LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -63.0528 0) to (63.0488 63.0528 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5483 5.5483 3.98756 Created 1002 atoms create_atoms CPU = 0.000277996 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5483 5.5483 3.98756 Created 1002 atoms create_atoms CPU = 0.000172138 secs 1002 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 ghost atom cutoff = 8 binsize = 4, bins = 16 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 ghost atom cutoff = 8 binsize = 4, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6658.1038 0 -6658.1038 1293.0048 349 0 -6690.7314 0 -6690.7314 -6311.9718 Loop time of 3.85158 on 1 procs for 349 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6658.10375161 -6690.73144313 -6690.73144313 Force two-norm initial, final = 29.9156 4.39932e-06 Force max component initial, final = 6.75061 6.87674e-07 Final line search alpha, max atom move = 1 6.87674e-07 Iterations, force evaluations = 349 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7677 | 3.7677 | 3.7677 | 0.0 | 97.82 Neigh | 0.012606 | 0.012606 | 0.012606 | 0.0 | 0.33 Comm | 0.043725 | 0.043725 | 0.043725 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02755 | | | 0.72 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11980 ave 11980 max 11980 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: 272580 ave 272580 max 272580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272580 Ave neighs/atom = 137.667 Neighbor list builds = 2 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -6690.7314 0 -6690.7314 -6311.9718 31704.338 1349 0 -6690.9999 0 -6690.9999 -1539.2481 31539.339 Loop time of 11.3486 on 1 procs for 1000 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6690.73144313 -6690.99987216 -6690.99987383 Force two-norm initial, final = 146.452 0.20764 Force max component initial, final = 105.652 0.206082 Final line search alpha, max atom move = 0.0151275 0.0031175 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 1.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4251 | | | 3.75 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11980 ave 11980 max 11980 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: 272380 ave 272380 max 272380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272380 Ave neighs/atom = 137.566 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/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 ghost atom cutoff = 8 binsize = 4, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.766 | 5.766 | 5.766 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6690.9999 0 -6690.9999 -1539.2481 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11980 ave 11980 max 11980 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: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 137.778 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/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) = 5.766 | 5.766 | 5.766 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 -6690.9999 -6690.9999 62.912017 126.10565 3.975433 -1539.2481 -1539.2481 10.4461 -4627.3225 -0.86800134 2.5366935 733.91374 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11980 ave 11980 max 11980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136400 ave 136400 max 136400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 137.778 Neighbor list builds = 0 Dangerous builds = 0 1980 -3107.19987382831 eV 2.53669352792764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15