LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -45.2314 0) to (9.04548 45.2314 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42729 5.42729 4.04526 Created 102 atoms 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42729 5.42729 4.04526 Created 102 atoms 102 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 = 3 22 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 8 atoms, new total = 196 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 = 3 22 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -663.51764 0 -663.51764 -3063.5755 327 0 -665.78481 0 -665.78481 -9243.9895 Loop time of 0.88756 on 1 procs for 327 steps with 196 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -663.517642446 -665.784813131 -665.784813131 Force two-norm initial, final = 6.28921 1.72782e-06 Force max component initial, final = 2.51007 2.20718e-07 Final line search alpha, max atom move = 1 2.20718e-07 Iterations, force evaluations = 327 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85229 | 0.85229 | 0.85229 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032135 | 0.032135 | 0.032135 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003132 | | | 0.35 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24401 ave 24401 max 24401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24401 Ave neighs/atom = 124.495 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 : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.375 | 4.375 | 4.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327 0 -665.78481 0 -665.78481 -9243.9895 3310.1532 1327 0 -665.87333 0 -665.87333 -1715.8252 3277.8199 Loop time of 2.90897 on 1 procs for 1000 steps with 196 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -665.784813131 -665.873328779 -665.873328779 Force two-norm initial, final = 24.9462 0.000460912 Force max component initial, final = 18.9233 0.000344615 Final line search alpha, max atom move = 1 0.000344615 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7589 | 2.7589 | 2.7589 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.71 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1294 | | | 4.45 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24673 ave 24673 max 24673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24673 Ave neighs/atom = 125.883 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 = 3 22 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -665.87333 0 -665.87333 -1715.8252 Loop time of 0 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 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 = 25267 Ave neighs/atom = 128.913 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) = 4.513 | 4.513 | 4.513 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -665.87333 9.008569 90.462849 4.022157 -1715.8252 0.068194777 -5147.7112 0.16748345 -665.87333 2.576375 156.03039 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28048 ave 28048 max 28048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28048 Ave neighs/atom = 143.102 Neighbor list builds = 0 Dangerous builds = 0 -665.873328778874 196 2.5763749589573 This indicates that LAMMPS ran successfully Total wall time: 0:00:03