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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -42.427236 0.0000000) to (34.641693 42.427236 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2708937 4.0683651 4.6817374 Created 875 atoms using lattice units in orthogonal box = (0.0000000 -42.427236 0.0000000) to (34.641693 42.427236 7.0226061) create_atoms CPU = 0.001 seconds 875 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2708937 4.0683651 4.6817374 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -42.427236 0.0000000) to (34.641693 42.427236 7.0226061) create_atoms CPU = 0.001 seconds 877 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 = 10 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1751 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_715003088863_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 = 10 23 2 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) = 5.571 | 5.571 | 5.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5705.2507 0 -5705.2507 167547.88 489 0 -7069.5614 0 -7069.5614 -80366.125 Loop time of 11.6874 on 1 procs for 489 steps with 1751 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 = -5705.25069281621 -7069.55472360261 -7069.56138907525 Force two-norm initial, final = 3469.7626 0.28702726 Force max component initial, final = 1058.4994 0.089685480 Final line search alpha, max atom move = 0.83130139 0.074555664 Iterations, force evaluations = 489 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 98.35 Neigh | 0.063571 | 0.063571 | 0.063571 | 0.0 | 0.54 Comm | 0.063579 | 0.063579 | 0.063579 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06579 | | | 0.56 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 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: 272950.0 ave 272950 max 272950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272950 Ave neighs/atom = 155.88235 Neighbor list builds = 4 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 = 10 23 2 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 : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.570 | 5.570 | 5.570 Mbytes Step Temp E_pair E_mol TotEng Press Volume 489 0 -7069.5614 0 -7069.5614 -80366.125 20642.969 542 0 -7114.7549 0 -7114.7549 571.58119 19091.909 Loop time of 0.748348 on 1 procs for 53 steps with 1751 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 = -7069.56138907525 -7114.74811835054 -7114.7548628698 Force two-norm initial, final = 1861.6728 17.582048 Force max component initial, final = 1425.2267 13.905035 Final line search alpha, max atom move = 0.00011747305 0.0016334668 Iterations, force evaluations = 53 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70908 | 0.70908 | 0.70908 | 0.0 | 94.75 Neigh | 0.016915 | 0.016915 | 0.016915 | 0.0 | 2.26 Comm | 0.0034638 | 0.0034638 | 0.0034638 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01888 | | | 2.52 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7843.00 ave 7843 max 7843 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: 280832.0 ave 280832 max 280832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280832 Ave neighs/atom = 160.38378 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 22 2 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) = 5.710 | 5.710 | 5.710 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7114.7549 0 -7114.7549 571.58119 Loop time of 2.009e-06 on 1 procs for 0 steps with 1751 atoms 149.3% 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 | | 2.009e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025.00 ave 8025 max 8025 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: 286524.0 ave 286524 max 286524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286524 Ave neighs/atom = 163.63449 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 = 9 22 2 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) = 5.710 | 5.710 | 5.710 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 -7114.7549 -7114.7549 33.886869 83.589519 6.7400961 571.58119 571.58119 274.00906 1149.5032 291.23137 2.2426024 10498.076 Loop time of 2.088e-06 on 1 procs for 0 steps with 1751 atoms 191.6% 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 | | 2.088e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025.00 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143262.0 ave 143262 max 143262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286524.0 ave 286524 max 286524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286524 Ave neighs/atom = 163.63449 Neighbor list builds = 0 Dangerous builds = 0 1751 -7114.7548628698 eV 2.24260244955282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12