LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -66.3512 0) to (66.3472 66.3512 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67281 5.67281 4.04526 Created 1078 atoms 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67281 5.67281 4.04526 Created 1078 atoms 1078 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 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 28 atoms, new total = 2128 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 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) = 5.604 | 5.604 | 5.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7216.0768 0 -7216.0768 -183.8002 435 0 -7241.5132 0 -7241.5132 -4595.0569 Loop time of 8.25256 on 1 procs for 435 steps with 2128 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7216.07675885 -7241.51318412 -7241.51318412 Force two-norm initial, final = 25.8849 1.31761e-07 Force max component initial, final = 6.48983 1.31954e-08 Final line search alpha, max atom move = 1 1.31954e-08 Iterations, force evaluations = 435 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1061 | 8.1061 | 8.1061 | 0.0 | 98.22 Neigh | 0.056703 | 0.056703 | 0.056703 | 0.0 | 0.69 Comm | 0.051759 | 0.051759 | 0.051759 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03803 | | | 0.46 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253092 ave 253092 max 253092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253092 Ave neighs/atom = 118.934 Neighbor list builds = 4 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 : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.058 | 9.058 | 9.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 435 0 -7241.5132 0 -7241.5132 -4595.0569 35616.234 1435 0 -7241.7613 0 -7241.7613 -1018.7873 35455.959 Loop time of 18.3247 on 1 procs for 1000 steps with 2128 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7241.51318412 -7241.76132784 -7241.76132816 Force two-norm initial, final = 129.413 0.075708 Force max component initial, final = 111.372 0.075478 Final line search alpha, max atom move = 1 0.075478 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.634 | 17.634 | 17.634 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5903 | | | 3.22 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252896 ave 252896 max 252896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252896 Ave neighs/atom = 118.842 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 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) = 8.821 | 8.821 | 8.821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7241.7613 0 -7241.7613 -1018.7873 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253308 ave 253308 max 253308 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 = 253308 Ave neighs/atom = 119.036 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) = 8.821 | 8.821 | 8.821 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7241.7613 66.32869 132.70248 4.0281793 -1018.7873 0.24288606 -3060.0011 3.396284 -7241.7613 2.3980331 730.69728 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253308 ave 253308 max 253308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300944 ave 300944 max 300944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300944 Ave neighs/atom = 141.421 Neighbor list builds = 0 Dangerous builds = 0 -7241.76132815655 2128 2.39803306488245 This indicates that LAMMPS ran successfully Total wall time: 0:00:26