -455.72515 0 Loop time of 0.0311251 on 1 procs for 11 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 = -455.725094573 -455.725150733 -455.725150733 Force two-norm initial, final = 0.0610122 0.0298464 Force max component initial, final = 0.0528884 0.0207586 Final line search alpha, max atom move = 7.62939e-06 1.58376e-07 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023952 | 0.023952 | 0.023952 | 0.0 | 76.95 Neigh | 0.0038037 | 0.0038037 | 0.0038037 | 0.0 | 12.22 Comm | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002328 | | | 7.48 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: 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 = 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 : 1540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540 -455.72691 -455.72691 0.26073603 16.293493 -13.675373 -1.8359118 -455.72691 0 1541 -455.72691 -455.72691 0.26073603 16.293493 -13.675373 -1.8359118 -455.72691 0 Loop time of 0.015415 on 1 procs for 1 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 = -455.726910037 -455.726910037 -455.726910037 Force two-norm initial, final = 0.0314634 0.0314634 Force max component initial, final = 0.0200483 0.0200483 Final line search alpha, max atom move = 7.61101e-06 1.52588e-07 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01364 | 0.01364 | 0.01364 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.13 Other | | 0.001338 | | | 8.68 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: 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 : 1541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541 -455.72889 -455.72889 -9.0646573 21.963927 -26.161232 -22.996667 -455.72889 0 1544 -455.72889 -455.72889 7.2343872 9.5502916 3.3844591 8.768411 -455.72889 0 Loop time of 0.0189469 on 1 procs for 3 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 = -455.728885326 -455.72888804 -455.72888804 Force two-norm initial, final = 0.0547748 0.0262944 Force max component initial, final = 0.0321901 0.0117506 Final line search alpha, max atom move = 1.29855e-05 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015199 | 0.015199 | 0.015199 | 0.0 | 80.22 Neigh | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 7.75 Comm | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001666 | | | 8.79 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 : 1544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544 -455.73107 -455.73107 -3.1350397 15.865647 -10.723567 -14.547199 -455.73107 0 1547 -455.73108 -455.73108 7.0286591 -3.2906861 8.2320043 16.144659 -455.73108 0 Loop time of 0.020628 on 1 procs for 3 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 = -455.731073379 -455.731075899 -455.731075899 Force two-norm initial, final = 0.0392673 0.033938 Force max component initial, final = 0.0195217 0.0198654 Final line search alpha, max atom move = 7.6811e-06 1.52588e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01647 | 0.01647 | 0.01647 | 0.0 | 79.84 Neigh | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 8.22 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001789 | | | 8.67 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547 -455.73346 -455.73346 -4.5506824 3.297086 -7.2548456 -9.6942877 -455.73346 0 1559 -455.73353 -455.73353 14.276878 3.9782087 35.766832 3.0855944 -455.73353 0 Loop time of 0.030431 on 1 procs for 12 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 = -455.73346278 -455.733528072 -455.733528072 Force two-norm initial, final = 0.0356105 0.0460102 Force max component initial, final = 0.0119281 0.0440091 Final line search alpha, max atom move = 3.19377e-06 1.40555e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023011 | 0.023011 | 0.023011 | 0.0 | 75.62 Neigh | 0.0037625 | 0.0037625 | 0.0037625 | 0.0 | 12.36 Comm | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002651 | | | 8.71 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: 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 : 1559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559 -455.73614 -455.73614 1.7600696 11.263896 18.967812 -24.951499 -455.73614 0 1566 -455.73617 -455.73617 1.500594 16.677231 -21.00022 8.8247702 -455.73617 0 Loop time of 0.0211291 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 = -455.736139884 -455.73617064 -455.73617064 Force two-norm initial, final = 0.0431796 0.036348 Force max component initial, final = 0.0307006 0.0258373 Final line search alpha, max atom move = 5.69066e-06 1.47031e-07 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01658 | 0.01658 | 0.01658 | 0.0 | 78.47 Neigh | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 11.62 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001425 | | | 6.75 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: 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 = 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 : 1566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566 -455.73899 -455.73899 -12.268753 24.32585 -39.421041 -21.711067 -455.73899 0 1569 -455.73899 -455.73899 -2.4282037 -0.88994839 -5.8869627 -0.50770007 -455.73899 0 Loop time of 0.016696 on 1 procs for 3 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 = -455.738986656 -455.738987849 -455.738987849 Force two-norm initial, final = 0.0639047 0.0130773 Force max component initial, final = 0.0485041 0.00724362 Final line search alpha, max atom move = 6.10352e-05 4.42116e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014787 | 0.014787 | 0.014787 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001342 | | | 8.04 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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 -455.74198 -455.74198 -17.134284 7.2577238 -25.569272 -33.091304 -455.74198 0 1573 -455.74198 -455.74198 12.308818 -0.49363549 15.319552 22.100538 -455.74198 0 Loop time of 0.0177932 on 1 procs for 4 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 = -455.741981865 -455.741984326 -455.741984326 Force two-norm initial, final = 0.055194 0.0373368 Force max component initial, final = 0.0407156 0.027193 Final line search alpha, max atom move = 5.5507e-06 1.5094e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015174 | 0.015174 | 0.015174 | 0.0 | 85.28 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.08 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001359 | | | 7.64 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 : 1573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573 -455.74515 -455.74515 -3.350301 7.999087 -5.510564 -12.539426 -455.74515 0 1584 -455.74519 -455.74519 3.5136879 5.4597246 4.770152 0.31118704 -455.74519 0 Loop time of 0.0304191 on 1 procs for 11 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 = -455.74514598 -455.74519334 -455.74519334 Force two-norm initial, final = 0.0333026 0.0134671 Force max component initial, final = 0.0154283 0.00671751 Final line search alpha, max atom move = 6.10352e-05 4.10004e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022621 | 0.022621 | 0.022621 | 0.0 | 74.36 Neigh | 0.0043583 | 0.0043583 | 0.0043583 | 0.0 | 14.33 Comm | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002332 | | | 7.67 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 = 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 : 1584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584 -455.74854 -455.74854 -13.459052 13.983193 -17.623257 -36.737092 -455.74854 0 1587 -455.74854 -455.74854 9.8287255 18.234892 6.5385407 4.7127439 -455.74854 0 Loop time of 0.021908 on 1 procs for 3 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 = -455.748540788 -455.748542948 -455.748542948 Force two-norm initial, final = 0.0556306 0.029707 Force max component initial, final = 0.0452003 0.022435 Final line search alpha, max atom move = 1.36027e-05 3.05176e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018087 | 0.018087 | 0.018087 | 0.0 | 82.56 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 4.89 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001956 | | | 8.93 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 : 1587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587 -455.75203 -455.75203 -7.8261682 27.212168 -16.96855 -33.722122 -455.75203 0 1589 -455.75204 -455.75204 32.412397 40.379558 27.169817 29.687817 -455.75204 0 Loop time of 0.0203259 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 = -455.752034274 -455.752038916 -455.752038916 Force two-norm initial, final = 0.0634787 0.0752138 Force max component initial, final = 0.0414902 0.0496787 Final line search alpha, max atom move = 1.60503e-06 7.97356e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016741 | 0.016741 | 0.016741 | 0.0 | 82.36 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 5.65 Comm | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.14 Other | | 0.001789 | | | 8.80 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: 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 : 1589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589 -455.75566 -455.75566 13.782308 49.361781 2.5624481 -10.577306 -455.75566 0 1600 -455.75577 -455.75577 -12.135761 -50.987381 18.33513 -3.7550329 -455.75577 0 1614 -455.75582 -455.75582 23.802187 17.355969 29.302627 24.747966 -455.75582 0 Loop time of 0.0496109 on 1 procs for 25 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 = -455.755661905 -455.755820269 -455.755820269 Force two-norm initial, final = 0.0734682 0.0521748 Force max component initial, final = 0.0607311 0.0360518 Final line search alpha, max atom move = 4.23246e-06 1.52588e-07 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035694 | 0.035694 | 0.035694 | 0.0 | 71.95 Neigh | 0.008523 | 0.008523 | 0.008523 | 0.0 | 17.18 Comm | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 3.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003684 | | | 7.42 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: 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 = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614 -455.75964 -455.75964 3.9064001 26.660996 3.0657403 -18.007536 -455.75964 0 1615 -455.75964 -455.75964 3.9064001 26.660996 3.0657403 -18.007536 -455.75964 0 Loop time of 0.017767 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 = -455.759644034 -455.759644034 -455.759644034 Force two-norm initial, final = 0.0420501 0.0420501 Force max component initial, final = 0.0328014 0.0328014 Final line search alpha, max atom move = 4.65187e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015606 | 0.015606 | 0.015606 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.00165 | | | 9.29 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 : 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 -455.76357 -455.76357 -16.583731 36.04549 -24.009171 -61.787512 -455.76357 0 1619 -455.76358 -455.76358 8.6305246 -10.557484 9.3695313 27.079527 -455.76358 0 Loop time of 0.0194581 on 1 procs for 4 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 = -455.763571884 -455.763578097 -455.763578097 Force two-norm initial, final = 0.0965827 0.0455629 Force max component initial, final = 0.076018 0.0333184 Final line search alpha, max atom move = 5.52707e-06 1.84153e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014997 | 0.014997 | 0.014997 | 0.0 | 77.08 Neigh | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 12.66 Comm | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001368 | | | 7.03 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: 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 = 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 : 1619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619 -455.7676 -455.7676 -13.037494 -1.5305726 -18.962852 -18.619058 -455.7676 0 1626 -455.76771 -455.76771 63.960075 53.221382 72.5948 66.064042 -455.76771 0 Loop time of 0.0191441 on 1 procs for 7 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 = -455.767602179 -455.767706688 -455.767706688 Force two-norm initial, final = 0.0515702 0.138051 Force max component initial, final = 0.0233299 0.0893108 Final line search alpha, max atom move = 4.5758e-07 4.08668e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015764 | 0.015764 | 0.015764 | 0.0 | 82.35 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 7.56 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001331 | | | 6.95 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using '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 -455.77188 -455.77188 41.449118 62.528155 43.049714 18.769486 -455.77188 0 1627 -455.77188 -455.77188 41.449118 62.528155 43.049714 18.769486 -455.77188 0 Loop time of 0.01248 on 1 procs for 1 steps with 116 atoms 128.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.771875602 -455.771875602 -455.771875602 Force two-norm initial, final = 0.0987442 0.0987442 Force max component initial, final = 0.0769243 0.0769243 Final line search alpha, max atom move = 9.91805e-07 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011137 | 0.011137 | 0.011137 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.09 Other | | 0.0009837 | | | 7.88 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 : 1627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627 -455.7761 -455.7761 18.200755 71.718682 12.533402 -29.649818 -455.7761 0 1631 -455.77611 -455.77611 10.271288 6.5920996 6.4327392 17.789026 -455.77611 0 Loop time of 0.020015 on 1 procs for 4 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 = -455.776104131 -455.776108273 -455.776108273 Force two-norm initial, final = 0.103055 0.0428121 Force max component initial, final = 0.0882308 0.0218861 Final line search alpha, max atom move = 3.48595e-06 7.62939e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016411 | 0.016411 | 0.016411 | 0.0 | 81.99 Neigh | 0.001482 | 0.001482 | 0.001482 | 0.0 | 7.40 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001489 | | | 7.44 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 = 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 : 1631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631 -455.78039 -455.78039 -13.942957 15.24108 -25.154081 -31.915868 -455.78039 0 1652 -455.78064 -455.78064 11.383933 5.790193 8.3138961 20.04771 -455.78064 0 Loop time of 0.04127 on 1 procs for 21 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 = -455.780386379 -455.780641689 -455.780641689 Force two-norm initial, final = 0.0730302 0.0321274 Force max component initial, final = 0.0392642 0.0246638 Final line search alpha, max atom move = 6.18671e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031943 | 0.031943 | 0.031943 | 0.0 | 77.40 Neigh | 0.0047016 | 0.0047016 | 0.0047016 | 0.0 | 11.39 Comm | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.00325 | | | 7.87 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 : 1652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652 -455.7851 -455.7851 -13.705589 14.868985 -24.691675 -31.294077 -455.7851 0 1655 -455.7851 -455.7851 8.4356602 16.765332 3.194141 5.3475079 -455.7851 0 Loop time of 0.0143378 on 1 procs for 3 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 = -455.785099688 -455.785100914 -455.785100914 Force two-norm initial, final = 0.0548442 0.0273607 Force max component initial, final = 0.0384984 0.0206242 Final line search alpha, max atom move = 1.4797e-05 3.05176e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012108 | 0.012108 | 0.012108 | 0.0 | 84.45 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 5.14 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001031 | | | 7.19 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: 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 : 1655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655 -455.78957 -455.78957 -17.479625 25.253793 -30.682322 -47.010345 -455.78957 0 1675 -455.78968 -455.78968 44.060665 -16.98718 106.44639 42.722785 -455.78968 0 Loop time of 0.040575 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 = -455.789573936 -455.789681149 -455.789681149 Force two-norm initial, final = 0.0808511 0.143399 Force max component initial, final = 0.0578321 0.130961 Final line search alpha, max atom move = 3.18901e-07 4.17636e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029047 | 0.029047 | 0.029047 | 0.0 | 71.59 Neigh | 0.007242 | 0.007242 | 0.007242 | 0.0 | 17.85 Comm | 0.001435 | 0.001435 | 0.001435 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.00282 | | | 6.95 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 = 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 : 1675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675 -455.79422 -455.79422 17.521001 -8.4994424 71.564089 -10.501644 -455.79422 0 1676 -455.79422 -455.79422 17.521001 -8.4994424 71.564089 -10.501644 -455.79422 0 Loop time of 0.0162311 on 1 procs for 1 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 = -455.794216022 -455.794216022 -455.794216022 Force two-norm initial, final = 0.0936763 0.0936763 Force max component initial, final = 0.0880347 0.0880347 Final line search alpha, max atom move = 8.66635e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014336 | 0.014336 | 0.014336 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.14 Other | | 0.001421 | | | 8.75 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676 -455.79873 -455.79873 -9.3754104 -0.45554892 36.257462 -63.928145 -455.79873 0 1677 -455.79873 -455.79873 -9.3754104 -0.45554892 36.257462 -63.928145 -455.79873 0 Loop time of 0.0203049 on 1 procs for 1 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 = -455.798729894 -455.798729894 -455.798729894 Force two-norm initial, final = 0.100175 0.100175 Force max component initial, final = 0.0786413 0.0786413 Final line search alpha, max atom move = 9.70151e-07 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017115 | 0.017115 | 0.017115 | 0.0 | 84.29 Neigh | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 3.70 Comm | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001744 | | | 8.59 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: 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 : 1677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677 -455.80321 -455.80321 -36.872662 6.8248995 0.31491846 -117.7578 -455.80321 0 1680 -455.80322 -455.80322 25.007695 32.247237 31.213317 11.562531 -455.80322 0 Loop time of 0.0231018 on 1 procs for 3 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 = -455.803206369 -455.803217633 -455.803217633 Force two-norm initial, final = 0.156904 0.0822328 Force max component initial, final = 0.14486 0.0396663 Final line search alpha, max atom move = 9.61697e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018251 | 0.018251 | 0.018251 | 0.0 | 79.00 Neigh | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 9.78 Comm | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001858 | | | 8.04 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: 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 = 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 : 1680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680 -455.80764 -455.80764 -2.7365661 39.24342 -5.2201408 -42.232977 -455.80764 0 1682 -455.80767 -455.80767 31.560269 -7.2822141 24.11925 77.843771 -455.80767 0 Loop time of 0.0147641 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 = -455.807644734 -455.807665486 -455.807665486 Force two-norm initial, final = 0.104209 0.125286 Force max component initial, final = 0.051951 0.0957643 Final line search alpha, max atom move = 6.30822e-07 6.04102e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012484 | 0.012484 | 0.012484 | 0.0 | 84.56 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.90 Comm | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001122 | | | 7.60 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: 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 : 1682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682 -455.81203 -455.81203 3.8816611 -0.4473612 -12.472948 24.565293 -455.81203 0 1700 -455.81264 -455.81264 -14.721126 -0.3273121 -9.7241841 -34.111883 -455.81264 0 1701 -455.81264 -455.81264 -14.721126 -0.3273121 -9.7241841 -34.111883 -455.81264 0 Loop time of 0.0407929 on 1 procs for 19 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 = -455.812031851 -455.812635259 -455.812635259 Force two-norm initial, final = 0.0974412 0.049132 Force max component initial, final = 0.0337349 0.0419585 Final line search alpha, max atom move = 3.35732e-06 1.40868e-07 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028536 | 0.028536 | 0.028536 | 0.0 | 69.95 Neigh | 0.0081382 | 0.0081382 | 0.0081382 | 0.0 | 19.95 Comm | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 3.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002646 | | | 6.49 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 = 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 : 1701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701 -455.81711 -455.81711 -43.087073 6.8104487 -47.835365 -88.236303 -455.81711 0 1708 -455.81719 -455.81719 138.96173 143.05413 155.37644 118.45461 -455.81719 0 Loop time of 0.0241382 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 = -455.817112689 -455.817186601 -455.817186601 Force two-norm initial, final = 0.128457 0.298542 Force max component initial, final = 0.108538 0.191119 Final line search alpha, max atom move = 1.06229e-07 2.03024e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019969 | 0.019969 | 0.019969 | 0.0 | 82.73 Neigh | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 6.23 Comm | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.12 Other | | 0.00189 | | | 7.83 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708 -455.82159 -455.82159 110.50275 149.8937 116.9181 64.696441 -455.82159 0 1709 -455.82159 -455.82159 110.50275 149.8937 116.9181 64.696441 -455.82159 0 Loop time of 0.0151479 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 = -455.821593416 -455.821593416 -455.821593416 Force two-norm initial, final = 0.249405 0.249405 Force max component initial, final = 0.184362 0.184362 Final line search alpha, max atom move = 1.03457e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013535 | 0.013535 | 0.013535 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.14 Other | | 0.001163 | | | 7.68 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 : 1709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709 -455.82588 -455.82588 82.290763 156.47381 78.373935 12.024546 -455.82588 0 1710 -455.82588 -455.82588 82.290763 156.47381 78.373935 12.024546 -455.82588 0 Loop time of 0.018306 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.82587665 -455.82587665 -455.82587665 Force two-norm initial, final = 0.221584 0.221584 Force max component initial, final = 0.192455 0.192455 Final line search alpha, max atom move = 1.98212e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016156 | 0.016156 | 0.016156 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.0016 | | | 8.74 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 : 1710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710 -455.83002 -455.83002 54.362456 162.85763 39.67378 -39.444039 -455.83002 0 1711 -455.83002 -455.83002 54.362456 162.85763 39.67378 -39.444039 -455.83002 0 Loop time of 0.020406 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.830019058 -455.830019058 -455.830019058 Force two-norm initial, final = 0.221999 0.221999 Force max component initial, final = 0.200307 0.200307 Final line search alpha, max atom move = 1.90442e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017942 | 0.017942 | 0.017942 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001874 | | | 9.18 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 : 1711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711 -455.83401 -455.83401 26.992552 169.19493 1.3437877 -89.56106 -455.83401 0 1761 -455.83408 -455.83408 51.013313 69.217366 64.055466 19.767105 -455.83408 0 Loop time of 0.120721 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 = energy tolerance Energy initial, next-to-last, final = -455.834005861 -455.834080629 -455.834080629 Force two-norm initial, final = 0.24944 0.142921 Force max component initial, final = 0.208102 0.0851187 Final line search alpha, max atom move = 0.0146854 0.00125 Iterations, force evaluations = 50 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10394 | 0.10394 | 0.10394 | 0.0 | 86.10 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 2.00 Comm | 0.0035806 | 0.0035806 | 0.0035806 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.11 Other | | 0.01065 | | | 8.82 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 = 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 : 1761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761 -455.83791 -455.83791 23.917033 75.546448 25.472403 -29.267753 -455.83791 0 1769 -455.83846 -455.83846 -46.372658 -69.634502 -48.516709 -20.966763 -455.83846 0 Loop time of 0.024581 on 1 procs for 8 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 = -455.837908796 -455.838458315 -455.838458315 Force two-norm initial, final = 0.141541 0.113772 Force max component initial, final = 0.0929173 0.0856412 Final line search alpha, max atom move = 1.37556e-06 1.17804e-07 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018888 | 0.018888 | 0.018888 | 0.0 | 76.84 Neigh | 0.0032275 | 0.0032275 | 0.0032275 | 0.0 | 13.13 Comm | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001681 | | | 6.84 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 = 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 : 1769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769 -455.84224 -455.84224 -72.695631 -62.08563 -87.388867 -68.612397 -455.84224 0 1776 -455.84251 -455.84251 26.775631 45.130363 24.585533 10.610996 -455.84251 0 Loop time of 0.022866 on 1 procs for 7 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 = -455.842237946 -455.842509183 -455.842509183 Force two-norm initial, final = 0.163952 0.0716449 Force max component initial, final = 0.107487 0.0555086 Final line search alpha, max atom move = 1.37445e-06 7.62939e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018284 | 0.018284 | 0.018284 | 0.0 | 79.96 Neigh | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 9.80 Comm | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001621 | | | 7.09 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 : 1776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776 -455.8462 -455.8462 1.4857531 53.79516 -14.54254 -34.79536 -455.8462 0 1786 -455.84643 -455.84643 8.7387163 0.14764018 1.7471845 24.321324 -455.84643 0 Loop time of 0.032728 on 1 procs for 10 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.846197352 -455.846429618 -455.846429618 Force two-norm initial, final = 0.0857453 0.0436594 Force max component initial, final = 0.066163 0.0299145 Final line search alpha, max atom move = 3.8147e-06 1.14115e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023935 | 0.023935 | 0.023935 | 0.0 | 73.13 Neigh | 0.0052364 | 0.0052364 | 0.0052364 | 0.0 | 16.00 Comm | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.002427 | | | 7.42 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: 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 = 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 : 1786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786 -455.84991 -455.84991 -15.752473 9.400848 -37.504955 -19.153313 -455.84991 0 1793 -455.85002 -455.85002 80.794284 88.01067 73.641808 80.730375 -455.85002 0 Loop time of 0.0200582 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 = -455.849908921 -455.850016392 -455.850016392 Force two-norm initial, final = 0.0676222 0.173291 Force max component initial, final = 0.0461273 0.108238 Final line search alpha, max atom move = 2.24536e-07 2.43032e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01781 | 0.01781 | 0.01781 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001678 | | | 8.37 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: 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 : 1793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793 -455.85329 -455.85329 58.110255 98.49534 35.053216 40.782208 -455.85329 0 1800 -455.85334 -455.85334 -95.224457 -63.051103 -120.75631 -101.86595 -455.85334 0 1808 -455.85347 -455.85347 -26.244425 -34.768166 -82.331624 38.366516 -455.85347 0 Loop time of 0.035635 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 = -455.853292865 -455.853472164 -455.853472164 Force two-norm initial, final = 0.139729 0.120538 Force max component initial, final = 0.121132 0.101253 Final line search alpha, max atom move = 8.59427e-07 8.70194e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027258 | 0.027258 | 0.027258 | 0.0 | 76.49 Neigh | 0.0046692 | 0.0046692 | 0.0046692 | 0.0 | 13.10 Comm | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 3.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002554 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 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 = 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 : 1808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808 -455.85653 -455.85653 -47.425665 -22.703706 -120.77587 1.2025847 -455.85653 0 1810 -455.85654 -455.85654 38.59736 59.162585 -15.486101 72.115598 -455.85654 0 Loop time of 0.0199361 on 1 procs for 2 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 = -455.856529295 -455.856544384 -455.856544384 Force two-norm initial, final = 0.152013 0.117402 Force max component initial, final = 0.148541 0.0886895 Final line search alpha, max atom move = 7.6295e-07 6.76656e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016843 | 0.016843 | 0.016843 | 0.0 | 84.48 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 5.45 Comm | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001461 | | | 7.33 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: 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 = 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 : 1810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810 -455.85931 -455.85931 19.161269 72.447444 -53.058384 38.094749 -455.85931 0 1822 -455.85936 -455.85936 12.238233 5.7180321 1.1778833 29.818783 -455.85936 0 Loop time of 0.0235112 on 1 procs for 12 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 = -455.859308167 -455.859355544 -455.859355544 Force two-norm initial, final = 0.122271 0.0399224 Force max component initial, final = 0.0890976 0.0366719 Final line search alpha, max atom move = 6.20361e-06 2.27498e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018304 | 0.018304 | 0.018304 | 0.0 | 77.85 Neigh | 0.0028636 | 0.0028636 | 0.0028636 | 0.0 | 12.18 Comm | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001592 | | | 6.77 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822 -455.86184 -455.86184 -5.0604681 20.934188 -35.710693 -0.40489932 -455.86184 0 1833 -455.8619 -455.8619 21.496433 22.10331 21.98522 20.40077 -455.8619 0 Loop time of 0.0196559 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 = -455.861838183 -455.861898151 -455.861898151 Force two-norm initial, final = 0.0530852 0.0496611 Force max component initial, final = 0.0439181 0.027182 Final line search alpha, max atom move = 3.32123e-06 9.02777e-08 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017603 | 0.017603 | 0.017603 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001538 | | | 7.83 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 : 1833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833 -455.86408 -455.86408 6.3230968 39.373714 -14.295018 -6.1094054 -455.86408 0 1837 -455.86408 -455.86408 15.744849 14.032843 16.677383 16.52432 -455.86408 0 Loop time of 0.0170271 on 1 procs for 4 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 = -455.864075488 -455.86407855 -455.86407855 Force two-norm initial, final = 0.0547843 0.0376234 Force max component initial, final = 0.0484221 0.0205106 Final line search alpha, max atom move = 6.07872e-06 1.24678e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014464 | 0.014464 | 0.014464 | 0.0 | 84.94 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 4.14 Comm | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001359 | | | 7.98 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 = 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 : 1837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837 -455.8659 -455.8659 3.110937 33.218414 -18.449132 -5.4364709 -455.8659 0 1841 -455.8659 -455.8659 13.448153 38.88514 11.916759 -10.457442 -455.8659 0 Loop time of 0.0148439 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 = -455.865900011 -455.865903533 -455.865903533 Force two-norm initial, final = 0.050659 0.054472 Force max component initial, final = 0.0408521 0.0478204 Final line search alpha, max atom move = 3.26225e-06 1.56002e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013265 | 0.013265 | 0.013265 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001153 | | | 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: 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 : 1841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841 -455.86735 -455.86735 3.5213043 60.195951 -21.897973 -27.734065 -455.86735 0 1844 -455.86736 -455.86736 2.3293615 -4.3612711 -0.31421191 11.663568 -455.86736 0 Loop time of 0.0169289 on 1 procs for 3 steps with 116 atoms 118.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.867347559 -455.867356069 -455.867356069 Force two-norm initial, final = 0.0881964 0.0252163 Force max component initial, final = 0.0740286 0.0143445 Final line search alpha, max atom move = 1.3885e-05 1.99173e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014362 | 0.014362 | 0.014362 | 0.0 | 84.84 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.35 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001301 | | | 7.69 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 = 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 : 1844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844 -455.86841 -455.86841 -4.9061541 19.186711 -32.881833 -1.0233401 -455.86841 0 1845 -455.86841 -455.86841 -4.9061541 19.186711 -32.881833 -1.0233401 -455.86841 0 Loop time of 0.0140061 on 1 procs for 1 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 = -455.86840632 -455.86840632 -455.86840632 Force two-norm initial, final = 0.0521156 0.0521156 Force max component initial, final = 0.0404379 0.0404379 Final line search alpha, max atom move = 3.77339e-06 1.52588e-07 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012516 | 0.012516 | 0.012516 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.15 Other | | 0.00112 | | | 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: 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 : 1845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845 -455.86903 -455.86903 -9.2731664 45.108916 -64.369762 -8.5586533 -455.86903 0 1847 -455.86904 -455.86904 44.824983 57.41159 32.339447 44.723911 -455.86904 0 Loop time of 0.0147431 on 1 procs for 2 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.869034153 -455.869037369 -455.869037369 Force two-norm initial, final = 0.100334 0.100969 Force max component initial, final = 0.0791616 0.0705985 Final line search alpha, max atom move = 6.23389e-07 4.40103e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01315 | 0.01315 | 0.01315 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.16 Other | | 0.001163 | | | 7.89 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 : 1847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847 -455.86923 -455.86923 43.522904 85.715617 2.3620276 42.491066 -455.86923 0 1848 -455.86923 -455.86923 43.522904 85.715617 2.3620276 42.491066 -455.86923 0 Loop time of 0.0144591 on 1 procs for 1 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.869229738 -455.869229738 -455.869229738 Force two-norm initial, final = 0.120347 0.120347 Force max component initial, final = 0.105409 0.105409 Final line search alpha, max atom move = 7.23788e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012833 | 0.012833 | 0.012833 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.12 Other | | 0.001239 | | | 8.57 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: 0:00:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (4.99703 2.88503 136.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6627 5.77007 7.06686 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, 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 -454.81272 -454.81272 3372.2474 289.98937 289.98937 9536.7635 -454.81272 0 100 -455.45039 -455.45039 -79.396118 43.760044 -145.39822 -136.55018 -455.45039 0 167 -455.45663 -455.45663 82.870304 95.368328 89.576067 63.666516 -455.45663 0 Loop time of 0.230031 on 1 procs for 167 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 = -454.812722258 -455.456627035 -455.456627035 Force two-norm initial, final = 12.6364 0.180296 Force max component initial, final = 11.7243 0.117528 Final line search alpha, max atom move = 2.27658e-07 2.67562e-08 Iterations, force evaluations = 167 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13202 | 0.13202 | 0.13202 | 0.0 | 57.39 Neigh | 0.074395 | 0.074395 | 0.074395 | 0.0 | 32.34 Comm | 0.0096705 | 0.0096705 | 0.0096705 | 0.0 | 4.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01393 | | | 6.05 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: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 152 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -455.63388 -455.63388 -982.11103 -195.59906 -283.18213 -2467.5519 -455.63388 0 200 -455.85787 -455.85787 94.353604 330.1589 -135.17747 88.079382 -455.85787 0 241 -455.86819 -455.86819 51.545794 46.786182 51.67222 56.178981 -455.86819 0 Loop time of 0.0974591 on 1 procs for 74 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 = -455.633877619 -455.868194592 -455.868194592 Force two-norm initial, final = 3.26113 0.122663 Force max component initial, final = 3.03822 0.0692749 Final line search alpha, max atom move = 4.10806e-07 2.84585e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065369 | 0.065369 | 0.065369 | 0.0 | 67.07 Neigh | 0.022124 | 0.022124 | 0.022124 | 0.0 | 22.70 Comm | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006355 | | | 6.52 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -455.67115 -455.67115 1170.4312 -614.60804 1670.6528 2455.249 -455.67115 0 300 -455.71457 -455.71457 -22.778437 26.970024 37.728757 -133.03409 -455.71457 0 370 -455.72135 -455.72135 29.037743 33.464918 30.373126 23.275185 -455.72135 0 Loop time of 0.176628 on 1 procs for 129 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 = -455.671146632 -455.721348856 -455.721348856 Force two-norm initial, final = 3.79233 0.069813 Force max component initial, final = 3.01875 0.0412366 Final line search alpha, max atom move = 2.05882e-06 8.48985e-08 Iterations, force evaluations = 129 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11253 | 0.11253 | 0.11253 | 0.0 | 63.71 Neigh | 0.045544 | 0.045544 | 0.045544 | 0.0 | 25.79 Comm | 0.0067747 | 0.0067747 | 0.0067747 | 0.0 | 3.84 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.08 Other | | 0.01162 | | | 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 = 103 Dangerous builds = 69 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370 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 370 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 371 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 Loop time of 0.0126939 on 1 procs for 1 steps with 116 atoms 126.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.721294864 -455.721294864 -455.721294864 Force two-norm initial, final = 0.074734 0.074734 Force max component initial, final = 0.0419338 0.0419338 Final line search alpha, max atom move = 1.81939e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010644 | 0.010644 | 0.010644 | 0.0 | 83.85 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 5.88 Comm | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.0009274 | | | 7.31 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 : 371 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 371 -455.7213 -455.7213 34.586937 34.979073 32.540144 36.241593 -455.7213 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: 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 WARNING: Using '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 -455.7213 -455.7213 34.586937 34.979073 32.540144 36.241593 -455.7213 0 372 -455.7213 -455.7213 34.586937 34.979073 32.540144 36.241593 -455.7213 0 Loop time of 0.0169551 on 1 procs for 1 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 = -455.721300776 -455.721300776 -455.721300776 Force two-norm initial, final = 0.0799017 0.0799017 Force max component initial, final = 0.0445889 0.0445889 Final line search alpha, max atom move = 1.71105e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014225 | 0.014225 | 0.014225 | 0.0 | 83.90 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 4.18 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001515 | | | 8.93 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 ... Setting up Verlet run ... Unit style : metal Current step : 372 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 372 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 373 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 Loop time of 0.015131 on 1 procs for 1 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 = -455.721290358 -455.721290358 -455.721290358 Force two-norm initial, final = 0.0774567 0.0774567 Force max component initial, final = 0.0425586 0.0425586 Final line search alpha, max atom move = 1.79268e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012364 | 0.012364 | 0.012364 | 0.0 | 81.72 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 7.28 Comm | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001208 | | | 7.98 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: 15624 ave 15624 max 15624 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 : 373 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 373 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 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 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 374 -455.72129 -455.72129 31.904015 34.083521 31.584658 30.043865 -455.72129 0 Loop time of 0.014163 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 = -455.721294864 -455.721294864 -455.721294864 Force two-norm initial, final = 0.074734 0.074734 Force max component initial, final = 0.0419338 0.0419338 Final line search alpha, max atom move = 1.81939e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011895 | 0.011895 | 0.011895 | 0.0 | 83.98 Neigh | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 4.91 Comm | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001142 | | | 8.06 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: 15624 ave 15624 max 15624 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 : 374 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 374 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 375 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 Loop time of 0.013602 on 1 procs for 1 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 = -455.721290787 -455.721290787 -455.721290787 Force two-norm initial, final = 0.0761651 0.0761651 Force max component initial, final = 0.0423122 0.0423122 Final line search alpha, max atom move = 1.80312e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011063 | 0.011063 | 0.011063 | 0.0 | 81.33 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 7.74 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001069 | | | 7.86 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: 15624 ave 15624 max 15624 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 : 375 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 375 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 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 : 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 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 376 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 Loop time of 0.0175018 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.721290358 -455.721290358 -455.721290358 Force two-norm initial, final = 0.0774567 0.0774567 Force max component initial, final = 0.0425586 0.0425586 Final line search alpha, max atom move = 1.79268e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014405 | 0.014405 | 0.014405 | 0.0 | 82.30 Neigh | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 5.93 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.14 Other | | 0.001498 | | | 8.56 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 : 376 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 376 -455.72129 -455.72129 33.967762 34.75963 32.352471 34.791184 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 -455.72129 -455.72129 33.967762 34.75963 32.352471 34.791184 -455.72129 0 377 -455.72129 -455.72129 33.967762 34.75963 32.352471 34.791184 -455.72129 0 Loop time of 0.016155 on 1 procs for 1 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 = -455.721293655 -455.721293655 -455.721293655 Force two-norm initial, final = 0.0786692 0.0786692 Force max component initial, final = 0.0428045 0.0428045 Final line search alpha, max atom move = 1.78238e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013213 | 0.013213 | 0.013213 | 0.0 | 81.79 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 6.29 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001429 | | | 8.85 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: 15624 ave 15624 max 15624 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 : 377 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 377 -455.72129 -455.72129 33.657794 34.670399 32.242824 34.06016 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 -455.72129 -455.72129 33.657794 34.670399 32.242824 34.06016 -455.72129 0 378 -455.72129 -455.72129 33.657794 34.670399 32.242824 34.06016 -455.72129 0 Loop time of 0.0190561 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 = -455.721291533 -455.721291533 -455.721291533 Force two-norm initial, final = 0.0780618 0.0780618 Force max component initial, final = 0.0426559 0.0426559 Final line search alpha, max atom move = 1.78859e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015628 | 0.015628 | 0.015628 | 0.0 | 82.01 Neigh | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 5.52 Comm | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001774 | | | 9.31 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 : 378 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 378 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 379 -455.72129 -455.72129 33.345517 34.591377 32.122321 33.322852 -455.72129 0 Loop time of 0.016639 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 = -455.721290358 -455.721290358 -455.721290358 Force two-norm initial, final = 0.0774567 0.0774567 Force max component initial, final = 0.0425586 0.0425586 Final line search alpha, max atom move = 1.79268e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013592 | 0.013592 | 0.013592 | 0.0 | 81.69 Neigh | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 6.44 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001407 | | | 8.46 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 : 379 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 379 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 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 : 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 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 380 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 Loop time of 0.0137081 on 1 procs for 1 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 = -455.721290116 -455.721290116 -455.721290116 Force two-norm initial, final = 0.0768329 0.0768329 Force max component initial, final = 0.0424537 0.0424537 Final line search alpha, max atom move = 1.79711e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011525 | 0.011525 | 0.011525 | 0.0 | 84.08 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 5.09 Comm | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001081 | | | 7.88 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 ... Setting up Verlet run ... Unit style : metal Current step : 380 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 380 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 381 -455.72129 -455.72129 32.668756 34.39111 31.852898 31.762261 -455.72129 0 Loop time of 0.0180268 on 1 procs for 1 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 = -455.721290787 -455.721290787 -455.721290787 Force two-norm initial, final = 0.0761651 0.0761651 Force max component initial, final = 0.0423122 0.0423122 Final line search alpha, max atom move = 1.80312e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014813 | 0.014813 | 0.014813 | 0.0 | 82.17 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 5.91 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001582 | | | 8.77 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: 15624 ave 15624 max 15624 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 : 381 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 381 -455.72129 -455.72129 32.848327 34.453534 31.921909 32.169539 -455.72129 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -455.72129 -455.72129 32.848327 34.453534 31.921909 32.169539 -455.72129 0 382 -455.72129 -455.72129 32.848327 34.453534 31.921909 32.169539 -455.72129 0 Loop time of 0.0137761 on 1 procs for 1 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 = -455.721290338 -455.721290338 -455.721290338 Force two-norm initial, final = 0.0765056 0.0765056 Force max component initial, final = 0.042389 0.042389 Final line search alpha, max atom move = 1.79985e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011245 | 0.011245 | 0.011245 | 0.0 | 81.62 Neigh | 0.00102 | 0.00102 | 0.00102 | 0.0 | 7.40 Comm | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.11 Other | | 0.001088 | | | 7.90 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 : 382 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 382 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 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 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 383 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 Loop time of 0.01963 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 = -455.721290116 -455.721290116 -455.721290116 Force two-norm initial, final = 0.0768329 0.0768329 Force max component initial, final = 0.0424537 0.0424537 Final line search alpha, max atom move = 1.79711e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016172 | 0.016172 | 0.016172 | 0.0 | 82.38 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 5.53 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001772 | | | 9.03 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 : 383 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 383 -455.72129 -455.72129 33.185551 34.551254 32.057642 32.947758 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 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 -455.72129 -455.72129 33.185551 34.551254 32.057642 32.947758 -455.72129 0 384 -455.72129 -455.72129 33.185551 34.551254 32.057642 32.947758 -455.72129 0 Loop time of 0.0130458 on 1 procs for 1 steps with 116 atoms 122.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.721290122 -455.721290122 -455.721290122 Force two-norm initial, final = 0.0771492 0.0771492 Force max component initial, final = 0.0425093 0.0425093 Final line search alpha, max atom move = 1.79476e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010985 | 0.010985 | 0.010985 | 0.0 | 84.20 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 5.47 Comm | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009398 | | | 7.20 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 : 384 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 384 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 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 : 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 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 385 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 Loop time of 0.012707 on 1 procs for 1 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 = -455.72129009 -455.72129009 -455.72129009 Force two-norm initial, final = 0.0769924 0.0769924 Force max component initial, final = 0.0424826 0.0424826 Final line search alpha, max atom move = 1.79588e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010708 | 0.010708 | 0.010708 | 0.0 | 84.27 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 5.44 Comm | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.0009232 | | | 7.26 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 : 385 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 385 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 386 -455.72129 -455.72129 33.020196 34.506084 31.990474 32.56403 -455.72129 0 Loop time of 0.0126939 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 = -455.721290116 -455.721290116 -455.721290116 Force two-norm initial, final = 0.0768329 0.0768329 Force max component initial, final = 0.0424537 0.0424537 Final line search alpha, max atom move = 1.79711e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010689 | 0.010689 | 0.010689 | 0.0 | 84.21 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 5.40 Comm | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.10 Other | | 0.0009398 | | | 7.40 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: 15624 ave 15624 max 15624 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 : 386 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 386 -455.72129 -455.72129 33.062149 34.518086 32.007368 32.660994 -455.72129 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 -455.72129 -455.72129 33.062149 34.518086 32.007368 32.660994 -455.72129 0 387 -455.72129 -455.72129 33.062149 34.518086 32.007368 32.660994 -455.72129 0 Loop time of 0.012938 on 1 procs for 1 steps with 116 atoms 123.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.721290096 -455.721290096 -455.721290096 Force two-norm initial, final = 0.076913 0.076913 Force max component initial, final = 0.0424685 0.0424685 Final line search alpha, max atom move = 1.79648e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010867 | 0.010867 | 0.010867 | 0.0 | 83.99 Neigh | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 5.37 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009534 | | | 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: 15624 ave 15624 max 15624 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 : 387 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 387 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 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 : 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 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 388 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 Loop time of 0.0126259 on 1 procs for 1 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 = -455.72129009 -455.72129009 -455.72129009 Force two-norm initial, final = 0.0769924 0.0769924 Force max component initial, final = 0.0424826 0.0424826 Final line search alpha, max atom move = 1.79588e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0106 | 0.0106 | 0.0106 | 0.0 | 83.96 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 5.47 Comm | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.0009577 | | | 7.59 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: 15624 ave 15624 max 15624 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 : 388 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 388 -455.72129 -455.72129 33.144828 34.540674 32.040952 32.852858 -455.72129 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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: 15624 ave 15624 max 15624 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 : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -455.72129 -455.72129 33.144828 34.540674 32.040952 32.852858 -455.72129 0 389 -455.72129 -455.72129 33.144828 34.540674 32.040952 32.852858 -455.72129 0 Loop time of 0.0134201 on 1 procs for 1 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 = -455.721290099 -455.721290099 -455.721290099 Force two-norm initial, final = 0.0770712 0.0770712 Force max component initial, final = 0.0424962 0.0424962 Final line search alpha, max atom move = 1.79531e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011335 | 0.011335 | 0.011335 | 0.0 | 84.47 Neigh | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 5.22 Comm | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.13 Other | | 0.001006 | | | 7.50 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 : 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 -455.72129 -455.72129 33.124313 34.535207 32.032582 32.805151 -455.72129 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 -455.72129 -455.72129 33.124313 34.535207 32.032582 32.805151 -455.72129 0 390 -455.72129 -455.72129 33.124313 34.535207 32.032582 32.805151 -455.72129 0 Loop time of 0.013746 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 = -455.721290093 -455.721290093 -455.721290093 Force two-norm initial, final = 0.0770319 0.0770319 Force max component initial, final = 0.0424895 0.0424895 Final line search alpha, max atom move = 1.79559e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011614 | 0.011614 | 0.011614 | 0.0 | 84.49 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 5.09 Comm | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001021 | | | 7.43 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 : 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 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 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 : 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 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 391 -455.72129 -455.72129 33.103695 34.529619 32.024194 32.757271 -455.72129 0 Loop time of 0.014174 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 = -455.72129009 -455.72129009 -455.72129009 Force two-norm initial, final = 0.0769924 0.0769924 Force max component initial, final = 0.0424826 0.0424826 Final line search alpha, max atom move = 1.79588e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01191 | 0.01191 | 0.01191 | 0.0 | 84.03 Neigh | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 5.12 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.00112 | | | 7.90 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 Total wall time: 0:00:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (4.99703 2.88503 136.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6627 5.77007 7.06686 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, 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 -454.81272 -454.81272 3372.2474 289.98937 289.98937 9536.7635 -454.81272 0 100 -455.45039 -455.45039 -79.396118 43.760044 -145.39822 -136.55018 -455.45039 0 167 -455.45663 -455.45663 82.870304 95.368328 89.576067 63.666516 -455.45663 0 Loop time of 0.225722 on 1 procs for 167 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 = -454.812722258 -455.456627035 -455.456627035 Force two-norm initial, final = 12.6364 0.180296 Force max component initial, final = 11.7243 0.117528 Final line search alpha, max atom move = 2.27658e-07 2.67562e-08 Iterations, force evaluations = 167 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13101 | 0.13101 | 0.13101 | 0.0 | 58.04 Neigh | 0.071841 | 0.071841 | 0.071841 | 0.0 | 31.83 Comm | 0.0092564 | 0.0092564 | 0.0092564 | 0.0 | 4.10 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0136 | | | 6.03 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: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 152 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -455.63388 -455.63388 -982.11103 -195.59906 -283.18213 -2467.5519 -455.63388 0 200 -455.85787 -455.85787 94.353604 330.1589 -135.17747 88.079382 -455.85787 0 241 -455.86819 -455.86819 51.545794 46.786182 51.67222 56.178981 -455.86819 0 Loop time of 0.0980148 on 1 procs for 74 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 = -455.633877619 -455.868194592 -455.868194592 Force two-norm initial, final = 3.26113 0.122663 Force max component initial, final = 3.03822 0.0692749 Final line search alpha, max atom move = 4.10806e-07 2.84585e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065002 | 0.065002 | 0.065002 | 0.0 | 66.32 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 23.56 Comm | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 3.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006302 | | | 6.43 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -455.85675 -455.85675 410.83695 118.07513 128.31725 986.11847 -455.85675 0 300 -455.86651 -455.86651 -49.619368 -133.83491 -156.05619 141.033 -455.86651 0 334 -455.86834 -455.86834 28.957216 2.4149392 61.244759 23.211951 -455.86834 0 Loop time of 0.124101 on 1 procs for 93 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.856745714 -455.868336815 -455.868336815 Force two-norm initial, final = 1.23893 0.0862524 Force max component initial, final = 1.21244 0.0753376 Final line search alpha, max atom move = 1.33213e-06 1.0036e-07 Iterations, force evaluations = 93 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079653 | 0.079653 | 0.079653 | 0.0 | 64.18 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 25.88 Comm | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.07 Other | | 0.007602 | | | 6.13 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 = 80 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334 -455.68671 -455.68671 964.01993 -623.47803 1577.3411 1938.1967 -455.68671 0 400 -455.71725 -455.71725 -182.17464 -14.305303 -342.43929 -189.77934 -455.71725 0 431 -455.71839 -455.71839 29.238467 41.956116 39.56341 6.1958764 -455.71839 0 Loop time of 0.151008 on 1 procs for 97 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 = -455.686708749 -455.718392061 -455.718392061 Force two-norm initial, final = 3.22728 0.0799757 Force max component initial, final = 2.38353 0.0517022 Final line search alpha, max atom move = 1.23712e-06 6.39618e-08 Iterations, force evaluations = 97 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095448 | 0.095448 | 0.095448 | 0.0 | 63.21 Neigh | 0.039617 | 0.039617 | 0.039617 | 0.0 | 26.24 Comm | 0.005723 | 0.005723 | 0.005723 | 0.0 | 3.79 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.08 Other | | 0.01008 | | | 6.67 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 = 92 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 431 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 431 -455.71829 -455.71829 29.747201 41.659017 40.157403 7.4251827 -455.71829 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431 -455.71829 -455.71829 29.747201 41.659017 40.157403 7.4251827 -455.71829 0 432 -455.71829 -455.71829 29.747201 41.659017 40.157403 7.4251827 -455.71829 0 Loop time of 0.012831 on 1 procs for 1 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 = -455.718291817 -455.718291817 -455.718291817 Force two-norm initial, final = 0.0802904 0.0802904 Force max component initial, final = 0.0512598 0.0512598 Final line search alpha, max atom move = 1.48838e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011424 | 0.011424 | 0.011424 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.00106 | | | 8.26 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 ... Setting up Verlet run ... Unit style : metal Current step : 432 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 432 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 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 : 432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 433 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 Loop time of 0.011982 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 = -455.718251475 -455.718251475 -455.718251475 Force two-norm initial, final = 0.0805211 0.0805211 Force max component initial, final = 0.051146 0.051146 Final line search alpha, max atom move = 1.49169e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010714 | 0.010714 | 0.010714 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.07 Other | | 0.0009334 | | | 7.79 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 ... Setting up Verlet run ... Unit style : metal Current step : 433 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 433 -455.71827 -455.71827 29.872933 41.688894 40.188236 7.7416694 -455.71827 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 : 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 -455.71827 -455.71827 29.872933 41.688894 40.188236 7.7416694 -455.71827 0 434 -455.71827 -455.71827 29.872933 41.688894 40.188236 7.7416694 -455.71827 0 Loop time of 0.0136249 on 1 procs for 1 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 = -455.718271933 -455.718271933 -455.718271933 Force two-norm initial, final = 0.0804312 0.0804312 Force max component initial, final = 0.0512965 0.0512965 Final line search alpha, max atom move = 1.48731e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01216 | 0.01216 | 0.01216 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001096 | | | 8.04 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 434 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 434 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 0 435 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 0 Loop time of 0.016731 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 = -455.718254141 -455.718254141 -455.718254141 Force two-norm initial, final = 0.0805113 0.0805113 Force max component initial, final = 0.0511971 0.0511971 Final line search alpha, max atom move = 1.4902e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014693 | 0.014693 | 0.014693 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001557 | | | 9.31 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 ... Setting up Verlet run ... Unit style : metal Current step : 435 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 435 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 436 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 Loop time of 0.011997 on 1 procs for 1 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 = -455.718251475 -455.718251475 -455.718251475 Force two-norm initial, final = 0.0805211 0.0805211 Force max component initial, final = 0.051146 0.051146 Final line search alpha, max atom move = 1.49169e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010738 | 0.010738 | 0.010738 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.08 Other | | 0.0009336 | | | 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 ... Setting up Verlet run ... Unit style : metal Current step : 436 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 436 -455.71826 -455.71826 29.947432 41.661653 40.337578 7.8430652 -455.71826 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 -455.71826 -455.71826 29.947432 41.661653 40.337578 7.8430652 -455.71826 0 437 -455.71826 -455.71826 29.947432 41.661653 40.337578 7.8430652 -455.71826 0 Loop time of 0.012085 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 = -455.718264143 -455.718264143 -455.718264143 Force two-norm initial, final = 0.0804824 0.0804824 Force max component initial, final = 0.051263 0.051263 Final line search alpha, max atom move = 1.48828e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010796 | 0.010796 | 0.010796 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.07 Other | | 0.0009644 | | | 7.98 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 ... 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 -455.71826 -455.71826 29.958281 41.575952 40.416003 7.882889 -455.71826 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: 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 : 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 -455.71826 -455.71826 29.958281 41.575952 40.416003 7.882889 -455.71826 0 438 -455.71826 -455.71826 29.958281 41.575952 40.416003 7.882889 -455.71826 0 Loop time of 0.0120881 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 = -455.718255897 -455.718255897 -455.718255897 Force two-norm initial, final = 0.0804877 0.0804877 Force max component initial, final = 0.0511575 0.0511575 Final line search alpha, max atom move = 1.49135e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010764 | 0.010764 | 0.010764 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.14 Other | | 0.000947 | | | 7.83 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 ... 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 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 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 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 439 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 Loop time of 0.0119989 on 1 procs for 1 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 = -455.718251475 -455.718251475 -455.718251475 Force two-norm initial, final = 0.0805211 0.0805211 Force max component initial, final = 0.051146 0.051146 Final line search alpha, max atom move = 1.49169e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010737 | 0.010737 | 0.010737 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.08 Other | | 0.0009258 | | | 7.72 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 = 0 Dangerous builds = 0 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 440 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 Loop time of 0.012043 on 1 procs for 1 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 = -455.718250893 -455.718250893 -455.718250893 Force two-norm initial, final = 0.0805159 0.0805159 Force max component initial, final = 0.0511431 0.0511431 Final line search alpha, max atom move = 1.49177e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010779 | 0.010779 | 0.010779 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.10 Other | | 0.0009344 | | | 7.76 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 = 0 Dangerous builds = 0 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 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 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 : 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 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 0 441 -455.71825 -455.71825 29.97231 41.608134 40.375443 7.9333524 -455.71825 0 Loop time of 0.0130229 on 1 procs for 1 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 = -455.718254141 -455.718254141 -455.718254141 Force two-norm initial, final = 0.0805113 0.0805113 Force max component initial, final = 0.0511971 0.0511971 Final line search alpha, max atom move = 1.4902e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011606 | 0.011606 | 0.011606 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.11 Other | | 0.001057 | | | 8.12 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: 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 ... 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 -455.71825 -455.71825 29.972098 41.572999 40.410823 7.9324724 -455.71825 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 -455.71825 -455.71825 29.972098 41.572999 40.410823 7.9324724 -455.71825 0 442 -455.71825 -455.71825 29.972098 41.572999 40.410823 7.9324724 -455.71825 0 Loop time of 0.0130131 on 1 procs for 1 steps with 116 atoms 123.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.718252039 -455.718252039 -455.718252039 Force two-norm initial, final = 0.0805069 0.0805069 Force max component initial, final = 0.0511539 0.0511539 Final line search alpha, max atom move = 1.49146e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011614 | 0.011614 | 0.011614 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.15 Other | | 0.001035 | | | 7.95 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 ... 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 443 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 Loop time of 0.0182061 on 1 procs for 1 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 = -455.718250893 -455.718250893 -455.718250893 Force two-norm initial, final = 0.0805159 0.0805159 Force max component initial, final = 0.0511431 0.0511431 Final line search alpha, max atom move = 1.49177e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015955 | 0.015955 | 0.015955 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001714 | | | 9.42 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: 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 ... 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 444 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 Loop time of 0.012428 on 1 procs for 1 steps with 116 atoms 128.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.718250705 -455.718250705 -455.718250705 Force two-norm initial, final = 0.080522 0.080522 Force max component initial, final = 0.0511416 0.0511416 Final line search alpha, max atom move = 1.49182e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011056 | 0.011056 | 0.011056 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.08 Other | | 0.001032 | | | 8.30 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 ... 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 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 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 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 445 -455.71825 -455.71825 29.985714 41.566544 40.451683 7.9389152 -455.71825 0 Loop time of 0.0119689 on 1 procs for 1 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 = -455.718251475 -455.718251475 -455.718251475 Force two-norm initial, final = 0.0805211 0.0805211 Force max component initial, final = 0.051146 0.051146 Final line search alpha, max atom move = 1.49169e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010717 | 0.010717 | 0.010717 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.09 Other | | 0.0009258 | | | 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: 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 ... 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 -455.71825 -455.71825 29.988758 41.567099 40.452766 7.9464084 -455.71825 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 -455.71825 -455.71825 29.988758 41.567099 40.452766 7.9464084 -455.71825 0 446 -455.71825 -455.71825 29.988758 41.567099 40.452766 7.9464084 -455.71825 0 Loop time of 0.012682 on 1 procs for 1 steps with 116 atoms 126.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.71825097 -455.71825097 -455.71825097 Force two-norm initial, final = 0.0805251 0.0805251 Force max component initial, final = 0.0511467 0.0511467 Final line search alpha, max atom move = 1.49167e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011288 | 0.011288 | 0.011288 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.10 Other | | 0.001045 | | | 8.24 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 ... 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 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 : 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 447 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 Loop time of 0.0148959 on 1 procs for 1 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 = -455.718250705 -455.718250705 -455.718250705 Force two-norm initial, final = 0.080522 0.080522 Force max component initial, final = 0.0511416 0.0511416 Final line search alpha, max atom move = 1.49182e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013158 | 0.013158 | 0.013158 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.14 Other | | 0.001317 | | | 8.84 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 ... 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 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 : 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 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 0 448 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 0 Loop time of 0.012059 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 = -455.718250679 -455.718250679 -455.718250679 Force two-norm initial, final = 0.0805193 0.0805193 Force max component initial, final = 0.0511407 0.0511407 Final line search alpha, max atom move = 1.49184e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010792 | 0.010792 | 0.010792 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.11 Other | | 0.0009258 | | | 7.68 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 ... 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 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 : 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 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 449 -455.71825 -455.71825 29.980876 41.564219 40.435848 7.9425611 -455.71825 0 Loop time of 0.0160301 on 1 procs for 1 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 = -455.718250893 -455.718250893 -455.718250893 Force two-norm initial, final = 0.0805159 0.0805159 Force max component initial, final = 0.0511431 0.0511431 Final line search alpha, max atom move = 1.49177e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014107 | 0.014107 | 0.014107 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001462 | | | 9.12 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: 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 ... 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 -455.71825 -455.71825 29.982513 41.562941 40.440754 7.9438443 -455.71825 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 : 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 -455.71825 -455.71825 29.982513 41.562941 40.440754 7.9438443 -455.71825 0 450 -455.71825 -455.71825 29.982513 41.562941 40.440754 7.9438443 -455.71825 0 Loop time of 0.013608 on 1 procs for 1 steps with 116 atoms 117.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.718250756 -455.718250756 -455.718250756 Force two-norm initial, final = 0.0805177 0.0805177 Force max component initial, final = 0.0511415 0.0511415 Final line search alpha, max atom move = 1.49182e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012007 | 0.012007 | 0.012007 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001218 | | | 8.95 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 ... 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 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 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 : 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 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 0 451 -455.71825 -455.71825 29.983941 41.562279 40.444773 7.944771 -455.71825 0 Loop time of 0.0119691 on 1 procs for 1 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 = -455.718250679 -455.718250679 -455.718250679 Force two-norm initial, final = 0.0805193 0.0805193 Force max component initial, final = 0.0511407 0.0511407 Final line search alpha, max atom move = 1.49184e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01072 | 0.01072 | 0.01072 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.14 Other | | 0.0009212 | | | 7.70 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 ... 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 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 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 : 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 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 0 452 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 0 Loop time of 0.012002 on 1 procs for 1 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 = -455.718250662 -455.718250662 -455.718250662 Force two-norm initial, final = 0.0805208 0.0805208 Force max component initial, final = 0.0511408 0.0511408 Final line search alpha, max atom move = 1.49184e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010711 | 0.010711 | 0.010711 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.16 Other | | 0.0009198 | | | 7.66 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 ... 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 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 : 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 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 453 -455.71825 -455.71825 29.986314 41.563014 40.450145 7.9457824 -455.71825 0 Loop time of 0.0145199 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 = -455.718250705 -455.718250705 -455.718250705 Force two-norm initial, final = 0.080522 0.080522 Force max component initial, final = 0.0511416 0.0511416 Final line search alpha, max atom move = 1.49182e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012891 | 0.012891 | 0.012891 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001213 | | | 8.35 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: 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 ... 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 -455.71825 -455.71825 29.985781 41.562572 40.449135 7.9456347 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 -455.71825 -455.71825 29.985781 41.562572 40.449135 7.9456347 -455.71825 0 454 -455.71825 -455.71825 29.985781 41.562572 40.449135 7.9456347 -455.71825 0 Loop time of 0.013422 on 1 procs for 1 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 = -455.718250676 -455.718250676 -455.718250676 Force two-norm initial, final = 0.0805214 0.0805214 Force max component initial, final = 0.0511411 0.0511411 Final line search alpha, max atom move = 1.49183e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011862 | 0.011862 | 0.011862 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.00118 | | | 8.79 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 ... 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 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 0 455 -455.71825 -455.71825 29.985208 41.562304 40.447903 7.945418 -455.71825 0 Loop time of 0.0147948 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -455.718250662 -455.718250662 -455.718250662 Force two-norm initial, final = 0.0805208 0.0805208 Force max component initial, final = 0.0511408 0.0511408 Final line search alpha, max atom move = 1.49184e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013229 | 0.013229 | 0.013229 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001182 | | | 7.99 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 ... 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 -455.71825 -455.71825 29.984596 41.562209 40.44645 7.9451309 -455.71825 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 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 -455.71825 -455.71825 29.984596 41.562209 40.44645 7.9451309 -455.71825 0 456 -455.71825 -455.71825 29.984596 41.562209 40.44645 7.9451309 -455.71825 0 Loop time of 0.0174041 on 1 procs for 1 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 = -455.718250663 -455.718250663 -455.718250663 Force two-norm initial, final = 0.0805201 0.0805201 Force max component initial, final = 0.0511406 0.0511406 Final line search alpha, max atom move = 1.49185e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015238 | 0.015238 | 0.015238 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001653 | | | 9.50 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: 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 Total wall time: 0:00:01 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 ***********************************************************