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 -29.406580 0.0000000) to (20.793592 29.406580 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6207982 3.8119640 4.0017286 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -29.406580 0.0000000) to (20.793592 29.406580 4.0017286) create_atoms CPU = 0.002 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6207982 3.8119640 4.0017286 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -29.406580 0.0000000) to (20.793592 29.406580 4.0017286) create_atoms CPU = 0.001 seconds 218 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 = 6 15 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 2 atoms, new total = 432 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 = 6 15 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) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1491.7637 0 -1491.7637 91963.929 58 0 -1874.0533 0 -1874.0533 6264.8537 Loop time of 0.978403 on 1 procs for 58 steps with 432 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 = -1491.76368518057 -1874.05175259293 -1874.05331711598 Force two-norm initial, final = 283.12084 0.12756472 Force max component initial, final = 86.447402 0.013868572 Final line search alpha, max atom move = 1.0000000 0.013868572 Iterations, force evaluations = 58 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95753 | 0.95753 | 0.95753 | 0.0 | 97.87 Neigh | 0.0048692 | 0.0048692 | 0.0048692 | 0.0 | 0.50 Comm | 0.0087256 | 0.0087256 | 0.0087256 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00728 | | | 0.74 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39594.0 ave 39594 max 39594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39594 Ave neighs/atom = 91.652778 Neighbor list builds = 1 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1874.0533 0 -1874.0533 6264.8537 4893.8613 61 0 -1874.0906 0 -1874.0906 0.97112197 4912.3242 Loop time of 0.0694169 on 1 procs for 3 steps with 432 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 = -1874.05331711598 -1874.09032657206 -1874.09056336475 Force two-norm initial, final = 33.443571 0.19155991 Force max component initial, final = 22.408778 0.053413550 Final line search alpha, max atom move = 0.00093030402 4.9690840e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067153 | 0.067153 | 0.067153 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056185 | 0.00056185 | 0.00056185 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001702 | | | 2.45 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39446.0 ave 39446 max 39446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39446 Ave neighs/atom = 91.310185 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 = 6 15 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) = 6.713 | 6.713 | 6.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1874.0906 0 -1874.0906 0.97112197 Loop time of 6.886e-06 on 1 procs for 0 steps with 432 atoms 174.3% 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 | | 6.886e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39380.0 ave 39380 max 39380 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 = 39380 Ave neighs/atom = 91.157407 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) = 6.713 | 6.713 | 6.713 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 -1874.0906 -1874.0906 20.817868 58.918718 4.0049535 0.97112197 0.97112197 -17.441407 3.0090983 17.345675 2.266363 316.48443 Loop time of 7.167e-06 on 1 procs for 0 steps with 432 atoms 237.2% 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 | | 7.167e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39380.0 ave 39380 max 39380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78760.0 ave 78760 max 78760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78760 Ave neighs/atom = 182.31481 Neighbor list builds = 0 Dangerous builds = 0 432 -1874.09056336475 eV 2.26636298134553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01