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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -48.595029 0.0000000) to (24.296092 48.595029 2.8436425) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6610550 3.6610550 2.8436425 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -48.595029 0.0000000) to (24.296092 48.595029 2.8436425) create_atoms CPU = 0.001 seconds 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6610550 3.6610550 2.8436425 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -48.595029 0.0000000) to (24.296092 48.595029 2.8436425) create_atoms CPU = 0.000 seconds 293 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 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 584 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.929 | 4.929 | 4.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2296.0265 0 -2296.0265 33347.773 43 0 -2344.5 0 -2344.5 10162.386 Loop time of 0.380596 on 1 procs for 43 steps with 584 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 = -2296.02650906671 -2344.49841401937 -2344.50001282191 Force two-norm initial, final = 65.062671 0.13507701 Force max component initial, final = 23.852395 0.047793674 Final line search alpha, max atom move = 1.0000000 0.047793674 Iterations, force evaluations = 43 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36844 | 0.36844 | 0.36844 | 0.0 | 96.81 Neigh | 0.0057032 | 0.0057032 | 0.0057032 | 0.0 | 1.50 Comm | 0.0040003 | 0.0040003 | 0.0040003 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002455 | | | 0.65 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298.00 ave 7298 max 7298 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: 99258.0 ave 99258 max 99258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99258 Ave neighs/atom = 169.96233 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -2344.5 0 -2344.5 10162.386 6714.8029 49 0 -2344.6529 0 -2344.6529 485.72081 6748.7508 Loop time of 0.0422491 on 1 procs for 6 steps with 584 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 = -2344.50001282191 -2344.65252330297 -2344.65294220211 Force two-norm initial, final = 65.862177 0.35663192 Force max component initial, final = 58.172496 0.17315410 Final line search alpha, max atom move = 0.00062610355 0.00010841239 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040222 | 0.040222 | 0.040222 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040962 | 0.00040962 | 0.00040962 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001618 | | | 3.83 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291.00 ave 7291 max 7291 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: 99332.0 ave 99332 max 99332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99332 Ave neighs/atom = 170.08904 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2344.6529 0 -2344.6529 485.72081 Loop time of 1.771e-06 on 1 procs for 0 steps with 584 atoms 169.4% 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 | | 1.771e-06 | | |100.00 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291.00 ave 7291 max 7291 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: 99086.0 ave 99086 max 99086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99086 Ave neighs/atom = 169.66781 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.067 | 5.067 | 5.067 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 -2344.6529 -2344.6529 24.290607 97.190057 2.8586644 485.72081 485.72081 -37.056167 1535.5431 -41.324529 2.2609561 352.795 Loop time of 1.456e-06 on 1 procs for 0 steps with 584 atoms 206.0% 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 | | 1.456e-06 | | |100.00 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291.00 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49543.0 ave 49543 max 49543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99086.0 ave 99086 max 99086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99086 Ave neighs/atom = 169.66781 Neighbor list builds = 0 Dangerous builds = 0 584 -2344.65294220211 eV 2.26095609482057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00