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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -35.4462 0) to (17.3635 35.4462 7.76518) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63026 4.25316 5.17679 Created 306 atoms create_atoms CPU = 0.000221968 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63026 4.25316 5.17679 Created 306 atoms create_atoms CPU = 8.58307e-05 secs 306 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 20 3 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 600 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6441.0782 0 -6441.0782 27313.883 11 0 -6475.7302 0 -6475.7302 16044.071 Loop time of 1.77146 on 1 procs for 11 steps with 600 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6441.07821916 -6475.72470051 -6475.73019859 Force two-norm initial, final = 47.4797 0.236234 Force max component initial, final = 7.28061 0.0331084 Final line search alpha, max atom move = 1 0.0331084 Iterations, force evaluations = 11 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7708 | 1.7708 | 1.7708 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002959 | | | 0.02 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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: 65976 ave 65976 max 65976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65976 Ave neighs/atom = 109.96 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -6475.7302 0 -6475.7302 16044.071 9558.459 14 0 -6475.8219 0 -6475.8219 7834.1664 9589.5391 Loop time of 0.592718 on 1 procs for 3 steps with 600 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6475.73019859 -6475.82166074 -6475.82187986 Force two-norm initial, final = 79.1881 0.318894 Force max component initial, final = 59.491 0.0408214 Final line search alpha, max atom move = 0.000565987 2.31044e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59215 | 0.59215 | 0.59215 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004539 | | | 0.08 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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: 65616 ave 65616 max 65616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65616 Ave neighs/atom = 109.36 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6475.8219 0 -6475.8219 7834.1664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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: 65616 ave 65616 max 65616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65616 Ave neighs/atom = 109.36 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) = 4.658 | 4.658 | 4.658 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 -6475.8219 -6475.8219 17.396368 70.892415 7.7756977 7834.1664 7834.1664 -5.2161643 23504.314 3.4018046 2.5037601 538.70062 Loop time of 2.14577e-06 on 1 procs for 0 steps with 600 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 | | 2.146e-06 | | |100.00 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32808 ave 32808 max 32808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65616 ave 65616 max 65616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65616 Ave neighs/atom = 109.36 Neighbor list builds = 0 Dangerous builds = 0 600 -3940.55424634752 eV 2.50376012871259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02