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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6473074 3.6473074 3.6473074 Created orthogonal box = (0.0000000 -43.767689 0.0000000) to (15.474215 43.767689 5.1580716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1580716 6.0788456 5.1580716 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.767689 0.0000000) to (15.474215 43.767689 5.1580716) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1580716 6.0788456 5.1580716 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.767689 0.0000000) to (15.474215 43.767689 5.1580716) create_atoms CPU = 0.001 seconds 292 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 33 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 576 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_473463498269_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2333.1055 0 -2333.1055 22836.216 22 0 -2378.4913 0 -2378.4913 6674.2473 Loop time of 0.835581 on 1 procs for 22 steps with 576 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 = -2333.10551903861 -2378.48898703016 -2378.49126580985 Force two-norm initial, final = 69.665912 0.29602282 Force max component initial, final = 13.640146 0.056466963 Final line search alpha, max atom move = 1.0000000 0.056466963 Iterations, force evaluations = 22 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83383 | 0.83383 | 0.83383 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080437 | 0.00080437 | 0.00080437 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009486 | | | 0.11 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694.00 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31072.0 ave 31072 max 31072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31072 Ave neighs/atom = 53.944444 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2378.4913 0 -2378.4913 6674.2473 6986.8205 29 0 -2378.688 0 -2378.688 -321.99217 7015.5619 Loop time of 0.186536 on 1 procs for 7 steps with 576 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 = -2378.49126580985 -2378.68685776511 -2378.68797202419 Force two-norm initial, final = 68.458081 2.5948602 Force max component initial, final = 66.603417 1.9198118 Final line search alpha, max atom move = 0.00038389631 0.00073700866 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18512 | 0.18512 | 0.18512 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019872 | 0.00019872 | 0.00019872 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001219 | | | 0.65 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702.00 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30880.0 ave 30880 max 30880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30880 Ave neighs/atom = 53.611111 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 3.995 | 3.995 | 3.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2378.688 0 -2378.688 -321.99217 Loop time of 1.709e-06 on 1 procs for 0 steps with 576 atoms 175.5% 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 | | 1.709e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702.00 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30856.0 ave 30856 max 30856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30856 Ave neighs/atom = 53.569444 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) = 3.995 | 3.995 | 3.995 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 -2378.688 -2378.688 15.432161 88.063373 5.1622662 -321.99217 -321.99217 -437.24483 -243.53858 -285.19311 2.3443169 207.48497 Loop time of 1.443e-06 on 1 procs for 0 steps with 576 atoms 138.6% 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 | | 1.443e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702.00 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428.0 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30856.0 ave 30856 max 30856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30856 Ave neighs/atom = 53.569444 Neighbor list builds = 0 Dangerous builds = 0 576 -2378.68797202419 eV 2.34431694009156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01