LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -71.2108 0) to (71.2068 71.2108 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68744 5.68744 4.02485 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68744 5.68744 4.02485 Created 1254 atoms 1254 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 18 35 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 32 atoms, new total = 2476 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 18 35 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) = 9.518 | 9.518 | 9.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6511.455 0 -6511.455 -1742.0287 386 0 -6543.1418 0 -6543.1418 -7235.9929 Loop time of 4.17039 on 1 procs for 386 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6511.45499997 -6543.14183877 -6543.14183877 Force two-norm initial, final = 17.083 1.76479e-06 Force max component initial, final = 2.84813 4.90383e-07 Final line search alpha, max atom move = 1 4.90383e-07 Iterations, force evaluations = 386 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0773 | 4.0773 | 4.0773 | 0.0 | 97.77 Neigh | 0.024125 | 0.024125 | 0.024125 | 0.0 | 0.58 Comm | 0.032537 | 0.032537 | 0.032537 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03648 | | | 0.87 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14579 ave 14579 max 14579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291843 ave 291843 max 291843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291843 Ave neighs/atom = 117.869 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.518 | 9.518 | 9.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -6543.1418 0 -6543.1418 -7235.9929 40817.508 1386 0 -6543.644 0 -6543.644 -2088.4619 40548.918 Loop time of 12.0228 on 1 procs for 1000 steps with 2476 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 = -6543.14183877 -6543.64401324 -6543.64401336 Force two-norm initial, final = 208.545 0.0601096 Force max component initial, final = 160.061 0.0460413 Final line search alpha, max atom move = 0.0474496 0.00218464 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.585 | 11.585 | 11.585 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088625 | 0.088625 | 0.088625 | 0.0 | 0.74 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3489 | | | 2.90 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14589 ave 14589 max 14589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291859 ave 291859 max 291859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291859 Ave neighs/atom = 117.875 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 17 35 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) = 9.03 | 9.03 | 9.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6543.644 0 -6543.644 -2088.4619 Loop time of 0 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14589 ave 14589 max 14589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291923 ave 291923 max 291923 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 = 291923 Ave neighs/atom = 117.901 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) = 9.03 | 9.03 | 9.03 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6543.644 71.053617 142.42162 4.0069799 -2088.4619 0.48342599 -6267.6802 1.8111165 -6543.644 2.5823032 191.40994 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14589 ave 14589 max 14589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291923 ave 291923 max 291923 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347200 ave 347200 max 347200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347200 Ave neighs/atom = 140.226 Neighbor list builds = 0 Dangerous builds = 0 -6543.64401336418 2476 2.58230324309147 This indicates that LAMMPS ran successfully Total wall time: 0:00:16