LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -62.8034 0) to (62.7993 62.8034 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95098 4.95098 4.04526 Created 966 atoms 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95098 4.95098 4.04526 Created 966 atoms 966 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 30 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 28 atoms, new total = 1904 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 30 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) = 5.554 | 5.554 | 5.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6463.3922 0 -6463.3922 -1946.8898 301 0 -6475.7161 0 -6475.7161 -5351.2994 Loop time of 6.54864 on 1 procs for 301 steps with 1904 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6463.39215884 -6475.71612668 -6475.71612668 Force two-norm initial, final = 13.3302 2.14055e-07 Force max component initial, final = 2.81693 4.12573e-08 Final line search alpha, max atom move = 1 4.12573e-08 Iterations, force evaluations = 301 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4385 | 6.4385 | 6.4385 | 0.0 | 98.32 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 0.47 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05072 | | | 0.77 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11796 ave 11796 max 11796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224739 ave 224739 max 224739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224739 Ave neighs/atom = 118.035 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -6475.7161 0 -6475.7161 -5351.2994 31909.078 1301 0 -6476.0339 0 -6476.0339 -666.82309 31719.612 Loop time of 18.1196 on 1 procs for 1000 steps with 1904 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6475.71612668 -6476.03394285 -6476.03394287 Force two-norm initial, final = 147.813 0.0131978 Force max component initial, final = 110.95 0.0074995 Final line search alpha, max atom move = 0.212448 0.00159325 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.69 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5107 | | | 2.82 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11801 ave 11801 max 11801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224726 ave 224726 max 224726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224726 Ave neighs/atom = 118.028 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 30 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6476.0339 0 -6476.0339 -666.82309 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11816 ave 11816 max 11816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225022 ave 225022 max 225022 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 = 225022 Ave neighs/atom = 118.184 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) = 5.693 | 5.693 | 5.693 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6476.0339 62.653911 125.60673 4.0305729 -666.82309 -0.28443659 -1999.8074 -0.37742908 -6476.0339 2.4642555 1103.8667 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11816 ave 11816 max 11816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225022 ave 225022 max 225022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267136 ave 267136 max 267136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267136 Ave neighs/atom = 140.303 Neighbor list builds = 0 Dangerous builds = 0 -6476.0339428739 1904 2.46425546101113 This indicates that LAMMPS ran successfully Total wall time: 0:00:24