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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -73.3544 0) to (42.3491 73.3544 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68868 5.83887 6.33654 Created 1610 atoms create_atoms CPU = 0.000633955 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68868 5.83887 6.33654 Created 1610 atoms create_atoms CPU = 0.000551939 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 35 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3193 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12328.593 0 -12328.593 3088.4242 740 0 -12553.166 0 -12553.166 -60137.429 Loop time of 23.8828 on 1 procs for 740 steps with 3193 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 = -12328.593306 -12553.1543849 -12553.1663854 Force two-norm initial, final = 62.3529 0.349986 Force max component initial, final = 15.2787 0.0816402 Final line search alpha, max atom move = 0.805704 0.0657779 Iterations, force evaluations = 740 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.394 | 23.394 | 23.394 | 0.0 | 97.95 Neigh | 0.2413 | 0.2413 | 0.2413 | 0.0 | 1.01 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09658 | | | 0.40 Nlocal: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15134 ave 15134 max 15134 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: 646388 ave 646388 max 646388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646388 Ave neighs/atom = 202.439 Neighbor list builds = 14 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 : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 740 0 -12553.166 0 -12553.166 -60137.429 39368.816 774 0 -12586.384 0 -12586.384 -11311.939 37978.069 Loop time of 0.642222 on 1 procs for 34 steps with 3193 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12553.1663854 -12586.3816766 -12586.3841763 Force two-norm initial, final = 2098.86 15.2497 Force max component initial, final = 1886.55 13.5284 Final line search alpha, max atom move = 0.000323581 0.00437755 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61144 | 0.61144 | 0.61144 | 0.0 | 95.21 Neigh | 0.014695 | 0.014695 | 0.014695 | 0.0 | 2.29 Comm | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01256 | | | 1.96 Nlocal: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 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: 679800 ave 679800 max 679800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679800 Ave neighs/atom = 212.903 Neighbor list builds = 1 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.87 | 10.87 | 10.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12586.384 0 -12586.384 -11311.939 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3193 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 | | 1.192e-06 | | |100.00 Nlocal: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 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: 684572 ave 684572 max 684572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684572 Ave neighs/atom = 214.398 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) = 10.87 | 10.87 | 10.87 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 -12586.384 -12586.384 40.943279 146.70882 6.3225756 -11311.939 -11311.939 551.77749 -34624.085 136.48971 2.2002131 7901.1121 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3193 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: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342286 ave 342286 max 342286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684572 ave 684572 max 684572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684572 Ave neighs/atom = 214.398 Neighbor list builds = 0 Dangerous builds = 0 3193 -12586.3841762588 eV 2.20021311731692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24