LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.5654 0) to (57.5613 57.5654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms 810 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 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 = 1596 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 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) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.3339 0 -5334.3339 -2370.536 279 0 -5352.6744 0 -5352.6744 -6949.4505 Loop time of 2.36789 on 1 procs for 279 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5334.33390357 -5352.67441155 -5352.67441155 Force two-norm initial, final = 10.4375 5.27687e-08 Force max component initial, final = 1.87097 3.72237e-09 Final line search alpha, max atom move = 1 3.72237e-09 Iterations, force evaluations = 279 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3214 | 2.3214 | 2.3214 | 0.0 | 98.04 Neigh | 0.01696 | 0.01696 | 0.01696 | 0.0 | 0.72 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01397 | | | 0.59 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233507 ave 233507 max 233507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233507 Ave neighs/atom = 146.308 Neighbor list builds = 4 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -5352.6744 0 -5352.6744 -6949.4505 26839.658 511 0 -5353.0092 0 -5353.0092 -1740.6634 26660.64 Loop time of 2.10264 on 1 procs for 232 steps with 1596 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5352.67441155 -5353.00920795 -5353.00920795 Force two-norm initial, final = 139.339 0.000665702 Force max component initial, final = 104.459 0.000451828 Final line search alpha, max atom move = 0.534577 0.000241537 Iterations, force evaluations = 232 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0336 | 2.0336 | 2.0336 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05594 | | | 2.66 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233867 ave 233867 max 233867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233867 Ave neighs/atom = 146.533 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 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) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5353.0092 0 -5353.0092 -1740.6634 Loop time of 0 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234181 ave 234181 max 234181 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 = 234181 Ave neighs/atom = 146.73 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) = 5.628 | 5.628 | 5.628 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5353.0092 57.41169 115.13073 4.0334714 -1740.6634 0.027082109 -5222.0221 0.0048824704 -5353.0092 2.5664811 404.96477 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234181 ave 234181 max 234181 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276672 ave 276672 max 276672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276672 Ave neighs/atom = 173.353 Neighbor list builds = 0 Dangerous builds = 0 -5353.00920795007 1596 2.56648112884093 This indicates that LAMMPS ran successfully Total wall time: 0:00:04