LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -49.3827 0) to (49.3787 49.3827 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63381 5.63381 4.04526 Created 598 atoms 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63381 5.63381 4.04526 Created 598 atoms 598 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 = 12 24 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 24 atoms, new total = 1172 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 = 12 24 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3972.5938 0 -3972.5938 -2303.6793 224 0 -3983.2769 0 -3983.2769 -7207.4871 Loop time of 2.46982 on 1 procs for 224 steps with 1172 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3972.59376366 -3983.27692042 -3983.27692042 Force two-norm initial, final = 12.1733 1.34218e-06 Force max component initial, final = 2.59828 1.62704e-07 Final line search alpha, max atom move = 1 1.62704e-07 Iterations, force evaluations = 224 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4249 | 2.4249 | 2.4249 | 0.0 | 98.18 Neigh | 0.0042999 | 0.0042999 | 0.0042999 | 0.0 | 0.17 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01095 | | | 0.44 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139901 ave 139901 max 139901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139901 Ave neighs/atom = 119.369 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 : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224 0 -3983.2769 0 -3983.2769 -7207.4871 19728.365 1224 0 -3983.5993 0 -3983.5993 -1688.1254 19592.188 Loop time of 8.25395 on 1 procs for 1000 steps with 1172 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3983.27692042 -3983.59927189 -3983.59927189 Force two-norm initial, final = 110.913 0.00493837 Force max component initial, final = 94.6633 0.00395955 Final line search alpha, max atom move = 0.428604 0.00169708 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9515 | 7.9515 | 7.9515 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054804 | 0.054804 | 0.054804 | 0.0 | 0.66 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2477 | | | 3.00 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139553 ave 139553 max 139553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139553 Ave neighs/atom = 119.073 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 = 12 24 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) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3983.5993 0 -3983.5993 -1688.1254 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140019 ave 140019 max 140019 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 = 140019 Ave neighs/atom = 119.47 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) = 5.129 | 5.129 | 5.129 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3983.5993 49.347147 98.765467 4.0199049 -1688.1254 0.32359022 -5064.7576 0.057908639 -3983.5993 2.468124 705.52581 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140019 ave 140019 max 140019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165424 ave 165424 max 165424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165424 Ave neighs/atom = 141.147 Neighbor list builds = 0 Dangerous builds = 0 -3983.5992718862 1172 2.46812403141049 This indicates that LAMMPS ran successfully Total wall time: 0:00:10