LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.4986965 3.4986965 3.4986965 Created orthogonal box = (0.0000000 -42.278410 0.0000000) to (51.775980 42.278410 8.5700212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9648200 5.2119753 5.7133475 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -42.278410 0.0000000) to (51.775980 42.278410 8.5700212) create_atoms CPU = 0.007 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9648200 5.2119753 5.7133475 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -42.278410 0.0000000) to (51.775980 42.278410 8.5700212) create_atoms CPU = 0.006 seconds 1757 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3456 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_677715648236_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.401 | 7.401 | 7.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14078.151 0 -14078.151 9266.1253 71 0 -14174.637 0 -14174.637 -13443.623 Loop time of 8.04692 on 1 procs for 71 steps with 3456 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14078.1508723171 -14174.6257877695 -14174.6374251289 Force two-norm initial, final = 112.19279 0.61377058 Force max component initial, final = 19.127892 0.17424205 Final line search alpha, max atom move = 1.0000000 0.17424205 Iterations, force evaluations = 71 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8935 | 7.8935 | 7.8935 | 0.0 | 98.09 Neigh | 0.077271 | 0.077271 | 0.077271 | 0.0 | 0.96 Comm | 0.032836 | 0.032836 | 0.032836 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04327 | | | 0.54 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10993.0 ave 10993 max 10993 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: 600274.0 ave 600274 max 600274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600274 Ave neighs/atom = 173.69039 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.402 | 7.402 | 7.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -14174.637 0 -14174.637 -13443.623 37519.658 79 0 -14176.304 0 -14176.304 -2186.0582 37148.321 Loop time of 0.642613 on 1 procs for 8 steps with 3456 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 = -14174.6374251288 -14176.3026184379 -14176.3035254054 Force two-norm initial, final = 444.99781 1.0295536 Force max component initial, final = 373.78358 0.16332370 Final line search alpha, max atom move = 0.00010953156 1.7889100e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62864 | 0.62864 | 0.62864 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024458 | 0.0024458 | 0.0024458 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01153 | | | 1.79 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11026.0 ave 11026 max 11026 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: 600530.0 ave 600530 max 600530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600530 Ave neighs/atom = 173.76447 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.540 | 7.540 | 7.540 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14176.304 0 -14176.304 -2186.0582 Loop time of 6.325e-06 on 1 procs for 0 steps with 3456 atoms 189.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048.0 ave 11048 max 11048 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: 601610.0 ave 601610 max 601610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601610 Ave neighs/atom = 174.07697 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.540 | 7.540 | 7.540 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 -14176.304 -14176.304 51.422801 84.556819 8.5434803 -2186.0582 -2186.0582 -0.24361314 -6551.394 -6.5368023 2.2316409 1278.2058 Loop time of 6.315e-06 on 1 procs for 0 steps with 3456 atoms 316.7% 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 | | 6.315e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048.0 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300805.0 ave 300805 max 300805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601610.0 ave 601610 max 601610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601610 Ave neighs/atom = 174.07697 Neighbor list builds = 0 Dangerous builds = 0 3456 -14176.3035254054 eV 2.2316408710334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10