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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -41.4654 0) to (19.5455 41.4654 4.48405) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.11484 5.09186 4.48405 Created 230 atoms create_atoms CPU = 0.000226974 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.11484 5.09186 4.48405 Created 230 atoms create_atoms CPU = 7.9155e-05 secs 230 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 26 2 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 456 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4899.4469 0 -4899.4469 12184.554 13 0 -4923.3499 0 -4923.3499 8665.7218 Loop time of 2.82713 on 1 procs for 13 steps with 456 atoms 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4899.44693412 -4923.34640086 -4923.34994353 Force two-norm initial, final = 33.6881 0.176107 Force max component initial, final = 8.24279 0.0277305 Final line search alpha, max atom move = 1 0.0277305 Iterations, force evaluations = 13 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8264 | 2.8264 | 2.8264 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002987 | | | 0.01 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 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: 29568 ave 29568 max 29568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29568 Ave neighs/atom = 64.8421 Neighbor list builds = 0 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -4923.3499 0 -4923.3499 8665.7218 7268.3084 15 0 -4923.3898 0 -4923.3898 2279.8716 7285.6366 Loop time of 0.421776 on 1 procs for 2 steps with 456 atoms 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4923.34994353 -4923.38740839 -4923.3898369 Force two-norm initial, final = 47.0905 1.21756 Force max component initial, final = 36.7585 1.03591 Final line search alpha, max atom move = 0.000102173 0.000105842 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002489 | | | 0.06 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 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: 29344 ave 29344 max 29344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29344 Ave neighs/atom = 64.3509 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4923.3898 0 -4923.3898 2279.8716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 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: 29344 ave 29344 max 29344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29344 Ave neighs/atom = 64.3509 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) = 4.591 | 4.591 | 4.591 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 -4923.3898 -4923.3898 19.572078 82.930896 4.4886342 2279.8716 2279.8716 135.08624 6932.5667 -228.03822 2.3535077 325.01339 Loop time of 1.90735e-06 on 1 procs for 0 steps with 456 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 | | 1.907e-06 | | |100.00 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2613 ave 2613 max 2613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29344 ave 29344 max 29344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29344 Ave neighs/atom = 64.3509 Neighbor list builds = 0 Dangerous builds = 0 456 -1401.14521478942 eV 2.35350767551377 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03