LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -71.6517 0) to (71.6476 71.6517 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72265 5.72265 4.04976 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72265 5.72265 4.04976 Created 1254 atoms 1254 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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 = 2476 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 9.902 | 9.902 | 9.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8179.8227 0 -8179.8227 -74.932136 159 0 -8209.0543 0 -8209.0543 -7448.1864 Loop time of 2.40965 on 1 procs for 159 steps with 2476 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8179.82272316 -8209.0543491 -8209.0543491 Force two-norm initial, final = 21.2088 0.0259107 Force max component initial, final = 3.70984 0.00363841 Final line search alpha, max atom move = 1.52588e-05 5.55177e-08 Iterations, force evaluations = 159 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3233 | 2.3233 | 2.3233 | 0.0 | 96.42 Neigh | 0.055696 | 0.055696 | 0.055696 | 0.0 | 2.31 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01485 | | | 0.62 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 355054 ave 355054 max 355054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355054 Ave neighs/atom = 143.398 Neighbor list builds = 7 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.904 | 9.904 | 9.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159 0 -8209.0543 0 -8209.0543 -7448.1864 41580.325 188 0 -8209.7211 0 -8209.7211 -1760.4272 41265.354 Loop time of 0.669985 on 1 procs for 29 steps with 2476 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8209.0543491 -8209.72111631 -8209.72111631 Force two-norm initial, final = 217 0.67258 Force max component initial, final = 172.837 0.595347 Final line search alpha, max atom move = 1.69354e-08 1.00824e-08 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64918 | 0.64918 | 0.64918 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0169 | | | 2.52 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 355942 ave 355942 max 355942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355942 Ave neighs/atom = 143.757 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 9.415 | 9.415 | 9.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8209.7211 0 -8209.7211 -1760.4272 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356990 ave 356990 max 356990 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 = 356990 Ave neighs/atom = 144.18 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) = 9.415 | 9.415 | 9.415 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8209.7211 71.682386 143.30336 4.0171379 -1760.4272 11.47423 -5315.6848 22.928834 -8209.7211 2.612621 183.32456 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356990 ave 356990 max 356990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422072 ave 422072 max 422072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422072 Ave neighs/atom = 170.465 Neighbor list builds = 0 Dangerous builds = 0 -8209.72111631094 2476 2.61262102371029 This indicates that LAMMPS ran successfully Total wall time: 0:00:03