LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -47.2348 0) to (23.6154 47.2348 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55656 5.55656 4.05 Created 273 atoms 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55656 5.55656 4.05 Created 273 atoms 273 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 = 6 23 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 = 536 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 = 6 23 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1784.5848 0 -1784.5848 -1536.5069 203 0 -1793.3705 0 -1793.3705 -6085.2808 Loop time of 0.53717 on 1 procs for 203 steps with 536 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1784.58481567 -1793.37050678 -1793.37050678 Force two-norm initial, final = 10.9371 9.30191e-06 Force max component initial, final = 3.25838 1.77945e-06 Final line search alpha, max atom move = 1 1.77945e-06 Iterations, force evaluations = 203 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52262 | 0.52262 | 0.52262 | 0.0 | 97.29 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 0.70 Comm | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004433 | | | 0.83 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63974 ave 63974 max 63974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63974 Ave neighs/atom = 119.354 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -1793.3705 0 -1793.3705 -6085.2808 9035.3028 1203 0 -1793.484 0 -1793.484 -849.37456 8974.8906 Loop time of 2.88822 on 1 procs for 1000 steps with 536 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1793.37050678 -1793.48395556 -1793.48395557 Force two-norm initial, final = 46.9401 0.00673833 Force max component initial, final = 35.5026 0.0048176 Final line search alpha, max atom move = 1 0.0048176 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7331 | 2.7331 | 2.7331 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029554 | 0.029554 | 0.029554 | 0.0 | 1.02 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1256 | | | 4.35 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63988 ave 63988 max 63988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63988 Ave neighs/atom = 119.381 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 = 6 23 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.484 0 -1793.484 -849.37456 Loop time of 0 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4934 ave 4934 max 4934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64009 ave 64009 max 64009 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 = 64009 Ave neighs/atom = 119.42 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) = 4.59 | 4.59 | 4.59 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1793.484 23.557594 94.469629 4.0327938 -849.37456 -0.75273463 -2546.5146 -0.8563728 -1793.484 2.4980671 436.73614 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4934 ave 4934 max 4934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64009 ave 64009 max 64009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74492 ave 74492 max 74492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74492 Ave neighs/atom = 138.978 Neighbor list builds = 0 Dangerous builds = 0 -1793.48395556539 536 2.4980671482655 This indicates that LAMMPS ran successfully Total wall time: 0:00:03