LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -65.3113 0) to (32.6536 65.3113 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52599 5.52599 4.05018 Created 521 atoms 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52599 5.52599 4.05018 Created 521 atoms 521 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 32 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 11 atoms, new total = 1031 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 32 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3677.3508 0 -3677.3508 -135.06975 84 0 -3685.658 0 -3685.658 -1612.2174 Loop time of 1.16392 on 1 procs for 84 steps with 1031 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3677.35078739 -3685.65796159 -3685.65796159 Force two-norm initial, final = 11.1789 0.00850025 Force max component initial, final = 2.73104 0.00276171 Final line search alpha, max atom move = 0.00012207 3.37123e-07 Iterations, force evaluations = 84 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017286 | 0.017286 | 0.017286 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003834 | | | 0.33 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122299 ave 122299 max 122299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122299 Ave neighs/atom = 118.622 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -3685.658 0 -3685.658 -1612.2174 17275.215 88 0 -3685.695 0 -3685.695 316.40919 17231.558 Loop time of 0.267321 on 1 procs for 4 steps with 1031 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3685.65796159 -3685.69499598 -3685.69499598 Force two-norm initial, final = 33.0628 0.0393009 Force max component initial, final = 27.0266 0.0131066 Final line search alpha, max atom move = 4.65682e-06 6.10352e-08 Iterations, force evaluations = 4 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24902 | 0.24902 | 0.24902 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01732 | | | 6.48 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122462 ave 122462 max 122462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122462 Ave neighs/atom = 118.78 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 32 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3685.695 0 -3685.695 316.40919 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122491 ave 122491 max 122491 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 = 122491 Ave neighs/atom = 118.808 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) = 5.111 | 5.111 | 5.111 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3685.695 32.639656 130.6225 4.0416712 316.40919 1.218123 948.12223 -0.11279049 -3685.695 2.520183 523.62685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122491 ave 122491 max 122491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144014 ave 144014 max 144014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144014 Ave neighs/atom = 139.684 Neighbor list builds = 0 Dangerous builds = 0 -3685.6949959801 1031 2.52018295613533 This indicates that LAMMPS ran successfully Total wall time: 0:00:01