LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -83.1032 0) to (83.0991 83.1032 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72417 5.72417 4.05 Created 1686 atoms 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72417 5.72417 4.05 Created 1686 atoms 1686 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 = 21 41 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 38 atoms, new total = 3334 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 = 21 41 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11154.309 0 -11154.309 -1580.0549 302 0 -11186.279 0 -11186.279 -6660.1901 Loop time of 5.82029 on 1 procs for 302 steps with 3334 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11154.3093576 -11186.2785467 -11186.2785467 Force two-norm initial, final = 14.791 3.3259e-06 Force max component initial, final = 2.65936 3.65141e-07 Final line search alpha, max atom move = 1 3.65141e-07 Iterations, force evaluations = 302 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7127 | 5.7127 | 5.7127 | 0.0 | 98.15 Neigh | 0.0091951 | 0.0091951 | 0.0091951 | 0.0 | 0.16 Comm | 0.053627 | 0.053627 | 0.053627 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04475 | | | 0.77 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18699 ave 18699 max 18699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390805 ave 390805 max 390805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390805 Ave neighs/atom = 117.218 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302 0 -11186.279 0 -11186.279 -6660.1901 55937.084 1298 0 -11186.754 0 -11186.754 -2333.7118 55629.242 Loop time of 18.6277 on 1 procs for 996 steps with 3334 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11186.2785467 -11186.7542387 -11186.7542387 Force two-norm initial, final = 241.766 6.89351e-05 Force max component initial, final = 178.378 1.76914e-05 Final line search alpha, max atom move = 0.5 8.84572e-06 Iterations, force evaluations = 996 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6001 | | | 3.22 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18714 ave 18714 max 18714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391262 ave 391262 max 391262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391262 Ave neighs/atom = 117.355 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 = 21 41 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) = 9.595 | 9.595 | 9.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11186.754 0 -11186.754 -2333.7118 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391395 ave 391395 max 391395 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 = 391395 Ave neighs/atom = 117.395 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) = 9.595 | 9.595 | 9.595 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11186.754 82.913434 166.2064 4.0367375 -2333.7118 0.00050839197 -7001.1362 0.00027655592 -11186.754 2.6233281 369.24305 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391395 ave 391395 max 391395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466312 ave 466312 max 466312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466312 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 -11186.7542386616 3334 2.62332811184908 This indicates that LAMMPS ran successfully Total wall time: 0:00:24