LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -40.706 0) to (40.702 40.706 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43289 4.43289 4.05 Created 406 atoms 406 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43289 4.43289 4.05 Created 406 atoms 406 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 19 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 16 atoms, new total = 796 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 19 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) = 4.891 | 4.891 | 4.891 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2658.4308 0 -2658.4308 -1628.1618 265 0 -2665.6107 0 -2665.6107 -5966.2189 Loop time of 1.43197 on 1 procs for 265 steps with 796 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 = -2658.43083588 -2665.61071324 -2665.61071324 Force two-norm initial, final = 8.46157 4.4307e-06 Force max component initial, final = 2.26231 4.35473e-07 Final line search alpha, max atom move = 1 4.35473e-07 Iterations, force evaluations = 265 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4126 | 1.4126 | 1.4126 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011025 | 0.011025 | 0.011025 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008322 | | | 0.58 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117151 ave 117151 max 117151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117151 Ave neighs/atom = 147.175 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.892 | 4.892 | 4.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -2665.6107 0 -2665.6107 -5966.2189 13420.22 1265 0 -2665.7377 0 -2665.7377 -1466.1299 13342.328 Loop time of 5.57281 on 1 procs for 1000 steps with 796 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2665.61071324 -2665.7377411 -2665.73774124 Force two-norm initial, final = 60.2367 0.0299673 Force max component initial, final = 46.2295 0.0266493 Final line search alpha, max atom move = 0.135188 0.00360266 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.37 | 5.37 | 5.37 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.69 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1644 | | | 2.95 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116713 ave 116713 max 116713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116713 Ave neighs/atom = 146.624 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 19 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) = 5.03 | 5.03 | 5.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2665.7377 0 -2665.7377 -1466.1299 Loop time of 0 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116905 ave 116905 max 116905 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 = 116905 Ave neighs/atom = 146.866 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) = 5.03 | 5.03 | 5.03 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2665.7377 40.620905 81.412092 4.0345314 -1466.1299 0.19816046 -4401.7759 3.1878861 -2665.7377 2.5111686 431.07971 Loop time of 0 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116905 ave 116905 max 116905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 172.161 Neighbor list builds = 0 Dangerous builds = 0 -2665.73774123847 796 2.51116862095654 This indicates that LAMMPS ran successfully Total wall time: 0:00:07