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 -44.967025 0.0000000) to (15.898244 44.967025 5.1580716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8572479 4.7333711 5.1580716 Created 304 atoms using lattice units in orthogonal box = (0.0000000 -44.967025 0.0000000) to (15.898244 44.967025 5.1580716) create_atoms CPU = 0.001 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8572479 4.7333711 5.1580716 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -44.967025 0.0000000) to (15.898244 44.967025 5.1580716) create_atoms CPU = 0.001 seconds 306 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 34 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 0 atoms, new total = 610 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 34 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) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2370.6799 0 -2370.6799 64852.55 48 0 -2521.3124 0 -2521.3124 10655.482 Loop time of 2.1161 on 1 procs for 48 steps with 610 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 = -2370.67994558075 -2521.31031091426 -2521.31237339655 Force two-norm initial, final = 283.32600 0.16048904 Force max component initial, final = 81.364601 0.019839210 Final line search alpha, max atom move = 1.0000000 0.019839210 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027576 | 0.0027576 | 0.0027576 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003493 | | | 0.17 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846.00 ave 2846 max 2846 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: 32964.0 ave 32964 max 32964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32964 Ave neighs/atom = 54.039344 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -2521.3124 0 -2521.3124 10655.482 7374.9772 54 0 -2521.5121 0 -2521.5121 -5.4835064 7422.4328 Loop time of 0.204634 on 1 procs for 6 steps with 610 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 = -2521.31237339655 -2521.51162390158 -2521.51208938691 Force two-norm initial, final = 88.032364 0.36521207 Force max component initial, final = 60.910819 0.14437480 Final line search alpha, max atom move = 0.00019293465 2.7854901e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2033 | 0.2033 | 0.2033 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000213 | 0.000213 | 0.000213 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001117 | | | 0.55 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2858.00 ave 2858 max 2858 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: 32884.0 ave 32884 max 32884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32884 Ave neighs/atom = 53.908197 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 34 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) = 4.005 | 4.005 | 4.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2521.5121 0 -2521.5121 -5.4835064 Loop time of 2.516e-06 on 1 procs for 0 steps with 610 atoms 238.5% 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 | | 2.516e-06 | | |100.00 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846.00 ave 2846 max 2846 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: 32848.0 ave 32848 max 32848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32848 Ave neighs/atom = 53.849180 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) = 4.005 | 4.005 | 4.005 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 -2521.5121 -2521.5121 15.932607 90.378292 5.1546039 -5.4835064 -5.4835064 23.106467 -8.4137746 -31.143212 2.3361989 317.09029 Loop time of 2.122e-06 on 1 procs for 0 steps with 610 atoms 188.5% 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 | | 2.122e-06 | | |100.00 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846.00 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16424.0 ave 16424 max 16424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32848.0 ave 32848 max 32848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32848 Ave neighs/atom = 53.849180 Neighbor list builds = 0 Dangerous builds = 0 610 -2521.51208938691 eV 2.33619887269376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03