LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -41.303 0) to (20.6495 41.303 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76526 4.76526 4.0497 Created 210 atoms 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76526 4.76526 4.0497 Created 210 atoms 210 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 6 22 2 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 = 410 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 6 22 2 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1371.3167 0 -1371.3167 2106.3527 359 0 -1377.0389 0 -1377.0389 -3607.9786 Loop time of 0.848403 on 1 procs for 359 steps with 410 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1371.31666947 -1377.03892639 -1377.03892639 Force two-norm initial, final = 16.6953 1.085e-05 Force max component initial, final = 5.28426 2.12322e-06 Final line search alpha, max atom move = 1 2.12322e-06 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83429 | 0.83429 | 0.83429 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084639 | 0.0084639 | 0.0084639 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005645 | | | 0.67 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46082 ave 46082 max 46082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46082 Ave neighs/atom = 112.395 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 : 359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 359 0 -1377.0389 0 -1377.0389 -3607.9786 6907.8574 1359 0 -1377.07 0 -1377.07 -285.41114 6880.6853 Loop time of 2.4574 on 1 procs for 1000 steps with 410 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1377.03892639 -1377.06996484 -1377.06996484 Force two-norm initial, final = 21.7847 0.00341878 Force max component initial, final = 15.7296 0.0029711 Final line search alpha, max atom move = 0.639619 0.00190037 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2515 | 2.2515 | 2.2515 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037454 | 0.037454 | 0.037454 | 0.0 | 1.52 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1685 | | | 6.86 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3483 ave 3483 max 3483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41880 ave 41880 max 41880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41880 Ave neighs/atom = 102.146 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 6 22 2 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 -1377.07 0 -1377.07 -285.41114 Loop time of 0 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42936 ave 42936 max 42936 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 = 42936 Ave neighs/atom = 104.722 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 -1377.07 20.607221 82.606026 4.0420394 -285.41114 -0.69040927 -855.44664 -0.096358942 -1377.07 2.5820061 370.66469 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42936 ave 42936 max 42936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49900 ave 49900 max 49900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49900 Ave neighs/atom = 121.707 Neighbor list builds = 0 Dangerous builds = 0 -1377.06996484301 410 2.58200608531388 This indicates that LAMMPS ran successfully Total wall time: 0:00:03