LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -59.8016 0) to (59.7975 59.8016 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms 874 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 = 14 28 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 26 atoms, new total = 1722 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 = 14 28 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5757.5707 0 -5757.5707 -2628.4879 287 0 -5771.1902 0 -5771.1902 -5515.891 Loop time of 2.70234 on 1 procs for 287 steps with 1722 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 = -5757.57073148 -5771.19021507 -5771.19021507 Force two-norm initial, final = 10.1265 2.17943e-08 Force max component initial, final = 2.1414 1.87876e-09 Final line search alpha, max atom move = 1 1.87876e-09 Iterations, force evaluations = 287 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6692 | 2.6692 | 2.6692 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01658 | | | 0.61 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10968 ave 10968 max 10968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252209 ave 252209 max 252209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252209 Ave neighs/atom = 146.463 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -5771.1902 0 -5771.1902 -5515.891 28965.484 1287 0 -5771.4935 0 -5771.4935 -732.83296 28788.716 Loop time of 9.71373 on 1 procs for 1000 steps with 1722 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 = -5771.19021507 -5771.49352099 -5771.49352099 Force two-norm initial, final = 137.595 0.00271748 Force max component initial, final = 103.987 0.00183299 Final line search alpha, max atom move = 0.694373 0.00127278 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4027 | 9.4027 | 9.4027 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056009 | 0.056009 | 0.056009 | 0.0 | 0.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.255 | | | 2.63 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003 ave 11003 max 11003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252514 ave 252514 max 252514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252514 Ave neighs/atom = 146.64 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 = 14 28 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5771.4935 0 -5771.4935 -732.83296 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11018 ave 11018 max 11018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252680 ave 252680 max 252680 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 = 252680 Ave neighs/atom = 146.736 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) = 5.655 | 5.655 | 5.655 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5771.4935 59.65991 119.60315 4.0345685 -732.83296 -0.10177677 -2198.347 -0.05006759 -5771.4935 2.5477724 1194.7868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11018 ave 11018 max 11018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252680 ave 252680 max 252680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298868 ave 298868 max 298868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298868 Ave neighs/atom = 173.559 Neighbor list builds = 0 Dangerous builds = 0 -5771.49352098935 1722 2.54777242199346 This indicates that LAMMPS ran successfully Total wall time: 0:00:12