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 = 3.1666864 3.1666864 3.1666864 Created orthogonal box = (0.0000000 -34.106256 0.0000000) to (17.053128 34.106256 3.1666864) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1162723 4.1162723 3.1666864 Created 116 atoms using lattice units in orthogonal box = (0.0000000 -34.106256 0.0000000) to (17.053128 34.106256 3.1666864) create_atoms CPU = 0.001 seconds 116 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1162723 4.1162723 3.1666864 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -34.106256 0.0000000) to (17.053128 34.106256 3.1666864) create_atoms CPU = 0.000 seconds 117 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 21 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 232 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_560387080449_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 60.369544 0 60.369544 9926.6732 179 0 14.729632 0 14.729632 20746.743 Loop time of 23.9997 on 1 procs for 179 steps with 232 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 = 60.3695441636671 14.7296462271749 14.7296317036665 Force two-norm initial, final = 53.693960 0.013447982 Force max component initial, final = 23.109515 0.0030406956 Final line search alpha, max atom move = 1.0000000 0.0030406956 Iterations, force evaluations = 179 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.983 | 23.983 | 23.983 | 0.0 | 99.93 Neigh | 0.0038778 | 0.0038778 | 0.0038778 | 0.0 | 0.02 Comm | 0.0070701 | 0.0070701 | 0.0070701 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005493 | | | 0.02 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258.00 ave 2258 max 2258 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: 15056.0 ave 15056 max 15056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15056 Ave neighs/atom = 64.896552 Neighbor list builds = 3 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179 0 14.729632 0 14.729632 20746.743 3683.6059 199 0 14.302961 0 14.302961 27.609538 3712.849 Loop time of 2.23083 on 1 procs for 20 steps with 232 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 = 14.7296317036665 14.3029653494861 14.3029606471316 Force two-norm initial, final = 96.474735 0.21430626 Force max component initial, final = 87.174715 0.084143496 Final line search alpha, max atom move = 0.0042559363 0.00035810936 Iterations, force evaluations = 20 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2277 | 2.2277 | 2.2277 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058361 | 0.00058361 | 0.00058361 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002541 | | | 0.11 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2271.00 ave 2271 max 2271 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: 15000.0 ave 15000 max 15000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15000 Ave neighs/atom = 64.655172 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 14.302961 0 14.302961 27.609538 Loop time of 2.004e-06 on 1 procs for 0 steps with 232 atoms 149.7% 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 | | 2.004e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 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: 14972.0 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 64.534483 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.543 | 4.543 | 4.543 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 14.302961 14.302961 17.048839 68.926064 3.1595775 27.609538 27.609538 36.300647 25.483626 21.044342 2.4984581 212.99985 Loop time of 1.653e-06 on 1 procs for 0 steps with 232 atoms 181.5% 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 | | 1.653e-06 | | |100.00 Nlocal: 232.000 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7486.00 ave 7486 max 7486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14972.0 ave 14972 max 14972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14972 Ave neighs/atom = 64.534483 Neighbor list builds = 0 Dangerous builds = 0 232 -1581.17206376707 eV 2.49845805214005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26