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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -49.124653 0.0000000) to (24.562327 49.124653 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9830800 3.9830800 2.8553125 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -49.124653 0.0000000) to (24.562327 49.124653 2.8553125) create_atoms CPU = 0.001 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9830800 3.9830800 2.8553125 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -49.124653 0.0000000) to (24.562327 49.124653 2.8553125) create_atoms CPU = 0.000 seconds 298 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 = 7 27 1 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 0 atoms, new total = 594 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 = 7 27 1 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) = 5.283 | 5.283 | 5.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2094.7287 0 -2094.7287 121562.2 39 0 -2373.9999 0 -2373.9999 10254.464 Loop time of 0.447799 on 1 procs for 39 steps with 594 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2094.72866170651 -2373.99803133752 -2373.99993601692 Force two-norm initial, final = 896.63984 0.15852795 Force max component initial, final = 305.44353 0.030435146 Final line search alpha, max atom move = 1.0000000 0.030435146 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44196 | 0.44196 | 0.44196 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035031 | 0.0035031 | 0.0035031 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002338 | | | 0.52 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916.00 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40600.0 ave 40600 max 40600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40600 Ave neighs/atom = 68.350168 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.284 | 5.284 | 5.284 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -2373.9999 0 -2373.9999 10254.464 6890.5301 48 0 -2374.3091 0 -2374.3091 68.225338 6930.8429 Loop time of 0.0791397 on 1 procs for 9 steps with 594 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 = -2373.99993601692 -2374.3089221059 -2374.30910143758 Force two-norm initial, final = 93.687808 0.95309732 Force max component initial, final = 87.449841 0.85536387 Final line search alpha, max atom move = 0.00041959397 0.00035890552 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076146 | 0.076146 | 0.076146 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054628 | 0.00054628 | 0.00054628 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002448 | | | 3.09 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926.00 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40712.0 ave 40712 max 40712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40712 Ave neighs/atom = 68.538721 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 28 1 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2374.3091 0 -2374.3091 68.225338 Loop time of 2.098e-06 on 1 procs for 0 steps with 594 atoms 143.0% 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 | | 2.098e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926.00 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40634.0 ave 40634 max 40634 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 = 40634 Ave neighs/atom = 68.407407 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) = 5.165 | 5.165 | 5.165 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 -2374.3091 -2374.3091 24.552275 99.004119 2.8512878 68.225338 68.225338 197.65028 -40.489509 47.515241 2.2574832 209.79472 Loop time of 2.493e-06 on 1 procs for 0 steps with 594 atoms 200.6% 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 | | 2.493e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926.00 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40634.0 ave 40634 max 40634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81268.0 ave 81268 max 81268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81268 Ave neighs/atom = 136.81481 Neighbor list builds = 0 Dangerous builds = 0 594 -2374.30910143758 eV 2.25748316175463 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00