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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -52.482179 0.0000000) to (18.555252 52.482179 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7466924 4.8820631 4.0017286 Created 344 atoms using lattice units in orthogonal box = (0.0000000 -52.482179 0.0000000) to (18.555252 52.482179 4.0017286) create_atoms CPU = 0.005 seconds 344 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7466924 4.8820631 4.0017286 Created 346 atoms using lattice units in orthogonal box = (0.0000000 -52.482179 0.0000000) to (18.555252 52.482179 4.0017286) create_atoms CPU = 0.004 seconds 346 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 5 26 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 6 atoms, new total = 684 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/SM_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.231 | 7.231 | 7.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2852.5032 0 -2852.5032 38879.156 113 0 -2978.5744 0 -2978.5744 -3647.1628 Loop time of 3.64399 on 1 procs for 113 steps with 684 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2852.50322494562 -2978.57235988274 -2978.57435711766 Force two-norm initial, final = 260.99720 0.16259283 Force max component initial, final = 91.315386 0.038258568 Final line search alpha, max atom move = 1.0000000 0.038258568 Iterations, force evaluations = 113 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5696 | 3.5696 | 3.5696 | 0.0 | 97.96 Neigh | 0.016419 | 0.016419 | 0.016419 | 0.0 | 0.45 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02246 | | | 0.62 Nlocal: 684.000 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7500.00 ave 7500 max 7500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61896.0 ave 61896 max 61896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61896 Ave neighs/atom = 90.491228 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.231 | 7.231 | 7.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -2978.5744 0 -2978.5744 -3647.1628 7793.9272 115 0 -2978.6023 0 -2978.6023 297.52591 7774.1934 Loop time of 0.0722206 on 1 procs for 2 steps with 684 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 = -2978.57435711766 -2978.59939334465 -2978.60226793048 Force two-norm initial, final = 33.523229 3.4336652 Force max component initial, final = 28.568475 2.7951781 Final line search alpha, max atom move = 0.00010256785 0.00028669540 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069979 | 0.069979 | 0.069979 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061761 | 0.00061761 | 0.00061761 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001624 | | | 2.25 Nlocal: 684.000 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506.00 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61890.0 ave 61890 max 61890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61890 Ave neighs/atom = 90.482456 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.863 | 6.863 | 6.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2978.6023 0 -2978.6023 297.52591 Loop time of 6.645e-06 on 1 procs for 0 steps with 684 atoms 195.6% 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 | | 6.645e-06 | | |100.00 Nlocal: 684.000 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521.00 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61936.0 ave 61936 max 61936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61936 Ave neighs/atom = 90.549708 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.863 | 6.863 | 6.863 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 -2978.6023 -2978.6023 18.548215 104.80001 3.9993729 297.52591 297.52591 575.83726 -83.407215 400.14769 2.2344059 294.43003 Loop time of 6.886e-06 on 1 procs for 0 steps with 684 atoms 305.0% 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 | | 6.886e-06 | | |100.00 Nlocal: 684.000 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521.00 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61936.0 ave 61936 max 61936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123872.0 ave 123872 max 123872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123872 Ave neighs/atom = 181.09942 Neighbor list builds = 0 Dangerous builds = 0 684 -2978.60226793048 eV 2.23440594085043 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04