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 -48.537865 0.0000000) to (29.721010 48.537865 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4038200 5.5152507 5.9741478 Created 1065 atoms using lattice units in orthogonal box = (0.0000000 -48.537865 0.0000000) to (29.721010 48.537865 8.9612217) create_atoms CPU = 0.002 seconds 1065 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4038200 5.5152507 5.9741478 Created 1065 atoms using lattice units in orthogonal box = (0.0000000 -48.537865 0.0000000) to (29.721010 48.537865 8.9612217) create_atoms CPU = 0.001 seconds 1065 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 = 9 27 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 66 atoms, new total = 2064 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 = 9 27 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) = 6.332 | 6.332 | 6.332 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7952.0011 0 -7952.0011 -6019.8917 711 0 -8107.4855 0 -8107.4855 -91710.168 Loop time of 31.7003 on 1 procs for 711 steps with 2064 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 = -7952.00105208115 -8107.47855764696 -8107.4855281414 Force two-norm initial, final = 10.482130 0.24674712 Force max component initial, final = 2.2377845 0.015350128 Final line search alpha, max atom move = 1.0000000 0.015350128 Iterations, force evaluations = 711 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 99.01 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.35 Comm | 0.090058 | 0.090058 | 0.090058 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1107 | | | 0.35 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263.00 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135914.0 ave 135914 max 135914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135914 Ave neighs/atom = 65.849806 Neighbor list builds = 14 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 : 711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 711 0 -8107.4855 0 -8107.4855 -91710.168 25854.816 753 0 -8198.6317 0 -8198.6317 21222.596 23813.219 Loop time of 1.07576 on 1 procs for 42 steps with 2064 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 = -8107.48552814141 -8198.62685888197 -8198.63166341849 Force two-norm initial, final = 2960.6900 14.497010 Force max component initial, final = 2154.0540 8.8465036 Final line search alpha, max atom move = 0.00030283101 0.0026789956 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 97.44 Neigh | 0.008447 | 0.008447 | 0.008447 | 0.0 | 0.79 Comm | 0.0028802 | 0.0028802 | 0.0028802 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01621 | | | 1.51 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7541.00 ave 7541 max 7541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148056.0 ave 148056 max 148056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148056 Ave neighs/atom = 71.732558 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 = 8 27 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) = 6.217 | 6.217 | 6.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8198.6317 0 -8198.6317 21222.596 Loop time of 2.203e-06 on 1 procs for 0 steps with 2064 atoms 227.0% 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 | | 2.203e-06 | | |100.00 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7619.00 ave 7619 max 7619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149149.0 ave 149149 max 149149 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 = 149149 Ave neighs/atom = 72.262112 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) = 6.217 | 6.217 | 6.217 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 -8198.6317 -8198.6317 28.536304 97.075729 8.5962637 21222.596 21222.596 -571.47609 63679.441 559.82324 2.3340618 4724.2469 Loop time of 2.653e-06 on 1 procs for 0 steps with 2064 atoms 226.2% 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 | | 2.653e-06 | | |100.00 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7619.00 ave 7619 max 7619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149149.0 ave 149149 max 149149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298298.0 ave 298298 max 298298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298298 Ave neighs/atom = 144.52422 Neighbor list builds = 0 Dangerous builds = 0 2064 -8198.63166341849 eV 2.3340617901125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33