LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.9913 0) to (57.9872 57.9913 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37443 5.37443 4.05 Created 821 atoms 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37443 5.37443 4.05 Created 821 atoms 821 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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 22 atoms, new total = 1620 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.0518 0 -5411.0518 -1579.4452 249 0 -5426.9626 0 -5426.9626 -5217.1854 Loop time of 2.09013 on 1 procs for 249 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5411.05175983 -5426.96256407 -5426.96256407 Force two-norm initial, final = 13.8759 3.0718e-05 Force max component initial, final = 2.47915 5.13259e-06 Final line search alpha, max atom move = 1 5.13259e-06 Iterations, force evaluations = 249 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0502 | 2.0502 | 2.0502 | 0.0 | 98.09 Neigh | 0.004241 | 0.004241 | 0.004241 | 0.0 | 0.20 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01654 | | | 0.79 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10245 ave 10245 max 10245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190132 ave 190132 max 190132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190132 Ave neighs/atom = 117.365 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 : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249 0 -5426.9626 0 -5426.9626 -5217.1854 27238.347 1249 0 -5427.2087 0 -5427.2087 -739.1474 27082.361 Loop time of 8.90716 on 1 procs for 1000 steps with 1620 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 = -5426.96256407 -5427.20868195 -5427.20868195 Force two-norm initial, final = 120.509 0.00103361 Force max component initial, final = 88.4851 0.000728936 Final line search alpha, max atom move = 0.473465 0.000345126 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5095 | 8.5095 | 8.5095 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069354 | 0.069354 | 0.069354 | 0.0 | 0.78 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3283 | | | 3.69 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190182 ave 190182 max 190182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190182 Ave neighs/atom = 117.396 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5427.2087 0 -5427.2087 -739.1474 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10270 ave 10270 max 10270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190211 ave 190211 max 190211 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 = 190211 Ave neighs/atom = 117.414 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) = 5.243 | 5.243 | 5.243 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5427.2087 57.845952 115.98258 4.036647 -739.1474 -0.042098112 -2217.4431 0.042981197 -5427.2087 2.5563703 1163.7688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10270 ave 10270 max 10270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190211 ave 190211 max 190211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225538 ave 225538 max 225538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225538 Ave neighs/atom = 139.221 Neighbor list builds = 0 Dangerous builds = 0 -5427.20868195167 1620 2.5563702729628 This indicates that LAMMPS ran successfully Total wall time: 0:00:11