LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 -59.894171 0.0000000) to (48.900082 59.894171 9.9130839) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0287772 5.7428886 6.6087226 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0287772 5.7428886 6.6087226 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 34 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 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 6.090 | 6.090 | 6.090 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11569.303 0 -11569.303 2369.1329 32 0 -11632.162 0 -11632.162 -3876.4975 Loop time of 3.58872 on 1 procs for 32 steps with 3472 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11569.3027410401 -11632.1521271133 -11632.1622127034 Force two-norm initial, final = 38.239692 0.31936973 Force max component initial, final = 5.2307531 0.052551111 Final line search alpha, max atom move = 1.0000000 0.052551111 Iterations, force evaluations = 32 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5712 | 3.5712 | 3.5712 | 0.0 | 99.51 Neigh | 0.010811 | 0.010811 | 0.010811 | 0.0 | 0.30 Comm | 0.0029548 | 0.0029548 | 0.0029548 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003794 | | | 0.11 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638.00 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295996.0 ave 295996 max 295996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295996 Ave neighs/atom = 85.252304 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -11632.162 0 -11632.162 -3876.4975 58067.473 35 0 -11632.418 0 -11632.418 -759.7787 57834.279 Loop time of 0.335136 on 1 procs for 3 steps with 3472 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11632.1622127034 -11632.4173898121 -11632.4177508879 Force two-norm initial, final = 179.51959 1.4984519 Force max component initial, final = 130.22631 1.3172682 Final line search alpha, max atom move = 0.00016984508 0.00022373154 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33383 | 0.33383 | 0.33383 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002421 | 0.0002421 | 0.0002421 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001062 | | | 0.32 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658.00 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296746.0 ave 296746 max 296746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296746 Ave neighs/atom = 85.468318 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 6.229 | 6.229 | 6.229 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11632.418 0 -11632.418 -759.7787 Loop time of 2.1e-06 on 1 procs for 0 steps with 3472 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658.00 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296816.0 ave 296816 max 296816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296816 Ave neighs/atom = 85.488479 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) = 6.229 | 6.229 | 6.229 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 -11632.418 -11632.418 48.797425 119.78834 9.8940445 -759.7787 -759.7787 -17.5484 -2298.2098 36.422046 2.4404935 2081.6301 Loop time of 2.2e-06 on 1 procs for 0 steps with 3472 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658.00 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148408.0 ave 148408 max 148408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296816.0 ave 296816 max 296816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296816 Ave neighs/atom = 85.488479 Neighbor list builds = 0 Dangerous builds = 0 3472 -11632.4177508879 eV 2.44049354402087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04