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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -41.449936 0.0000000) to (50.761395 41.449936 8.4020859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8675311 5.1098432 5.6013906 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -41.449936 0.0000000) to (50.761395 41.449936 8.4020859) create_atoms CPU = 0.007 seconds 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8675311 5.1098432 5.6013906 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -41.449936 0.0000000) to (50.761395 41.449936 8.4020859) create_atoms CPU = 0.006 seconds 1756 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 = 13 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 68 atoms, new total = 3444 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 = 13 21 3 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) = 7.491 | 7.491 | 7.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13626.953 0 -13626.953 1962.9354 78 0 -13722.282 0 -13722.282 -197.85031 Loop time of 10.4445 on 1 procs for 78 steps with 3444 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 = -13626.9529099174 -13722.2694133 -13722.2819150359 Force two-norm initial, final = 59.794925 0.40189311 Force max component initial, final = 8.7872728 0.097047709 Final line search alpha, max atom move = 0.71517630 0.069406222 Iterations, force evaluations = 78 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.263 | 10.263 | 10.263 | 0.0 | 98.26 Neigh | 0.094436 | 0.094436 | 0.094436 | 0.0 | 0.90 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04797 | | | 0.46 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12232.0 ave 12232 max 12232 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: 685196.0 ave 685196 max 685196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685196 Ave neighs/atom = 198.95354 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 = 13 21 3 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.491 | 7.491 | 7.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -13722.282 0 -13722.282 -197.85031 35356.928 80 0 -13722.299 0 -13722.299 228.41984 35353.492 Loop time of 0.358045 on 1 procs for 2 steps with 3444 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13722.2819150358 -13722.2982075723 -13722.2990586077 Force two-norm initial, final = 59.397177 0.41542619 Force max component initial, final = 51.895415 0.095555910 Final line search alpha, max atom move = 5.3288460e-05 5.0920273e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35192 | 0.35192 | 0.35192 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004791 | | | 1.34 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12226.0 ave 12226 max 12226 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: 683820.0 ave 683820 max 683820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683820 Ave neighs/atom = 198.55401 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 = 13 21 3 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) = 7.629 | 7.629 | 7.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13722.299 0 -13722.299 228.41984 Loop time of 6.195e-06 on 1 procs for 0 steps with 3444 atoms 177.6% 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 | | 6.195e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12226.0 ave 12226 max 12226 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: 683856.0 ave 683856 max 683856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683856 Ave neighs/atom = 198.56446 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 = 13 21 3 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) = 7.629 | 7.629 | 7.629 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 -13722.299 -13722.299 50.779756 82.899872 8.3982316 228.41984 228.41984 -1.0146589 689.20856 -2.9343924 2.2569121 2367.9766 Loop time of 6.675e-06 on 1 procs for 0 steps with 3444 atoms 329.6% 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 | | 6.675e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12226.0 ave 12226 max 12226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341928.0 ave 341928 max 341928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683856.0 ave 683856 max 683856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683856 Ave neighs/atom = 198.56446 Neighbor list builds = 0 Dangerous builds = 0 3444 -13722.2990586077 eV 2.25691210513996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12