LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -80.3004 0) to (80.2963 80.3004 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70634 5.70634 4.04527 Created 1577 atoms 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70634 5.70634 4.04527 Created 1577 atoms 1577 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 = 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 35 atoms, new total = 3119 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 = 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) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10598.44 0 -10598.44 -1562.4069 580 0 -10621.746 0 -10621.746 -5249.2353 Loop time of 14.8807 on 1 procs for 580 steps with 3119 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 = -10598.4400311 -10621.7462365 -10621.7462365 Force two-norm initial, final = 16.7098 3.64265e-06 Force max component initial, final = 4.65065 7.28131e-07 Final line search alpha, max atom move = 1 7.28131e-07 Iterations, force evaluations = 580 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.563 | 14.563 | 14.563 | 0.0 | 97.87 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.89 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07066 | | | 0.47 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22697 ave 22697 max 22697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559276 ave 559276 max 559276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559276 Ave neighs/atom = 179.313 Neighbor list builds = 9 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 : 580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 580 0 -10621.746 0 -10621.746 -5249.2353 52166.392 1580 0 -10622.135 0 -10622.135 -1488.5086 51917.477 Loop time of 27.2 on 1 procs for 1000 steps with 3119 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10621.7462365 -10622.1353104 -10622.1353104 Force two-norm initial, final = 198.698 0.00405376 Force max component initial, final = 167.776 0.00241901 Final line search alpha, max atom move = 1 0.00241901 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.329 | 26.329 | 26.329 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17233 | 0.17233 | 0.17233 | 0.0 | 0.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6988 | | | 2.57 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22699 ave 22699 max 22699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559916 ave 559916 max 559916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559916 Ave neighs/atom = 179.518 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 = 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) = 10.37 | 10.37 | 10.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10622.135 0 -10622.135 -1488.5086 Loop time of 0 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22711 ave 22711 max 22711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567060 ave 567060 max 567060 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 = 567060 Ave neighs/atom = 181.808 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) = 10.37 | 10.37 | 10.37 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10622.135 80.251008 160.60074 4.0282418 -1488.5086 -0.074608799 -4465.3878 -0.063393835 -10622.135 2.4554637 618.42777 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22711 ave 22711 max 22711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567060 ave 567060 max 567060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664928 ave 664928 max 664928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664928 Ave neighs/atom = 213.186 Neighbor list builds = 0 Dangerous builds = 0 -10622.1353104129 3119 2.45546373611814 This indicates that LAMMPS ran successfully Total wall time: 0:00:42