LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -79.4509 0) to (39.7234 79.4509 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32376 5.32376 4.0333 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32376 5.32376 4.0333 Created 778 atoms 778 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 = 10 38 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 14 atoms, new total = 1542 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 = 10 38 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5160.5128 0 -5160.5128 3103.5435 450 0 -5183.8539 0 -5183.8539 -468.36419 Loop time of 4.24774 on 1 procs for 450 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5160.51278528 -5183.85387231 -5183.85387231 Force two-norm initial, final = 32.2235 5.20405e-07 Force max component initial, final = 7.90338 1.59031e-07 Final line search alpha, max atom move = 1 1.59031e-07 Iterations, force evaluations = 450 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1816 | 4.1816 | 4.1816 | 0.0 | 98.44 Neigh | 0.0058019 | 0.0058019 | 0.0058019 | 0.0 | 0.14 Comm | 0.034278 | 0.034278 | 0.034278 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02609 | | | 0.61 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184089 ave 184089 max 184089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184089 Ave neighs/atom = 119.383 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 : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 450 0 -5183.8539 0 -5183.8539 -468.36419 25458.684 1450 0 -5183.8615 0 -5183.8615 301.83542 25433.77 Loop time of 9.81084 on 1 procs for 1000 steps with 1542 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 = -5183.85387231 -5183.86153717 -5183.86153717 Force two-norm initial, final = 19.7992 0.00204319 Force max component initial, final = 16.5561 0.00179563 Final line search alpha, max atom move = 0.290318 0.000521302 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4458 | 9.4458 | 9.4458 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 0.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2975 | | | 3.03 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183374 ave 183374 max 183374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183374 Ave neighs/atom = 118.92 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 = 10 38 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) = 5.252 | 5.252 | 5.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5183.8615 0 -5183.8615 301.83542 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183412 ave 183412 max 183412 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 = 183412 Ave neighs/atom = 118.944 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) = 5.252 | 5.252 | 5.252 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5183.8615 39.717028 158.90173 4.0300029 301.83542 0.060897458 905.55839 -0.11302121 -5183.8615 2.5609212 778.92189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183412 ave 183412 max 183412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216636 ave 216636 max 216636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216636 Ave neighs/atom = 140.49 Neighbor list builds = 0 Dangerous builds = 0 -5183.86153717021 1542 2.56092123335521 This indicates that LAMMPS ran successfully Total wall time: 0:00:14