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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -80.8261 0) to (46.6626 80.8261 6.98196) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26811 6.43359 6.98196 Created 1610 atoms create_atoms CPU = 0.00109386 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26811 6.43359 6.98196 Created 1610 atoms create_atoms CPU = 0.0010221 secs 1610 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 43 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.63 | 6.63 | 6.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10675.906 0 -10675.906 457.43971 34 0 -10703.018 0 -10703.018 -3143.9745 Loop time of 0.383785 on 1 procs for 34 steps with 3192 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10675.9061096 -10703.0084999 -10703.0182462 Force two-norm initial, final = 29.6882 0.250081 Force max component initial, final = 7.77134 0.0416077 Final line search alpha, max atom move = 0.859405 0.0357579 Iterations, force evaluations = 34 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36539 | 0.36539 | 0.36539 | 0.0 | 95.21 Neigh | 0.010589 | 0.010589 | 0.010589 | 0.0 | 2.76 Comm | 0.0036654 | 0.0036654 | 0.0036654 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004141 | | | 1.08 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10743 ave 10743 max 10743 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: 421016 ave 421016 max 421016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421016 Ave neighs/atom = 131.897 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.631 | 6.631 | 6.631 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -10703.018 0 -10703.018 -3143.9745 52665.689 37 0 -10703.218 0 -10703.218 -324.49573 52465.362 Loop time of 0.036448 on 1 procs for 3 steps with 3192 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10703.0182462 -10703.2133584 -10703.2182291 Force two-norm initial, final = 146.413 8.29617 Force max component initial, final = 119.56 8.27905 Final line search alpha, max atom move = 5.02362e-05 0.000415908 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035114 | 0.035114 | 0.035114 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001052 | | | 2.89 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10752 ave 10752 max 10752 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: 421484 ave 421484 max 421484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421484 Ave neighs/atom = 132.044 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.769 | 6.769 | 6.769 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10703.218 0 -10703.218 -324.49573 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10761 ave 10761 max 10761 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: 421700 ave 421700 max 421700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421700 Ave neighs/atom = 132.112 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) = 6.769 | 6.769 | 6.769 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 -10703.218 -10703.218 46.60101 161.65211 6.9645967 -324.49573 -324.49573 252.49014 -1212.1869 -13.790407 2.5991693 1509.141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10761 ave 10761 max 10761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210850 ave 210850 max 210850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421700 ave 421700 max 421700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421700 Ave neighs/atom = 132.112 Neighbor list builds = 0 Dangerous builds = 0 3192 -10703.21822911 eV 2.59916931427397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00