LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -41.7014 0) to (41.6973 41.7014 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5072 5.5072 4.05 Created 426 atoms 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5072 5.5072 4.05 Created 426 atoms 426 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 = 11 21 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 18 atoms, new total = 834 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 = 11 21 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) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2774.5098 0 -2774.5098 -1268.5919 192 0 -2790.027 0 -2790.027 -7110.5009 Loop time of 0.792183 on 1 procs for 192 steps with 834 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2774.50981113 -2790.02702084 -2790.02702084 Force two-norm initial, final = 14.454 9.8274e-06 Force max component initial, final = 2.90281 1.82203e-06 Final line search alpha, max atom move = 1 1.82203e-06 Iterations, force evaluations = 192 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77616 | 0.77616 | 0.77616 | 0.0 | 97.98 Neigh | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.28 Comm | 0.0075901 | 0.0075901 | 0.0075901 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006254 | | | 0.79 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98121 ave 98121 max 98121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98121 Ave neighs/atom = 117.651 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 : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.897 | 4.897 | 4.897 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -2790.027 0 -2790.027 -7110.5009 14084.603 1192 0 -2790.2937 0 -2790.2937 -645.81312 13967.717 Loop time of 4.35857 on 1 procs for 1000 steps with 834 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 = -2790.02702084 -2790.29367922 -2790.29367922 Force two-norm initial, final = 90.283 0.000499997 Force max component initial, final = 64.7814 0.000268562 Final line search alpha, max atom move = 1 0.000268562 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1562 | 4.1562 | 4.1562 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036963 | 0.036963 | 0.036963 | 0.0 | 0.85 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1654 | | | 3.79 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98203 ave 98203 max 98203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98203 Ave neighs/atom = 117.749 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 = 11 21 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2790.2937 0 -2790.2937 -645.81312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98280 ave 98280 max 98280 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 = 98280 Ave neighs/atom = 117.842 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) = 5.035 | 5.035 | 5.035 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2790.2937 41.537765 83.4028 4.0318249 -645.81312 0.013207664 -1937.4832 0.030667276 -2790.2937 2.5827099 784.50734 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98280 ave 98280 max 98280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115736 ave 115736 max 115736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115736 Ave neighs/atom = 138.772 Neighbor list builds = 0 Dangerous builds = 0 -2790.29367921571 834 2.58270985556758 This indicates that LAMMPS ran successfully Total wall time: 0:00:05