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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -60.4071 0) to (49.3188 60.4071 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0804 5.79207 6.66531 Created 1758 atoms create_atoms CPU = 0.000482082 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0804 5.79207 6.66531 Created 1758 atoms create_atoms CPU = 0.000380993 secs 1758 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 20 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 14.99 | 14.99 | 14.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12375.822 0 -12375.822 -550.03178 46 0 -12405.606 0 -12405.606 -4056.2708 Loop time of 3.07238 on 1 procs for 46 steps with 3472 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 = -12375.8221466 -12405.5940692 -12405.6055633 Force two-norm initial, final = 20.5423 0.214741 Force max component initial, final = 2.7617 0.0293127 Final line search alpha, max atom move = 1 0.0293127 Iterations, force evaluations = 46 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0185 | 3.0185 | 3.0185 | 0.0 | 98.25 Neigh | 0.036892 | 0.036892 | 0.036892 | 0.0 | 1.20 Comm | 0.010704 | 0.010704 | 0.010704 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006273 | | | 0.20 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17783 ave 17783 max 17783 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: 1.47746e+06 ave 1.47746e+06 max 1.47746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1477464 Ave neighs/atom = 425.537 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.99 | 14.99 | 14.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -12405.606 0 -12405.606 -4056.2708 59572.018 49 0 -12405.881 0 -12405.881 -529.10791 59347.766 Loop time of 0.252712 on 1 procs for 3 steps with 3472 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12405.6055633 -12405.8799973 -12405.8808363 Force two-norm initial, final = 205.231 0.241497 Force max component initial, final = 149.258 0.0363825 Final line search alpha, max atom move = 0.0002272 8.2661e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2499 | 0.2499 | 0.2499 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002093 | | | 0.83 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17754 ave 17754 max 17754 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: 1.4784e+06 ave 1.4784e+06 max 1.4784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1478398 Ave neighs/atom = 425.806 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 14.5 | 14.5 | 14.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12405.881 0 -12405.881 -529.10791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17775 ave 17775 max 17775 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: 1.47905e+06 ave 1.47905e+06 max 1.47905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1479046 Ave neighs/atom = 425.993 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) = 14.5 | 14.5 | 14.5 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 -12405.881 -12405.881 49.21207 120.81412 9.9819424 -529.10791 -529.10791 0.15590656 -1587.2322 -0.24739966 2.5425324 2101.4312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17775 ave 17775 max 17775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 739523 ave 739523 max 739523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.47905e+06 ave 1.47905e+06 max 1.47905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1479046 Ave neighs/atom = 425.993 Neighbor list builds = 0 Dangerous builds = 0 3472 -12405.8808362978 eV 2.54253239194529 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03