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 -39.382905 0.0000000) to (19.293604 39.382905 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1449612 4.7259486 5.7522415 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -39.382905 0.0000000) to (19.293604 39.382905 8.6283622) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1449612 4.7259486 5.7522415 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -39.382905 0.0000000) to (19.293604 39.382905 8.6283622) create_atoms CPU = 0.001 seconds 612 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 20 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 24 atoms, new total = 1188 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 20 3 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) = 7.826 | 7.826 | 7.826 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5008.7541 0 -5008.7541 13620.663 337 0 -5106.4169 0 -5106.4169 -18789.719 Loop time of 10.8168 on 1 procs for 337 steps with 1188 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 = -5008.75411379605 -5106.41183738892 -5106.41687587455 Force two-norm initial, final = 71.215909 0.25390156 Force max component initial, final = 12.082549 0.041246054 Final line search alpha, max atom move = 1.0000000 0.041246054 Iterations, force evaluations = 337 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 98.78 Neigh | 0.052803 | 0.052803 | 0.052803 | 0.0 | 0.49 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03959 | | | 0.37 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6436.00 ave 6436 max 6436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120044.0 ave 120044 max 120044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120044 Ave neighs/atom = 101.04714 Neighbor list builds = 7 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.827 | 7.827 | 7.827 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -5106.4169 0 -5106.4169 -18789.719 13112.318 365 0 -5117.264 0 -5117.264 11.153128 12931.871 Loop time of 0.506139 on 1 procs for 28 steps with 1188 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 = -5106.41687587457 -5117.2593300791 -5117.26395958451 Force two-norm initial, final = 701.79914 4.5611209 Force max component initial, final = 646.56539 1.1301478 Final line search alpha, max atom move = 9.4008196e-05 0.00010624316 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48765 | 0.48765 | 0.48765 | 0.0 | 96.35 Neigh | 0.0071497 | 0.0071497 | 0.0071497 | 0.0 | 1.41 Comm | 0.0017336 | 0.0017336 | 0.0017336 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009601 | | | 1.90 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557.00 ave 6557 max 6557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120769.0 ave 120769 max 120769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120769 Ave neighs/atom = 101.65741 Neighbor list builds = 1 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 20 3 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) = 7.459 | 7.459 | 7.459 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5117.264 0 -5117.264 11.153128 Loop time of 2.157e-06 on 1 procs for 0 steps with 1188 atoms 139.1% 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 | | 2.157e-06 | | |100.00 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6565.00 ave 6565 max 6565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120973.0 ave 120973 max 120973 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 = 120973 Ave neighs/atom = 101.82912 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) = 7.459 | 7.459 | 7.459 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 -5117.264 -5117.264 18.762 79.920288 8.6243267 11.153128 11.153128 136.16014 -122.68526 19.984507 2.1960265 5237.6109 Loop time of 2.604e-06 on 1 procs for 0 steps with 1188 atoms 192.0% 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 | | 2.604e-06 | | |100.00 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6565.00 ave 6565 max 6565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120973.0 ave 120973 max 120973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241946.0 ave 241946 max 241946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241946 Ave neighs/atom = 203.65825 Neighbor list builds = 0 Dangerous builds = 0 1188 -5117.26395958451 eV 2.1960264727148 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11