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_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -44.208315 0.0000000) to (54.139427 44.208315 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914519 5.4498892 5.9741478 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -44.208315 0.0000000) to (54.139427 44.208315 8.9612217) create_atoms CPU = 0.002 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914519 5.4498892 5.9741478 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -44.208315 0.0000000) to (54.139427 44.208315 8.9612217) create_atoms CPU = 0.002 seconds 1757 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 59 atoms, new total = 3455 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_731771351835_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.302 | 7.302 | 7.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13291.976 0 -13291.976 1173.1775 437 0 -13525.338 0 -13525.338 -59786.815 Loop time of 30.7614 on 1 procs for 437 steps with 3455 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 = -13291.9764554947 -13525.325267031 -13525.3376308992 Force two-norm initial, final = 59.541057 0.35185888 Force max component initial, final = 6.5803876 0.029415771 Final line search alpha, max atom move = 1.0000000 0.029415771 Iterations, force evaluations = 437 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.438 | 30.438 | 30.438 | 0.0 | 98.95 Neigh | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.46 Comm | 0.076405 | 0.076405 | 0.076405 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1062 | | | 0.35 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10045.0 ave 10045 max 10045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235414.0 ave 235414 max 235414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235414 Ave neighs/atom = 68.137192 Neighbor list builds = 11 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 : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.305 | 7.305 | 7.305 Mbytes Step Temp E_pair E_mol TotEng Press Volume 437 0 -13525.338 0 -13525.338 -59786.815 42895.807 466 0 -13555.928 0 -13555.928 -13053.991 41404.475 Loop time of 1.16716 on 1 procs for 29 steps with 3455 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 = -13525.3376308991 -13555.9238627636 -13555.9276361602 Force two-norm initial, final = 2156.6957 7.4850518 Force max component initial, final = 1899.6664 4.3037125 Final line search alpha, max atom move = 0.00010796703 0.00046465905 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 97.37 Neigh | 0.012233 | 0.012233 | 0.012233 | 0.0 | 1.05 Comm | 0.0025716 | 0.0025716 | 0.0025716 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01591 | | | 1.36 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10161.0 ave 10161 max 10161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240761.0 ave 240761 max 240761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240761 Ave neighs/atom = 69.684805 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) 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) = 7.187 | 7.187 | 7.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13555.928 0 -13555.928 -13053.991 Loop time of 1.709e-06 on 1 procs for 0 steps with 3455 atoms 175.5% 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 | | 1.709e-06 | | |100.00 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10165.0 ave 10165 max 10165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242465.0 ave 242465 max 242465 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 = 242465 Ave neighs/atom = 70.178003 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) = 7.187 | 7.187 | 7.187 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 -13555.928 -13555.928 52.619932 88.416631 8.8994474 -13053.991 -13053.991 161.86127 -39335.523 11.689785 2.2664587 7655.3253 Loop time of 2.132e-06 on 1 procs for 0 steps with 3455 atoms 187.6% 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 | | 2.132e-06 | | |100.00 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10165.0 ave 10165 max 10165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242465.0 ave 242465 max 242465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484930.0 ave 484930 max 484930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484930 Ave neighs/atom = 140.35601 Neighbor list builds = 0 Dangerous builds = 0 3455 -13555.9276361602 eV 2.26645869571095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32