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 -47.418328 0.0000000) to (27.376985 47.418328 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8664967 5.6450391 6.3365406 Created 672 atoms using lattice units in orthogonal box = (0.0000000 -47.418328 0.0000000) to (27.376985 47.418328 6.3365406) create_atoms CPU = 0.002 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8664967 5.6450391 6.3365406 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -47.418328 0.0000000) to (27.376985 47.418328 6.3365406) create_atoms CPU = 0.001 seconds 676 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 = 8 26 2 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 4 atoms, new total = 1344 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 = 8 26 2 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) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5074.6572 0 -5074.6572 35032.089 656 0 -5284.7567 0 -5284.7567 -55053.644 Loop time of 18.9733 on 1 procs for 656 steps with 1344 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5074.65722528367 -5284.75239169925 -5284.75665903794 Force two-norm initial, final = 271.72165 0.22273267 Force max component initial, final = 81.954730 0.052154652 Final line search alpha, max atom move = 1.0000000 0.052154652 Iterations, force evaluations = 656 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.77 Neigh | 0.061199 | 0.061199 | 0.061199 | 0.0 | 0.32 Comm | 0.091905 | 0.091905 | 0.091905 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08017 | | | 0.42 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6497.00 ave 6497 max 6497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91439.0 ave 91439 max 91439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91439 Ave neighs/atom = 68.034970 Neighbor list builds = 12 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 : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.469 | 5.469 | 5.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 656 0 -5284.7567 0 -5284.7567 -55053.644 16451.825 687 0 -5299.4508 0 -5299.4508 33.135466 15830.717 Loop time of 0.506286 on 1 procs for 31 steps with 1344 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 = -5284.75665903794 -5299.44923797813 -5299.45080193043 Force two-norm initial, final = 1032.1344 4.8529630 Force max component initial, final = 831.35367 2.9995051 Final line search alpha, max atom move = 0.00032256574 0.00096753758 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 95.44 Neigh | 0.010212 | 0.010212 | 0.010212 | 0.0 | 2.02 Comm | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01073 | | | 2.12 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555.00 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95245.0 ave 95245 max 95245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95245 Ave neighs/atom = 70.866815 Neighbor list builds = 2 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 26 2 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) = 5.349 | 5.349 | 5.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5299.4508 0 -5299.4508 33.135466 Loop time of 2.423e-06 on 1 procs for 0 steps with 1344 atoms 165.1% 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 | | 2.423e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537.00 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95427.0 ave 95427 max 95427 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 = 95427 Ave neighs/atom = 71.002232 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) = 5.349 | 5.349 | 5.349 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 -5299.4508 -5299.4508 27.251625 91.957594 6.3171411 33.135466 33.135466 -72.565947 294.35455 -122.3822 2.2361443 4088.2408 Loop time of 3.807e-06 on 1 procs for 0 steps with 1344 atoms 210.1% 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 | | 3.807e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537.00 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95427.0 ave 95427 max 95427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190854.0 ave 190854 max 190854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190854 Ave neighs/atom = 142.00446 Neighbor list builds = 0 Dangerous builds = 0 1344 -5299.45080193043 eV 2.23614426496762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19