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 -72.435586 0.0000000) to (44.355316 72.435586 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1295263 5.1737091 5.9740847 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.435586 0.0000000) to (44.355316 72.435586 8.9611270) create_atoms CPU = 0.003 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1295263 5.1737091 5.9740847 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.435586 0.0000000) to (44.355316 72.435586 8.9611270) create_atoms CPU = 0.003 seconds 2358 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 = 13 40 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 36 atoms, new total = 4680 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 = 13 40 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) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18618.729 0 -18618.729 1418.2728 1149 0 -18939.886 0 -18939.886 -62839.344 Loop time of 135.665 on 1 procs for 1149 steps with 4680 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 = -18618.7285047026 -18939.871245567 -18939.8855390797 Force two-norm initial, final = 54.707984 0.37631288 Force max component initial, final = 8.4803953 0.040997553 Final line search alpha, max atom move = 0.56952619 0.023349180 Iterations, force evaluations = 1149 2275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.52 | 134.52 | 134.52 | 0.0 | 99.16 Neigh | 0.33528 | 0.33528 | 0.33528 | 0.0 | 0.25 Comm | 0.33599 | 0.33599 | 0.33599 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4713 | | | 0.35 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13214.0 ave 13214 max 13214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323514.0 ave 323514 max 323514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323514 Ave neighs/atom = 69.126923 Neighbor list builds = 17 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 : 1149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1149 0 -18939.886 0 -18939.886 -62839.344 57582.468 1197 0 -19002.997 0 -19002.997 -23840.896 56051.011 Loop time of 5.07333 on 1 procs for 48 steps with 4680 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 = -18939.8855390797 -19002.9903765228 -19002.9971015054 Force two-norm initial, final = 2991.2950 4.4508778 Force max component initial, final = 2980.2453 2.5958697 Final line search alpha, max atom move = 3.3903530e-05 8.8009146e-05 Iterations, force evaluations = 48 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9524 | 4.9524 | 4.9524 | 0.0 | 97.62 Neigh | 0.034965 | 0.034965 | 0.034965 | 0.0 | 0.69 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07467 | | | 1.47 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13272.0 ave 13272 max 13272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331626.0 ave 331626 max 331626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331626 Ave neighs/atom = 70.860256 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 = 12 40 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19002.997 0 -19002.997 -23840.896 Loop time of 3.562e-06 on 1 procs for 0 steps with 4680 atoms 168.4% 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 | | 3.562e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13210.0 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330182.0 ave 330182 max 330182 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 = 330182 Ave neighs/atom = 70.551709 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) = 11.93 | 11.93 | 11.93 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 -19002.997 -19002.997 42.436058 144.87117 9.1173043 -23840.896 -23840.896 -70.990323 -71509.393 57.695127 2.3137883 6281.5627 Loop time of 3.921e-06 on 1 procs for 0 steps with 4680 atoms 204.0% 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 | | 3.921e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13210.0 ave 13210 max 13210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330182.0 ave 330182 max 330182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660364.0 ave 660364 max 660364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660364 Ave neighs/atom = 141.10342 Neighbor list builds = 0 Dangerous builds = 0 4680 -19002.9971015054 eV 2.31378833228263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:22