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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -53.770420 0.0000000) to (19.009421 53.770420 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9283684 5.9740847 5.1737091 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -53.770420 0.0000000) to (19.009421 53.770420 5.1737091) create_atoms CPU = 0.001 seconds 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9283684 5.9740847 5.1737091 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -53.770420 0.0000000) to (19.009421 53.770420 5.1737091) create_atoms CPU = 0.001 seconds 434 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 = 6 30 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 14 atoms, new total = 854 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_237089298463_001#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 = 6 30 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) = 5.359 | 5.359 | 5.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3388.1581 0 -3388.1581 -633.97566 767 0 -3458.453 0 -3458.453 -75941.726 Loop time of 12.5209 on 1 procs for 767 steps with 854 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 = -3388.15813918202 -3458.44977508667 -3458.45296969153 Force two-norm initial, final = 21.605824 0.17847195 Force max component initial, final = 6.6228940 0.020154792 Final line search alpha, max atom move = 1.0000000 0.020154792 Iterations, force evaluations = 767 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 98.74 Neigh | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.32 Comm | 0.067648 | 0.067648 | 0.067648 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04985 | | | 0.40 Nlocal: 854.000 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57154.0 ave 57154 max 57154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57154 Ave neighs/atom = 66.925059 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 : 767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.361 | 5.361 | 5.361 Mbytes Step Temp E_pair E_mol TotEng Press Volume 767 0 -3458.453 0 -3458.453 -75941.726 10576.557 813 0 -3477.1336 0 -3477.1336 -6217.6269 10049.506 Loop time of 0.43476 on 1 procs for 46 steps with 854 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 = -3458.45296969153 -3477.13172612024 -3477.13362368917 Force two-norm initial, final = 798.58121 3.6266466 Force max component initial, final = 698.84312 2.5816262 Final line search alpha, max atom move = 0.00014130217 0.00036478939 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020784 | 0.0020784 | 0.0020784 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009856 | | | 2.27 Nlocal: 854.000 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57094.0 ave 57094 max 57094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57094 Ave neighs/atom = 66.854801 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 = 6 30 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) = 5.244 | 5.244 | 5.244 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3477.1336 0 -3477.1336 -6217.6269 Loop time of 1.831e-06 on 1 procs for 0 steps with 854 atoms 218.5% 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 | | 1.831e-06 | | |100.00 Nlocal: 854.000 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5900.00 ave 5900 max 5900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60442.0 ave 60442 max 60442 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 = 60442 Ave neighs/atom = 70.775176 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) = 5.244 | 5.244 | 5.244 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 -3477.1336 -3477.1336 18.848608 107.54084 4.9578342 -6217.6269 -6217.6269 -408.10264 -18013.55 -231.22786 2.2941758 2602.5994 Loop time of 1.877e-06 on 1 procs for 0 steps with 854 atoms 213.1% 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 | | 1.877e-06 | | |100.00 Nlocal: 854.000 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5900.00 ave 5900 max 5900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60442.0 ave 60442 max 60442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120884.0 ave 120884 max 120884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120884 Ave neighs/atom = 141.55035 Neighbor list builds = 0 Dangerous builds = 0 854 -3477.13362368917 eV 2.29417575656564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13