LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -55.0257 0) to (55.0216 55.0257 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65087 5.65087 4.04527 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65087 5.65087 4.04527 Created 742 atoms 742 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 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 24 atoms, new total = 1460 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 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) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4944.7142 0 -4944.7142 -206.53105 244 0 -4965.2319 0 -4965.2319 -5541.6414 Loop time of 2.65064 on 1 procs for 244 steps with 1460 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4944.71415471 -4965.23190014 -4965.23190014 Force two-norm initial, final = 25.5256 6.28957e-06 Force max component initial, final = 6.81543 1.03348e-06 Final line search alpha, max atom move = 1 1.03348e-06 Iterations, force evaluations = 244 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6031 | 2.6031 | 2.6031 | 0.0 | 98.21 Neigh | 0.012001 | 0.012001 | 0.012001 | 0.0 | 0.45 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01398 | | | 0.53 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12016 ave 12016 max 12016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264244 ave 264244 max 264244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264244 Ave neighs/atom = 180.989 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -4965.2319 0 -4965.2319 -5541.6414 24494.939 1244 0 -4965.4637 0 -4965.4637 -1225.3681 24362.83 Loop time of 11.8531 on 1 procs for 1000 steps with 1460 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4965.23190014 -4965.46368091 -4965.46368092 Force two-norm initial, final = 106.671 0.0102304 Force max component initial, final = 89.1364 0.00549948 Final line search alpha, max atom move = 0.193971 0.00106674 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075913 | 0.075913 | 0.075913 | 0.0 | 0.64 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2894 | | | 2.44 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11780 ave 11780 max 11780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266392 ave 266392 max 266392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266392 Ave neighs/atom = 182.46 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 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) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4965.4637 0 -4965.4637 -1225.3681 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11836 ave 11836 max 11836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269419 ave 269419 max 269419 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 = 269419 Ave neighs/atom = 184.534 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) = 5.625 | 5.625 | 5.625 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4965.4637 54.977318 110.05135 4.0266958 -1225.3681 0.23944771 -3676.7038 0.36000263 -4965.4637 2.4276585 652.6179 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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 | | 1.192e-06 | | |100.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11836 ave 11836 max 11836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269419 ave 269419 max 269419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313300 ave 313300 max 313300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313300 Ave neighs/atom = 214.589 Neighbor list builds = 0 Dangerous builds = 0 -4965.46368091587 1460 2.42765846838738 This indicates that LAMMPS ran successfully Total wall time: 0:00:14