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 -52.128449 0.0000000) to (42.562700 52.128449 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2474562 4.9986184 5.7522415 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -52.128449 0.0000000) to (42.562700 52.128449 8.6283622) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2474562 4.9986184 5.7522415 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -52.128449 0.0000000) to (42.562700 52.128449 8.6283622) create_atoms CPU = 0.002 seconds 1758 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 = 11 26 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 4 atoms, new total = 3504 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 = 11 26 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) = 9.282 | 9.282 | 9.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13547.861 0 -13547.861 50557.294 364 0 -15069.713 0 -15069.713 1488.3558 Loop time of 34.6032 on 1 procs for 364 steps with 3504 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13547.8607946141 -15069.6984324315 -15069.7126467242 Force two-norm initial, final = 605.44289 0.47213954 Force max component initial, final = 73.639422 0.13340244 Final line search alpha, max atom move = 0.43345786 0.057824335 Iterations, force evaluations = 364 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 98.82 Neigh | 0.18142 | 0.18142 | 0.18142 | 0.0 | 0.52 Comm | 0.099574 | 0.099574 | 0.099574 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1275 | | | 0.37 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12728.0 ave 12728 max 12728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356859.0 ave 356859 max 356859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356859 Ave neighs/atom = 101.84332 Neighbor list builds = 9 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.305 | 9.305 | 9.305 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -15069.713 0 -15069.713 1488.3558 38287.969 379 0 -15079.472 0 -15079.472 2.1032525 38223.104 Loop time of 0.929695 on 1 procs for 15 steps with 3504 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 = -15069.7126467242 -15079.4709139067 -15079.4720858757 Force two-norm initial, final = 1076.1586 5.5674096 Force max component initial, final = 808.15618 2.6513590 Final line search alpha, max atom move = 0.00020039899 0.00053132965 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89415 | 0.89415 | 0.89415 | 0.0 | 96.18 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 2.11 Comm | 0.0022432 | 0.0022432 | 0.0022432 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0137 | | | 1.47 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763.0 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357412.0 ave 357412 max 357412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357412 Ave neighs/atom = 102.00114 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 = 11 26 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) = 8.936 | 8.936 | 8.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15079.472 0 -15079.472 2.1032525 Loop time of 2.33e-06 on 1 procs for 0 steps with 3504 atoms 171.7% 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 | | 2.33e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12768.0 ave 12768 max 12768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357927.0 ave 357927 max 357927 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 = 357927 Ave neighs/atom = 102.14812 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) = 8.936 | 8.936 | 8.936 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 -15079.472 -15079.472 41.973803 105.5304 8.6291903 2.1032525 2.1032525 49.529851 67.926106 -111.1462 2.2208756 12590.76 Loop time of 2.77e-06 on 1 procs for 0 steps with 3504 atoms 252.7% 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 | | 2.77e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12768.0 ave 12768 max 12768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357927.0 ave 357927 max 357927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715854.0 ave 715854 max 715854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715854 Ave neighs/atom = 204.29623 Neighbor list builds = 0 Dangerous builds = 0 3504 -15079.4720858757 eV 2.22087556319432 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36