LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -79.2843 0) to (39.6401 79.2843 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31259 5.31259 4.02485 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31259 5.31259 4.02485 Created 778 atoms 778 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 = 10 38 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 14 atoms, new total = 1542 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 = 10 38 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) = 5.112 | 5.112 | 5.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4049.975 0 -4049.975 490.7551 417 0 -4069.7826 0 -4069.7826 -1138.2852 Loop time of 4.2693 on 1 procs for 417 steps with 1542 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 = -4049.97495231 -4069.78262159 -4069.78262159 Force two-norm initial, final = 19.8209 1.88785e-05 Force max component initial, final = 3.96734 4.07656e-06 Final line search alpha, max atom move = 1 4.07656e-06 Iterations, force evaluations = 417 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2026 | 4.2026 | 4.2026 | 0.0 | 98.44 Neigh | 0.005182 | 0.005182 | 0.005182 | 0.0 | 0.12 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02598 | | | 0.61 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10553 ave 10553 max 10553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182462 ave 182462 max 182462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182462 Ave neighs/atom = 118.328 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.112 | 5.112 | 5.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 417 0 -4069.7826 0 -4069.7826 -1138.2852 25298.885 1417 0 -4069.812 0 -4069.812 378.60288 25250.077 Loop time of 10.7587 on 1 procs for 1000 steps with 1542 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 = -4069.78262159 -4069.81203239 -4069.8120324 Force two-norm initial, final = 38.3234 0.00794792 Force max component initial, final = 31.9735 0.00698187 Final line search alpha, max atom move = 0.750194 0.00523776 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077467 | 0.077467 | 0.077467 | 0.0 | 0.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3578 | | | 3.33 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182384 ave 182384 max 182384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182384 Ave neighs/atom = 118.278 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 = 10 38 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) = 5.25 | 5.25 | 5.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4069.812 0 -4069.812 378.60288 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1542 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 | | 1.192e-06 | | |100.00 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182406 ave 182406 max 182406 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 = 182406 Ave neighs/atom = 118.292 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) = 5.25 | 5.25 | 5.25 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4069.812 39.6291 158.56857 4.0181985 378.60288 -0.44289304 1136.3264 -0.074855422 -4069.812 2.5230608 745.7026 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182406 ave 182406 max 182406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215456 ave 215456 max 215456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215456 Ave neighs/atom = 139.725 Neighbor list builds = 0 Dangerous builds = 0 -4069.81203240064 1542 2.52306082262471 This indicates that LAMMPS ran successfully Total wall time: 0:00:15