LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -62.877 0) to (62.8729 62.877 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95679 4.95679 4.05 Created 965 atoms 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95679 4.95679 4.05 Created 965 atoms 965 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 33 2 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 26 atoms, new total = 1904 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 33 2 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) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6374.7018 0 -6374.7018 -1329.0991 282 0 -6388.3612 0 -6388.3612 -3375.8599 Loop time of 2.31767 on 1 procs for 282 steps with 1904 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6374.70182255 -6388.36116948 -6388.36116948 Force two-norm initial, final = 15.5649 1.66919e-06 Force max component initial, final = 3.35408 2.92267e-07 Final line search alpha, max atom move = 1 2.92267e-07 Iterations, force evaluations = 282 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2687 | 2.2687 | 2.2687 | 0.0 | 97.89 Neigh | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 0.26 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02018 | | | 0.87 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11341 ave 11341 max 11341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208966 ave 208966 max 208966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208966 Ave neighs/atom = 109.751 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -6388.3612 0 -6388.3612 -3375.8599 32021.384 1282 0 -6388.4625 0 -6388.4625 -722.47023 31912.536 Loop time of 10.1588 on 1 procs for 1000 steps with 1904 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6388.36116948 -6388.46251172 -6388.46251194 Force two-norm initial, final = 83.786 0.0546763 Force max component initial, final = 62.0933 0.0415047 Final line search alpha, max atom move = 0.0448159 0.00186007 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6362 | 9.6362 | 9.6362 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08277 | 0.08277 | 0.08277 | 0.0 | 0.81 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4398 | | | 4.33 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209685 ave 209685 max 209685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209685 Ave neighs/atom = 110.129 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 33 2 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6388.4625 0 -6388.4625 -722.47023 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11340 ave 11340 max 11340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210010 ave 210010 max 210010 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 = 210010 Ave neighs/atom = 110.299 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) = 5.666 | 5.666 | 5.666 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6388.4625 62.748811 125.75392 4.0442155 -722.47023 0.37674099 -2169.8682 2.0807767 -6388.4625 2.5607988 1176.5903 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11340 ave 11340 max 11340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210010 ave 210010 max 210010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248118 ave 248118 max 248118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248118 Ave neighs/atom = 130.314 Neighbor list builds = 0 Dangerous builds = 0 -6388.46251193809 1904 2.56079875275594 This indicates that LAMMPS ran successfully Total wall time: 0:00:12