LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -57.9869 0) to (57.9828 57.9869 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80833 4.80833 4.0497 Created 822 atoms 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80833 4.80833 4.0497 Created 822 atoms 822 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 = 16 31 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 24 atoms, new total = 1620 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 = 16 31 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5423.9515 0 -5423.9515 1195.9842 438 0 -5445.4995 0 -5445.4995 -4726.9841 Loop time of 2.8127 on 1 procs for 438 steps with 1620 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 = -5423.95147263 -5445.49951325 -5445.49951325 Force two-norm initial, final = 33.7817 2.11464e-05 Force max component initial, final = 8.03943 5.18109e-06 Final line search alpha, max atom move = 1 5.18109e-06 Iterations, force evaluations = 438 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7472 | 2.7472 | 2.7472 | 0.0 | 97.67 Neigh | 0.0085857 | 0.0085857 | 0.0085857 | 0.0 | 0.31 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02593 | | | 0.92 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162935 ave 162935 max 162935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162935 Ave neighs/atom = 100.577 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 : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 438 0 -5445.4995 0 -5445.4995 -4726.9841 27232.131 1438 0 -5445.7095 0 -5445.7095 -547.29083 27097.782 Loop time of 6.66046 on 1 procs for 1000 steps with 1620 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5445.49951325 -5445.7094837 -5445.70948371 Force two-norm initial, final = 109.841 0.00520604 Force max component initial, final = 85.9599 0.00458145 Final line search alpha, max atom move = 1 0.00458145 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3126 | 6.3126 | 6.3126 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062273 | 0.062273 | 0.062273 | 0.0 | 0.93 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2856 | | | 4.29 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162683 ave 162683 max 162683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162683 Ave neighs/atom = 100.422 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 = 16 31 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) = 5.221 | 5.221 | 5.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5445.7095 0 -5445.7095 -547.29083 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168005 ave 168005 max 168005 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 = 168005 Ave neighs/atom = 103.707 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) = 5.221 | 5.221 | 5.221 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5445.7095 57.915205 115.97376 4.0344228 -547.29083 0.14238547 -1641.745 -0.26985975 -5445.7095 2.5884358 996.52385 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168005 ave 168005 max 168005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198264 ave 198264 max 198264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198264 Ave neighs/atom = 122.385 Neighbor list builds = 0 Dangerous builds = 0 -5445.70948370571 1620 2.58843578085651 This indicates that LAMMPS ran successfully Total wall time: 0:00:09