LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -48.8832 0) to (48.8792 48.8832 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35662 5.35662 4.04527 Created 585 atoms 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35662 5.35662 4.04527 Created 585 atoms 585 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 = 11 21 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 20 atoms, new total = 1150 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 = 11 21 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) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3894.2842 0 -3894.2842 -1298.2236 333 0 -3907.5238 0 -3907.5238 -5889.2155 Loop time of 5.05286 on 1 procs for 333 steps with 1150 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3894.28420739 -3907.52376035 -3907.52376035 Force two-norm initial, final = 20.2545 2.18803e-06 Force max component initial, final = 4.36655 3.15505e-07 Final line search alpha, max atom move = 1 3.15505e-07 Iterations, force evaluations = 333 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9438 | 4.9438 | 4.9438 | 0.0 | 97.84 Neigh | 0.022435 | 0.022435 | 0.022435 | 0.0 | 0.44 Comm | 0.05705 | 0.05705 | 0.05705 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02961 | | | 0.59 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10253 ave 10253 max 10253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207453 ave 207453 max 207453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207453 Ave neighs/atom = 180.394 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -3907.5238 0 -3907.5238 -5889.2155 19331.32 1333 0 -3907.7698 0 -3907.7698 -753.50164 19205.939 Loop time of 13.2742 on 1 procs for 1000 steps with 1150 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3907.52376035 -3907.76977344 -3907.76977345 Force two-norm initial, final = 99.1779 0.00967987 Force max component initial, final = 79.8042 0.00543044 Final line search alpha, max atom move = 0.260884 0.00141671 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088493 | 0.088493 | 0.088493 | 0.0 | 0.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.35 | | | 2.64 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10274 ave 10274 max 10274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206335 ave 206335 max 206335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206335 Ave neighs/atom = 179.422 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 = 11 21 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3907.7698 0 -3907.7698 -753.50164 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10274 ave 10274 max 10274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211532 ave 211532 max 211532 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 = 211532 Ave neighs/atom = 183.941 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) = 5.531 | 5.531 | 5.531 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3907.7698 48.800466 97.76647 4.0255167 -753.50164 -0.36905753 -2259.6851 -0.45079983 -3907.7698 2.4859284 923.49059 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10274 ave 10274 max 10274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211532 ave 211532 max 211532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245622 ave 245622 max 245622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245622 Ave neighs/atom = 213.584 Neighbor list builds = 0 Dangerous builds = 0 -3907.76977345293 1150 2.48592837616984 This indicates that LAMMPS ran successfully Total wall time: 0:00:18