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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -41.669190 0.0000000) to (51.029815 41.669190 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8319788 5.3570146 5.7504086 Created 1686 atoms create_atoms CPU = 0.001 seconds 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8319788 5.3570146 5.7504086 Created 1686 atoms create_atoms CPU = 0.001 seconds 1686 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 25 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.519 | 6.519 | 6.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14562.053 0 -14562.053 5268.8859 50 0 -14665.265 0 -14665.265 -14654.046 Loop time of 6.87919 on 1 procs for 50 steps with 3312 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 = -14562.0532129465 -14665.2536164867 -14665.2648425479 Force two-norm initial, final = 83.753080 0.35219775 Force max component initial, final = 13.130484 0.054350498 Final line search alpha, max atom move = 1.0000000 0.054350498 Iterations, force evaluations = 50 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8561 | 6.8561 | 6.8561 | 0.0 | 99.67 Neigh | 0.012128 | 0.012128 | 0.012128 | 0.0 | 0.18 Comm | 0.0049609 | 0.0049609 | 0.0049609 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005955 | | | 0.09 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235.00 ave 9235 max 9235 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: 435140.0 ave 435140 max 435140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435140 Ave neighs/atom = 131.38285 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.519 | 6.519 | 6.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -14665.265 0 -14665.265 -14654.046 36682.508 54 0 -14666.024 0 -14666.024 -4624.3356 36480.492 Loop time of 0.480734 on 1 procs for 4 steps with 3312 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 = -14665.2648425479 -14666.0159121499 -14666.0242791516 Force two-norm initial, final = 382.22350 10.274412 Force max component initial, final = 306.25301 10.194687 Final line search alpha, max atom move = 2.7357468e-05 0.00027890082 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47914 | 0.47914 | 0.47914 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002928 | 0.0002928 | 0.0002928 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001304 | | | 0.27 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003.00 ave 9003 max 9003 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: 436146.0 ave 436146 max 436146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436146 Ave neighs/atom = 131.68659 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.655 | 6.655 | 6.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14666.024 0 -14666.024 -4624.3356 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3312 atoms 181.8% 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217.00 ave 9217 max 9217 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: 436320.0 ave 436320 max 436320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436320 Ave neighs/atom = 131.73913 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) = 6.655 | 6.655 | 6.655 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 -14666.024 -14666.024 50.924524 83.338381 8.5958465 -4624.3356 -4624.3356 446.81377 -14267.011 -52.80941 2.3244432 1476.7992 Loop time of 2.09999e-06 on 1 procs for 0 steps with 3312 atoms 238.1% 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217.00 ave 9217 max 9217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218160.0 ave 218160 max 218160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436320.0 ave 436320 max 436320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436320 Ave neighs/atom = 131.73913 Neighbor list builds = 0 Dangerous builds = 0 3312 -14666.0242791516 eV 2.32444319090139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07