LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -41.7013 0) to (41.6973 41.7013 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50719 5.50719 4.05 Created 426 atoms 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50719 5.50719 4.05 Created 426 atoms 426 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 = 10 20 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 18 atoms, new total = 834 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 = 10 20 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) = 4.902 | 4.902 | 4.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2779.3446 0 -2779.3446 -2606.1917 266 0 -2790.5422 0 -2790.5422 -6496.9013 Loop time of 1.25 on 1 procs for 266 steps with 834 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 = -2779.34455015 -2790.54222541 -2790.54222541 Force two-norm initial, final = 10.2173 9.33404e-06 Force max component initial, final = 2.1542 1.16559e-06 Final line search alpha, max atom move = 1 1.16559e-06 Iterations, force evaluations = 266 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 98.49 Neigh | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.18 Comm | 0.008688 | 0.008688 | 0.008688 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00791 | | | 0.63 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122223 ave 122223 max 122223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122223 Ave neighs/atom = 146.55 Neighbor list builds = 1 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.902 | 4.902 | 4.902 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -2790.5422 0 -2790.5422 -6496.9013 14084.548 1266 0 -2790.7515 0 -2790.7515 -956.56743 13984.933 Loop time of 4.882 on 1 procs for 1000 steps with 834 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2790.54222541 -2790.75150853 -2790.75150855 Force two-norm initial, final = 77.8314 0.0103862 Force max component initial, final = 62.7854 0.00824657 Final line search alpha, max atom move = 0.43507 0.00358783 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7096 | 4.7096 | 4.7096 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 0.66 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1404 | | | 2.88 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122178 ave 122178 max 122178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122178 Ave neighs/atom = 146.496 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 = 10 20 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2790.7515 0 -2790.7515 -956.56743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311 ave 6311 max 6311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 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 = 122359 Ave neighs/atom = 146.713 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) = 5.04 | 5.04 | 5.04 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2790.7515 41.62562 83.402692 4.0282795 -956.56743 0.9431402 -2870.8989 0.25342885 -2790.7515 2.5311986 795.24237 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311 ave 6311 max 6311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143512 ave 143512 max 143512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143512 Ave neighs/atom = 172.077 Neighbor list builds = 0 Dangerous builds = 0 -2790.75150854757 834 2.53119857583585 This indicates that LAMMPS ran successfully Total wall time: 0:00:06