LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -67.0435 0) to (67.0394 67.0435 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms 1098 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 = 16 31 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 = 2168 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 = 16 31 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) = 5.998 | 5.998 | 5.998 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7251.8906 0 -7251.8906 -2179.1217 255 0 -7266.8977 0 -7266.8977 -4334.2005 Loop time of 2.98503 on 1 procs for 255 steps with 2168 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 = -7251.89059437 -7266.89769977 -7266.89769977 Force two-norm initial, final = 10.9509 5.88921e-06 Force max component initial, final = 1.98118 3.66608e-07 Final line search alpha, max atom move = 1 3.66608e-07 Iterations, force evaluations = 255 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9397 | 2.9397 | 2.9397 | 0.0 | 98.48 Neigh | 0.005707 | 0.005707 | 0.005707 | 0.0 | 0.19 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02061 | | | 0.69 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13252 ave 13252 max 13252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317666 ave 317666 max 317666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317666 Ave neighs/atom = 146.525 Neighbor list builds = 1 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 : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.998 | 5.998 | 5.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255 0 -7266.8977 0 -7266.8977 -4334.2005 36405.906 1255 0 -7267.1439 0 -7267.1439 -498.2437 36227.663 Loop time of 12.0826 on 1 procs for 1000 steps with 2168 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 = -7266.89769977 -7267.14385632 -7267.14385632 Force two-norm initial, final = 138.802 0.00219458 Force max component initial, final = 105.881 0.00116085 Final line search alpha, max atom move = 0.275479 0.000319789 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0689 | 0.0689 | 0.0689 | 0.0 | 0.57 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3133 | | | 2.59 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317834 ave 317834 max 317834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317834 Ave neighs/atom = 146.602 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 = 16 31 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) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7267.1439 0 -7267.1439 -498.2437 Loop time of 0 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317954 ave 317954 max 317954 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 = 317954 Ave neighs/atom = 146.658 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) = 6.136 | 6.136 | 6.136 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7267.1439 66.920321 134.08696 4.0373442 -498.2437 -0.051247581 -1494.6429 -0.036920062 -7267.1439 2.499718 1389.5352 Loop time of 0 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317954 ave 317954 max 317954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376876 ave 376876 max 376876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376876 Ave neighs/atom = 173.836 Neighbor list builds = 0 Dangerous builds = 0 -7267.14385632503 2168 2.49971802438091 This indicates that LAMMPS ran successfully Total wall time: 0:00:15