LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -56.414 0) to (56.41 56.414 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23391 5.23391 4.05 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23391 5.23391 4.05 Created 778 atoms 778 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 = 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 26 atoms, new total = 1530 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 = 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5105.5363 0 -5105.5363 -1588.031 379 0 -5123.3548 0 -5123.3548 -6572.941 Loop time of 2.63291 on 1 procs for 379 steps with 1530 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 = -5105.53628533 -5123.35484884 -5123.35484884 Force two-norm initial, final = 15.2149 6.67234e-08 Force max component initial, final = 3.02742 1.40043e-08 Final line search alpha, max atom move = 1 1.40043e-08 Iterations, force evaluations = 379 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5812 | 2.5812 | 2.5812 | 0.0 | 98.04 Neigh | 0.0078728 | 0.0078728 | 0.0078728 | 0.0 | 0.30 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02047 | | | 0.78 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9790 ave 9790 max 9790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179361 ave 179361 max 179361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179361 Ave neighs/atom = 117.229 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 : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press Volume 379 0 -5123.3548 0 -5123.3548 -6572.941 25776.739 1379 0 -5123.6958 0 -5123.6958 -1164.4559 25597.42 Loop time of 7.72343 on 1 procs for 1000 steps with 1530 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5123.35484884 -5123.69576836 -5123.69576845 Force two-norm initial, final = 137.754 0.0471298 Force max component initial, final = 99.5173 0.0422127 Final line search alpha, max atom move = 0.167023 0.00705048 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3962 | 7.3962 | 7.3962 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05773 | 0.05773 | 0.05773 | 0.0 | 0.75 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2695 | | | 3.49 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9800 ave 9800 max 9800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179408 ave 179408 max 179408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179408 Ave neighs/atom = 117.26 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 = 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) = 5.225 | 5.225 | 5.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5123.6958 0 -5123.6958 -1164.4559 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179458 ave 179458 max 179458 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 = 179458 Ave neighs/atom = 117.293 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) = 5.225 | 5.225 | 5.225 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5123.6958 56.23019 112.82804 4.0346846 -1164.4559 2.6337311 -3497.0347 1.0331214 -5123.6958 2.5622769 1106.331 Loop time of 0 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179458 ave 179458 max 179458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212708 ave 212708 max 212708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212708 Ave neighs/atom = 139.025 Neighbor list builds = 0 Dangerous builds = 0 -5123.69576845233 1530 2.56227693168793 This indicates that LAMMPS ran successfully Total wall time: 0:00:10