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 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9384461 6.0653891 4.9815872 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9384461 6.0653891 4.9815872 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) create_atoms CPU = 0.002 seconds 916 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 = 10 26 2 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 = 1828 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 = 10 26 2 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) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7424.7858 0 -7424.7858 57736.422 320 0 -7887.6237 0 -7887.6237 4219.7432 Loop time of 14.5442 on 1 procs for 320 steps with 1828 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 = -7424.78577558557 -7887.61602643148 -7887.62365714159 Force two-norm initial, final = 464.63306 0.28812338 Force max component initial, final = 74.983870 0.027808543 Final line search alpha, max atom move = 1.0000000 0.027808543 Iterations, force evaluations = 320 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 98.88 Neigh | 0.044279 | 0.044279 | 0.044279 | 0.0 | 0.30 Comm | 0.067244 | 0.067244 | 0.067244 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05102 | | | 0.35 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11102.0 ave 11102 max 11102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187304.0 ave 187304 max 187304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187304 Ave neighs/atom = 102.46389 Neighbor list builds = 5 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -7887.6237 0 -7887.6237 4219.7432 19930.724 324 0 -7887.819 0 -7887.819 -157.32951 19969.15 Loop time of 0.167851 on 1 procs for 4 steps with 1828 atoms 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7887.62365714159 -7887.81479762752 -7887.81898747038 Force two-norm initial, final = 123.86212 6.4194148 Force max component initial, final = 109.29031 5.9087424 Final line search alpha, max atom move = 4.0338277e-05 0.00023834849 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16513 | 0.16513 | 0.16513 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048574 | 0.00048574 | 0.00048574 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002236 | | | 1.33 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11114.0 ave 11114 max 11114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187334.0 ave 187334 max 187334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187334 Ave neighs/atom = 102.48031 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 = 10 26 2 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) = 7.644 | 7.644 | 7.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7887.819 0 -7887.819 -157.32951 Loop time of 1.679e-06 on 1 procs for 0 steps with 1828 atoms 178.7% 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 | | 1.679e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084.0 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187092.0 ave 187092 max 187092 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 = 187092 Ave neighs/atom = 102.34792 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) = 7.644 | 7.644 | 7.644 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 -7887.819 -7887.819 37.72847 106.2027 4.9837336 -157.32951 -157.32951 141.45167 -139.16228 -474.27793 2.2928893 6428.4207 Loop time of 2.285e-06 on 1 procs for 0 steps with 1828 atoms 218.8% 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 | | 2.285e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084.0 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187092.0 ave 187092 max 187092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374184.0 ave 374184 max 374184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374184 Ave neighs/atom = 204.69584 Neighbor list builds = 0 Dangerous builds = 0 1828 -7887.81898747038 eV 2.29288931633246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15