LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 726 atoms 726 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 726 atoms 726 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 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 = 1424 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 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) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4753.9596 0 -4753.9596 -2928.253 216 0 -4771.9741 0 -4771.9741 -10631.359 Loop time of 1.51164 on 1 procs for 216 steps with 1424 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 = -4753.95961119 -4771.97407754 -4771.97407754 Force two-norm initial, final = 10.8365 1.5524e-06 Force max component initial, final = 2.29721 2.3301e-07 Final line search alpha, max atom move = 1 2.3301e-07 Iterations, force evaluations = 216 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 98.09 Neigh | 0.003582 | 0.003582 | 0.003582 | 0.0 | 0.24 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01141 | | | 0.75 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167869 ave 167869 max 167869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167869 Ave neighs/atom = 117.886 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 : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -4771.9741 0 -4771.9741 -10631.359 24049.492 1216 0 -4772.529 0 -4772.529 -3521.3755 23830.652 Loop time of 7.37798 on 1 procs for 1000 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4771.97407754 -4772.52901536 -4772.52901538 Force two-norm initial, final = 171.379 0.0269003 Force max component initial, final = 122.335 0.0257617 Final line search alpha, max atom move = 0.188089 0.0048455 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0647 | 7.0647 | 7.0647 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.79 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.255 | | | 3.46 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167996 ave 167996 max 167996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167996 Ave neighs/atom = 117.975 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 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) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4772.529 0 -4772.529 -3521.3755 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168150 ave 168150 max 168150 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 = 168150 Ave neighs/atom = 118.083 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) = 5.186 | 5.186 | 5.186 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4772.529 54.241014 108.98245 4.0313596 -3521.3755 -0.042550706 -10562.36 -1.7240303 -4772.529 2.6161819 258.86877 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168150 ave 168150 max 168150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199024 ave 199024 max 199024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199024 Ave neighs/atom = 139.764 Neighbor list builds = 0 Dangerous builds = 0 -4772.52901538246 1424 2.61618193839754 This indicates that LAMMPS ran successfully Total wall time: 0:00:08