LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -52.5919 0) to (52.5878 52.5919 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56812 5.56812 4.0333 Created 681 atoms 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.56812 5.56812 4.0333 Created 681 atoms 681 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 = 13 25 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 22 atoms, new total = 1340 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 = 13 25 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4483.4216 0 -4483.4216 165.43615 325 0 -4500.4491 0 -4500.4491 -5453.7396 Loop time of 2.75698 on 1 procs for 325 steps with 1340 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 = -4483.42160136 -4500.44911857 -4500.44911857 Force two-norm initial, final = 23.2684 1.00958e-05 Force max component initial, final = 5.06994 2.27218e-06 Final line search alpha, max atom move = 1 2.27218e-06 Iterations, force evaluations = 325 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7158 | 2.7158 | 2.7158 | 0.0 | 98.50 Neigh | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.13 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01682 | | | 0.61 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 119.785 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325 0 -4500.4491 0 -4500.4491 -5453.7396 22309.735 1325 0 -4500.6487 0 -4500.6487 -1149.3334 22186.223 Loop time of 8.74031 on 1 procs for 1000 steps with 1340 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 = -4500.44911857 -4500.64872603 -4500.64872608 Force two-norm initial, final = 96.4645 0.0173911 Force max component initial, final = 76.4785 0.0150426 Final line search alpha, max atom move = 0.0664919 0.00100021 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4258 | 8.4258 | 8.4258 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 0.66 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2569 | | | 2.94 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159501 ave 159501 max 159501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159501 Ave neighs/atom = 119.031 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 = 13 25 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) = 5.167 | 5.167 | 5.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4500.6487 0 -4500.6487 -1149.3334 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159939 ave 159939 max 159939 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 = 159939 Ave neighs/atom = 119.357 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) = 5.167 | 5.167 | 5.167 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4500.6487 52.502238 105.18371 4.017511 -1149.3334 1.0845291 -3449.1045 0.019728549 -4500.6487 2.5350781 855.1226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159939 ave 159939 max 159939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189280 ave 189280 max 189280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189280 Ave neighs/atom = 141.254 Neighbor list builds = 0 Dangerous builds = 0 -4500.64872608254 1340 2.53507814631895 This indicates that LAMMPS ran successfully Total wall time: 0:00:11