LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -51.6393 0) to (25.8176 51.6393 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66729 5.66729 4.03204 Created 330 atoms create_atoms CPU = 0.000168085 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66729 5.66729 4.03204 Created 330 atoms create_atoms CPU = 7.89165e-05 secs 330 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 6 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: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 652 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2166.568 0 -2166.568 7522.4281 64 0 -2185.6717 0 -2185.6717 -1533.5736 Loop time of 0.324139 on 1 procs for 64 steps with 652 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.56797839 -2185.67020559 -2185.67174711 Force two-norm initial, final = 18.9965 0.101655 Force max component initial, final = 5.47552 0.0225199 Final line search alpha, max atom move = 1 0.0225199 Iterations, force evaluations = 64 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31393 | 0.31393 | 0.31393 | 0.0 | 96.85 Neigh | 0.003391 | 0.003391 | 0.003391 | 0.0 | 1.05 Comm | 0.0045631 | 0.0045631 | 0.0045631 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002257 | | | 0.70 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112300 ave 112300 max 112300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112300 Ave neighs/atom = 172.239 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2185.6717 0 -2185.6717 -1533.5736 10751.07 68 0 -2185.701 0 -2185.701 53.311315 10730.826 Loop time of 0.0128441 on 1 procs for 4 steps with 652 atoms 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2185.67174711 -2185.70092107 -2185.70103432 Force two-norm initial, final = 21.2525 0.708905 Force max component initial, final = 20.9627 0.696408 Final line search alpha, max atom move = 0.000724924 0.000504843 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012225 | 0.012225 | 0.012225 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004532 | | | 3.53 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112952 ave 112952 max 112952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112952 Ave neighs/atom = 173.239 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2185.701 0 -2185.701 53.311315 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113008 ave 113008 max 113008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113008 Ave neighs/atom = 173.325 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2185.701 -2185.701 25.74276 103.27863 4.0361525 53.311315 53.311315 4.9869014 50.863037 104.08401 2.5771925 200.52232 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56504 ave 56504 max 56504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113008 ave 113008 max 113008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113008 Ave neighs/atom = 173.325 Neighbor list builds = 0 Dangerous builds = 0 652 -2185.70103432095 eV 2.57719251133919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00