LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -43.8115 0) to (14.6025 43.8115 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms 158 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 = 4 22 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 10 atoms, new total = 306 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 = 4 22 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) = 4.39 | 4.39 | 4.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1020.6761 0 -1020.6761 -3240.5245 186 0 -1024.7184 0 -1024.7184 -10751.683 Loop time of 0.661457 on 1 procs for 186 steps with 306 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1020.67606278 -1024.71841854 -1024.71841854 Force two-norm initial, final = 5.82461 4.09254e-06 Force max component initial, final = 1.76923 1.19408e-06 Final line search alpha, max atom move = 1 1.19408e-06 Iterations, force evaluations = 186 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65421 | 0.65421 | 0.65421 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002609 | | | 0.39 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3494 ave 3494 max 3494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36804 ave 36804 max 36804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36804 Ave neighs/atom = 120.275 Neighbor list builds = 0 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -1024.7184 0 -1024.7184 -10751.683 5182.0287 1186 0 -1024.8953 0 -1024.8953 -2159.3719 5124.4085 Loop time of 2.25351 on 1 procs for 1000 steps with 306 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1024.71841854 -1024.89532855 -1024.89532855 Force two-norm initial, final = 44.4536 0.000266602 Force max component initial, final = 32.4706 0.000265034 Final line search alpha, max atom move = 1 0.000265034 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1025 | 2.1025 | 2.1025 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.98 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1288 | | | 5.72 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37176 ave 37176 max 37176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37176 Ave neighs/atom = 121.49 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 = 4 22 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1024.8953 0 -1024.8953 -2159.3719 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 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 = 37198 Ave neighs/atom = 121.562 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) = 4.529 | 4.529 | 4.529 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1024.8953 14.531467 87.622996 4.0245394 -2159.3719 -0.0084071629 -6478.0251 -0.082343487 -1024.8953 2.5991233 210.55789 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42544 ave 42544 max 42544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42544 Ave neighs/atom = 139.033 Neighbor list builds = 0 Dangerous builds = 0 -1024.89532854829 306 2.59912328486816 This indicates that LAMMPS ran successfully Total wall time: 0:00:03