LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -80.3943 0) to (80.3902 80.3943 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1577 atoms 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71301 5.71301 4.05 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 19 37 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 19 37 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10442.174 0 -10442.174 -2418.0785 467 0 -10465.073 0 -10465.073 -6105.1484 Loop time of 14.8348 on 1 procs for 467 steps with 3119 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10442.1744155 -10465.0728525 -10465.0728525 Force two-norm initial, final = 9.84474 8.67541e-08 Force max component initial, final = 1.8517 7.65694e-09 Final line search alpha, max atom move = 1 7.65694e-09 Iterations, force evaluations = 467 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.624 | 14.624 | 14.624 | 0.0 | 98.58 Neigh | 0.06223 | 0.06223 | 0.06223 | 0.0 | 0.42 Comm | 0.096375 | 0.096375 | 0.096375 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05225 | | | 0.35 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17928 ave 17928 max 17928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456366 ave 456366 max 456366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456366 Ave neighs/atom = 146.318 Neighbor list builds = 5 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 : 467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 467 0 -10465.073 0 -10465.073 -6105.1484 52349.57 1467 0 -10465.495 0 -10465.495 -1899.6588 52067.091 Loop time of 36.7925 on 1 procs for 1000 steps with 3119 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10465.0728525 -10465.4953179 -10465.495318 Force two-norm initial, final = 219.428 0.0332403 Force max component initial, final = 160.089 0.0231805 Final line search alpha, max atom move = 0.0885782 0.00205329 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.683 | 35.683 | 35.683 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8892 | | | 2.42 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17950 ave 17950 max 17950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456473 ave 456473 max 456473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456473 Ave neighs/atom = 146.352 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 = 19 37 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) = 9.937 | 9.937 | 9.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10465.495 0 -10465.495 -1899.6588 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: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 457057 ave 457057 max 457057 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 = 457057 Ave neighs/atom = 146.54 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) = 9.937 | 9.937 | 9.937 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10465.495 80.200592 160.7885 4.0376693 -1899.6588 -0.3202771 -5697.9449 -0.71112421 -10465.495 2.5418929 461.6646 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17954 ave 17954 max 17954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 457057 ave 457057 max 457057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542882 ave 542882 max 542882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542882 Ave neighs/atom = 174.056 Neighbor list builds = 0 Dangerous builds = 0 -10465.49531801 3119 2.54189287983896 This indicates that LAMMPS ran successfully Total wall time: 0:00:52