LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -52.7479 0) to (52.7439 52.7479 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58465 5.58465 4.04527 Created 681 atoms 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58465 5.58465 4.04527 Created 681 atoms 681 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 23 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 22 atoms, new total = 1340 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 23 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4541.7679 0 -4541.7679 -1467.474 186 0 -4555.5146 0 -4555.5146 -6095.0165 Loop time of 2.16247 on 1 procs for 186 steps with 1340 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4541.76785729 -4555.51460127 -4555.51460127 Force two-norm initial, final = 17.2981 1.84543e-05 Force max component initial, final = 3.80298 2.78737e-06 Final line search alpha, max atom move = 1 2.78737e-06 Iterations, force evaluations = 186 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1298 | 2.1298 | 2.1298 | 0.0 | 98.49 Neigh | 0.0049529 | 0.0049529 | 0.0049529 | 0.0 | 0.23 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01027 | | | 0.47 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11530 ave 11530 max 11530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242440 ave 242440 max 242440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242440 Ave neighs/atom = 180.925 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -4555.5146 0 -4555.5146 -6095.0165 22508.934 1186 0 -4555.7894 0 -4555.7894 -1216.1137 22370.946 Loop time of 11.8638 on 1 procs for 1000 steps with 1340 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4555.51460127 -4555.78938343 -4555.78938346 Force two-norm initial, final = 110.891 0.0160134 Force max component initial, final = 92.7518 0.00975497 Final line search alpha, max atom move = 0.530593 0.00517592 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081391 | 0.081391 | 0.081391 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3364 | | | 2.84 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11530 ave 11530 max 11530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240444 ave 240444 max 240444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240444 Ave neighs/atom = 179.436 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 23 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) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4555.7894 0 -4555.7894 -1216.1137 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11530 ave 11530 max 11530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246654 ave 246654 max 246654 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 = 246654 Ave neighs/atom = 184.07 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) = 5.583 | 5.583 | 5.583 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4555.7894 52.695463 105.49584 4.0241651 -1216.1137 -0.69799656 -3647.052 -0.59126645 -4555.7894 2.4127814 831.80304 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11530 ave 11530 max 11530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246654 ave 246654 max 246654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286836 ave 286836 max 286836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286836 Ave neighs/atom = 214.057 Neighbor list builds = 0 Dangerous builds = 0 -4555.78938345648 1340 2.41278140542496 This indicates that LAMMPS ran successfully Total wall time: 0:00:14