LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -68.9731 0) to (68.969 68.9731 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms 1162 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 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 32 atoms, new total = 2292 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7663.9239 0 -7663.9239 -1800.4721 246 0 -7684.5037 0 -7684.5037 -6877.4308 Loop time of 2.72103 on 1 procs for 246 steps with 2292 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7663.92393921 -7684.50368269 -7684.50368269 Force two-norm initial, final = 13.0281 3.12486e-05 Force max component initial, final = 2.31555 6.293e-06 Final line search alpha, max atom move = 1 6.293e-06 Iterations, force evaluations = 246 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6714 | 2.6714 | 2.6714 | 0.0 | 98.17 Neigh | 0.005789 | 0.005789 | 0.005789 | 0.0 | 0.21 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0197 | | | 0.72 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13573 ave 13573 max 13573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268689 ave 268689 max 268689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268689 Ave neighs/atom = 117.229 Neighbor list builds = 1 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -7684.5037 0 -7684.5037 -6877.4308 38531.735 1246 0 -7684.9784 0 -7684.9784 -1672.3524 38274.885 Loop time of 11.4503 on 1 procs for 1000 steps with 2292 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7684.50368269 -7684.97841462 -7684.97841463 Force two-norm initial, final = 200.483 0.00660517 Force max component initial, final = 142.165 0.00535445 Final line search alpha, max atom move = 0.203154 0.00108778 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086167 | 0.086167 | 0.086167 | 0.0 | 0.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3925 | | | 3.43 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268726 ave 268726 max 268726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268726 Ave neighs/atom = 117.245 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7684.9784 0 -7684.9784 -1672.3524 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268846 ave 268846 max 268846 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 = 268846 Ave neighs/atom = 117.298 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) = 5.775 | 5.775 | 5.775 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7684.9784 68.751299 137.94613 4.0357426 -1672.3524 -0.22342852 -5016.8695 0.035771008 -7684.9784 2.515984 704.83263 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268846 ave 268846 max 268846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319552 ave 319552 max 319552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319552 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 -7684.97841462915 2292 2.51598401462096 This indicates that LAMMPS ran successfully Total wall time: 0:00:14