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 -53.192319 0.0000000) to (37.610159 53.192319 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9384461 5.1322523 4.9815872 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.192319 0.0000000) to (37.610159 53.192319 4.9815872) create_atoms CPU = 0.002 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9384461 5.1322523 4.9815872 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.192319 0.0000000) to (37.610159 53.192319 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 32 atoms, new total = 1800 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) = 8.021 | 8.021 | 8.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7658.099 0 -7658.099 -2929.7982 339 0 -7755.3643 0 -7755.3643 -26791.18 Loop time of 13.7791 on 1 procs for 339 steps with 1800 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7658.09896159092 -7755.35686204151 -7755.36433808759 Force two-norm initial, final = 13.590659 0.27464068 Force max component initial, final = 2.1302146 0.065573361 Final line search alpha, max atom move = 0.79258111 0.051972207 Iterations, force evaluations = 339 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 98.85 Neigh | 0.04458 | 0.04458 | 0.04458 | 0.0 | 0.32 Comm | 0.064382 | 0.064382 | 0.064382 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04962 | | | 0.36 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10945.0 ave 10945 max 10945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184240.0 ave 184240 max 184240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184240 Ave neighs/atom = 102.35556 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 : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.022 | 8.022 | 8.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339 0 -7755.3643 0 -7755.3643 -26791.18 19932.044 357 0 -7761.16 0 -7761.16 4818.2227 19618.34 Loop time of 0.462831 on 1 procs for 18 steps with 1800 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7755.36433808759 -7761.1599083603 -7761.16001139569 Force two-norm initial, final = 730.36578 2.2909715 Force max component initial, final = 697.00286 1.2468679 Final line search alpha, max atom move = 0.00067456142 0.00084108896 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45312 | 0.45312 | 0.45312 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016378 | 0.0016378 | 0.0016378 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008068 | | | 1.74 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10918.0 ave 10918 max 10918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184180.0 ave 184180 max 184180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184180 Ave neighs/atom = 102.32222 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) = 7.649 | 7.649 | 7.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7761.16 0 -7761.16 4818.2227 Loop time of 1.572e-06 on 1 procs for 0 steps with 1800 atoms 190.8% 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 | | 1.572e-06 | | |100.00 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11107.0 ave 11107 max 11107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185598.0 ave 185598 max 185598 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 = 185598 Ave neighs/atom = 103.11000 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) = 7.649 | 7.649 | 7.649 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 -7761.16 -7761.16 37.641984 106.38464 4.8990383 4818.2227 4818.2227 74.213614 14280.314 100.14093 2.2937775 6866.2464 Loop time of 1.854e-06 on 1 procs for 0 steps with 1800 atoms 161.8% 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 | | 1.854e-06 | | |100.00 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11107.0 ave 11107 max 11107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185598.0 ave 185598 max 185598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371196.0 ave 371196 max 371196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371196 Ave neighs/atom = 206.22000 Neighbor list builds = 0 Dangerous builds = 0 1800 -7761.16001139569 eV 2.29377753369808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14