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 = 5.50719 5.50719 4.05 Created 426 atoms 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50719 5.50719 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 20 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 20 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) = 4.902 | 4.902 | 4.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2779.3445 0 -2779.3445 -2606.2579 246 0 -2790.5422 0 -2790.5422 -6497.2543 Loop time of 1.37149 on 1 procs for 246 steps with 834 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2779.34453824 -2790.54220252 -2790.54220252 Force two-norm initial, final = 10.2173 1.67422e-05 Force max component initial, final = 2.1542 2.11733e-06 Final line search alpha, max atom move = 1 2.11733e-06 Iterations, force evaluations = 246 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3498 | 1.3498 | 1.3498 | 0.0 | 98.42 Neigh | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.18 Comm | 0.010585 | 0.010585 | 0.010585 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008631 | | | 0.63 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122223 ave 122223 max 122223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122223 Ave neighs/atom = 146.55 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.902 | 4.902 | 4.902 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -2790.5422 0 -2790.5422 -6497.2543 14084.553 1210 0 -2790.7515 0 -2790.7515 -957.38639 13984.948 Loop time of 5.60323 on 1 procs for 964 steps with 834 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2790.54220252 -2790.75150458 -2790.75150458 Force two-norm initial, final = 77.8358 9.09614e-05 Force max component initial, final = 62.7886 8.89594e-05 Final line search alpha, max atom move = 1 8.89594e-05 Iterations, force evaluations = 964 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3975 | 5.3975 | 5.3975 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1679 | | | 3.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122178 ave 122178 max 122178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122178 Ave neighs/atom = 146.496 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 20 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2790.7515 0 -2790.7515 -957.38639 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: 6311 ave 6311 max 6311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 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 = 122359 Ave neighs/atom = 146.713 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) = 5.04 | 5.04 | 5.04 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2790.7515 41.625653 83.402701 4.0282803 -957.38639 -0.010174068 -2872.1503 0.0013200861 -2790.7515 2.5311587 795.2387 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: 6311 ave 6311 max 6311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143512 ave 143512 max 143512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143512 Ave neighs/atom = 172.077 Neighbor list builds = 0 Dangerous builds = 0 -2790.7515045761 834 2.53115866055577 This indicates that LAMMPS ran successfully Total wall time: 0:00:07