LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -68.7736 0) to (68.7696 68.7736 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47301 5.47301 4.04527 Created 1158 atoms 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47301 5.47301 4.04527 Created 1158 atoms 1158 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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 34 atoms, new total = 2282 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7743.3781 0 -7743.3781 -1719.9839 289 0 -7761.2247 0 -7761.2247 -5533.5801 Loop time of 8.01083 on 1 procs for 289 steps with 2282 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7743.37805258 -7761.22471219 -7761.22471219 Force two-norm initial, final = 19.9445 4.5437e-06 Force max component initial, final = 3.86734 5.13902e-07 Final line search alpha, max atom move = 1 5.13902e-07 Iterations, force evaluations = 289 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8973 | 7.8973 | 7.8973 | 0.0 | 98.58 Neigh | 0.033311 | 0.033311 | 0.033311 | 0.0 | 0.42 Comm | 0.054374 | 0.054374 | 0.054374 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02587 | | | 0.32 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410633 ave 410633 max 410633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410633 Ave neighs/atom = 179.944 Neighbor list builds = 2 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -7761.2247 0 -7761.2247 -5533.5801 38264.504 1289 0 -7761.556 0 -7761.556 -1503.4047 38069.647 Loop time of 27.3191 on 1 procs for 1000 steps with 2282 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7761.22471219 -7761.5560086 -7761.5560087 Force two-norm initial, final = 156.682 0.034237 Force max component initial, final = 132.762 0.0199218 Final line search alpha, max atom move = 0.0734332 0.00146292 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.422 | 26.422 | 26.422 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7061 | | | 2.58 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406214 ave 406214 max 406214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406214 Ave neighs/atom = 178.008 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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) = 9.777 | 9.777 | 9.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7761.556 0 -7761.556 -1503.4047 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418104 ave 418104 max 418104 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 = 418104 Ave neighs/atom = 183.218 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) = 9.777 | 9.777 | 9.777 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7761.556 68.735518 137.54729 4.0266659 -1503.4047 -0.83799957 -4508.731 -0.64520416 -7761.556 2.5767173 1183.3725 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17578 ave 17578 max 17578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418104 ave 418104 max 418104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488544 ave 488544 max 488544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488544 Ave neighs/atom = 214.086 Neighbor list builds = 0 Dangerous builds = 0 -7761.55600870264 2282 2.57671727994941 This indicates that LAMMPS ran successfully Total wall time: 0:00:35