LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -44.7378 0) to (44.7337 44.7378 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40004 4.40004 4.05 Created 490 atoms 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40004 4.40004 4.05 Created 490 atoms 490 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 24 2 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 18 atoms, new total = 962 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 24 2 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) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.2142 0 -3216.2142 502.9291 255 0 -3227.2491 0 -3227.2491 -2532.4196 Loop time of 0.873568 on 1 procs for 255 steps with 962 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3216.21423871 -3227.24905634 -3227.24905634 Force two-norm initial, final = 17.9188 1.03632e-05 Force max component initial, final = 6.01502 2.29272e-06 Final line search alpha, max atom move = 1 2.29272e-06 Iterations, force evaluations = 255 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85333 | 0.85333 | 0.85333 | 0.0 | 97.68 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.23 Comm | 0.0096495 | 0.0096495 | 0.0096495 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008563 | | | 0.98 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6542 ave 6542 max 6542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105096 ave 105096 max 105096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105096 Ave neighs/atom = 109.247 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) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255 0 -3227.2491 0 -3227.2491 -2532.4196 16210.419 1255 0 -3227.2809 0 -3227.2809 -410.25164 16166.151 Loop time of 3.62517 on 1 procs for 1000 steps with 962 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 = -3227.24905634 -3227.28094053 -3227.28094055 Force two-norm initial, final = 33.1863 0.0149335 Force max component initial, final = 23.6677 0.00767443 Final line search alpha, max atom move = 0.107304 0.000823495 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4265 | 3.4265 | 3.4265 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 1.01 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.162 | | | 4.47 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105371 ave 105371 max 105371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105371 Ave neighs/atom = 109.533 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 24 2 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3227.2809 0 -3227.2809 -410.25164 Loop time of 0 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105567 ave 105567 max 105567 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 = 105567 Ave neighs/atom = 109.737 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) = 5.056 | 5.056 | 5.056 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3227.2809 44.669973 89.475526 4.0447034 -410.25164 0.75950483 -1232.2195 0.70509761 -3227.2809 2.576258 873.62146 Loop time of 0 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105567 ave 105567 max 105567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 128.969 Neighbor list builds = 0 Dangerous builds = 0 -3227.28094055189 962 2.57625802196256 This indicates that LAMMPS ran successfully Total wall time: 0:00:04