LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -57.7521 0) to (57.7481 57.7521 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78887 4.78887 4.0333 Created 822 atoms 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78887 4.78887 4.0333 Created 822 atoms 822 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 24 atoms, new total = 1620 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 1 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 Per MPI rank memory allocation (min/avg/max) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5423.3327 0 -5423.3327 485.13809 330 0 -5442.3407 0 -5442.3407 -4200.7985 Loop time of 4.20843 on 1 procs for 330 steps with 1620 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5423.33267989 -5442.34068875 -5442.34068875 Force two-norm initial, final = 23.6051 1.77029e-05 Force max component initial, final = 5.08409 4.76451e-06 Final line search alpha, max atom move = 1 4.76451e-06 Iterations, force evaluations = 330 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1407 | 4.1407 | 4.1407 | 0.0 | 98.39 Neigh | 0.0090768 | 0.0090768 | 0.0090768 | 0.0 | 0.22 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02092 | | | 0.50 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192338 ave 192338 max 192338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192338 Ave neighs/atom = 118.727 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330 0 -5442.3407 0 -5442.3407 -4200.7985 26902.731 1330 0 -5442.5066 0 -5442.5066 -535.86907 26775.918 Loop time of 12.1197 on 1 procs for 1000 steps with 1620 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5442.34068875 -5442.50660642 -5442.50660643 Force two-norm initial, final = 98.1936 0.0201088 Force max component initial, final = 73.0423 0.0200175 Final line search alpha, max atom move = 0.0852606 0.0017067 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3783 | | | 3.12 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192171 ave 192171 max 192171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192171 Ave neighs/atom = 118.624 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5442.5066 0 -5442.5066 -535.86907 Loop time of 0 on 1 procs for 0 steps with 1620 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192854 ave 192854 max 192854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192854 Ave neighs/atom = 119.046 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.248 | 5.248 | 5.248 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5442.5066 57.63551 115.50426 4.0221313 -535.86907 -0.022426921 -1608.7792 1.1944591 -5442.5066 2.533524 1088.8531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192854 ave 192854 max 192854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228644 ave 228644 max 228644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228644 Ave neighs/atom = 141.138 Neighbor list builds = 0 Dangerous builds = 0 -5442.50660643036 1620 2.53352402297145 This indicates that LAMMPS ran successfully Total wall time: 0:00:16