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 = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -49.815872 0.0000000) to (24.907936 49.815872 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9852698 3.9852698 3.5225141 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -49.815872 0.0000000) to (24.907936 49.815872 3.5225141) create_atoms CPU = 0.001 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9852698 3.9852698 3.5225141 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.815872 0.0000000) to (24.907936 49.815872 3.5225141) create_atoms CPU = 0.000 seconds 402 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 = 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 802 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 = 7 25 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) = 7.256 | 7.256 | 7.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3217.3705 0 -3217.3705 70122.185 23 0 -3422.7894 0 -3422.7894 6938.85 Loop time of 0.72396 on 1 procs for 23 steps with 802 atoms 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3217.37047153917 -3422.78648005632 -3422.78939314554 Force two-norm initial, final = 326.15478 0.18756984 Force max component initial, final = 85.162748 0.041066293 Final line search alpha, max atom move = 1.0000000 0.041066293 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71694 | 0.71694 | 0.71694 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043237 | 0.0043237 | 0.0043237 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002692 | | | 0.37 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7659.00 ave 7659 max 7659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80780.0 ave 80780 max 80780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80780 Ave neighs/atom = 100.72319 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.256 | 7.256 | 7.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -3422.7894 0 -3422.7894 6938.85 8741.5455 319 0 -3455.7952 0 -3455.7952 -73.426475 9147.1193 Loop time of 7.18811 on 1 procs for 296 steps with 802 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3422.78939314554 -3455.7927665075 -3455.79524935322 Force two-norm initial, final = 83.780673 6.5683730 Force max component initial, final = 77.578311 3.7460263 Final line search alpha, max atom move = 0.00011092297 0.00041552038 Iterations, force evaluations = 296 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8059 | 6.8059 | 6.8059 | 0.0 | 94.68 Neigh | 0.14787 | 0.14787 | 0.14787 | 0.0 | 2.06 Comm | 0.04493 | 0.04493 | 0.04493 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1894 | | | 2.63 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574.0 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 95.478803 Neighbor list builds = 17 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 = 7 21 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) = 6.885 | 6.885 | 6.885 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3455.7952 0 -3455.7952 -73.426475 Loop time of 3.346e-06 on 1 procs for 0 steps with 802 atoms 179.3% 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 | | 3.346e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76272.0 ave 76272 max 76272 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 = 76272 Ave neighs/atom = 95.102244 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) = 6.885 | 6.885 | 6.885 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 -3455.7952 -3455.7952 28.099378 82.473941 3.9470341 -73.426475 -73.426475 -277.00482 -543.14509 599.87048 2.1853743 770.50992 Loop time of 3.758e-06 on 1 procs for 0 steps with 802 atoms 212.9% 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 | | 3.758e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76272.0 ave 76272 max 76272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152544.0 ave 152544 max 152544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152544 Ave neighs/atom = 190.20449 Neighbor list builds = 0 Dangerous builds = 0 802 -3455.79524935322 eV 2.18537430733871 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08