LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -64.0643 0) to (64.0603 64.0643 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6373 5.6373 4.05153 Created 1002 atoms 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6373 5.6373 4.05153 Created 1002 atoms 1002 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 33 2 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 24 atoms, new total = 1980 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 33 2 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6572.6595 0 -6572.6595 9373.7375 289 0 -6632.1926 0 -6632.1926 -2112.6255 Loop time of 2.74552 on 1 procs for 289 steps with 1980 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 = -6572.65953035 -6632.19257554 -6632.19257554 Force two-norm initial, final = 89.1211 3.90805e-05 Force max component initial, final = 22.7535 6.38235e-06 Final line search alpha, max atom move = 1 6.38235e-06 Iterations, force evaluations = 289 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6997 | 2.6997 | 2.6997 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02148 | | | 0.78 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11900 ave 11900 max 11900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221871 ave 221871 max 221871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221871 Ave neighs/atom = 112.056 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -6632.1926 0 -6632.1926 -2112.6255 33254.734 1289 0 -6632.2223 0 -6632.2223 -663.52312 33205.281 Loop time of 9.94361 on 1 procs for 1000 steps with 1980 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 = -6632.19257554 -6632.22225868 -6632.22225869 Force two-norm initial, final = 49.0221 0.0111517 Force max component initial, final = 41.1338 0.0104838 Final line search alpha, max atom move = 0.249905 0.00261994 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5283 | 9.5283 | 9.5283 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3413 | | | 3.43 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11870 ave 11870 max 11870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222654 ave 222654 max 222654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222654 Ave neighs/atom = 112.452 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 33 2 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6632.2223 0 -6632.2223 -663.52312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11870 ave 11870 max 11870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222662 ave 222662 max 222662 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 = 222662 Ave neighs/atom = 112.456 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) = 5.687 | 5.687 | 5.687 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6632.2223 64.051832 128.12862 4.0460335 -663.52312 -0.50578208 -1990.0943 0.030681154 -6632.2223 2.5673617 891.76019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11870 ave 11870 max 11870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262836 ave 262836 max 262836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262836 Ave neighs/atom = 132.745 Neighbor list builds = 0 Dangerous builds = 0 -6632.22225869375 1980 2.56736166104453 This indicates that LAMMPS ran successfully Total wall time: 0:00:12