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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -37.884233 0.0000000) to (26.788198 37.884233 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9838508 4.8456577 4.0851619 Created 343 atoms using lattice units in orthogonal box = (0.0000000 -37.884233 0.0000000) to (26.788198 37.884233 4.0851619) create_atoms CPU = 0.001 seconds 343 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9838508 4.8456577 4.0851619 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -37.884233 0.0000000) to (26.788198 37.884233 4.0851619) create_atoms CPU = 0.001 seconds 345 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 = 11 29 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 = 688 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 = 11 29 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 -2721.9274 0 -2721.9274 55132.007 76 0 -2860.7577 0 -2860.7577 4245.2281 Loop time of 5.20608 on 1 procs for 76 steps with 688 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2721.92737790595 -2860.75519136838 -2860.75774929124 Force two-norm initial, final = 181.48255 0.24529393 Force max component initial, final = 46.286938 0.049733795 Final line search alpha, max atom move = 1.0000000 0.049733795 Iterations, force evaluations = 76 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1933 | 5.1933 | 5.1933 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058712 | 0.0058712 | 0.0058712 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006935 | | | 0.13 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 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: 39640.0 ave 39640 max 39640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39640 Ave neighs/atom = 57.616279 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -2860.7577 0 -2860.7577 4245.2281 8291.6559 82 0 -2860.9265 0 -2860.9265 -30.101008 8309.6291 Loop time of 0.332031 on 1 procs for 6 steps with 688 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 = -2860.75774929124 -2860.92645030082 -2860.92649654031 Force two-norm initial, final = 71.158261 0.57996804 Force max component initial, final = 70.289046 0.27721127 Final line search alpha, max atom move = 0.00088746981 0.00024601664 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33013 | 0.33013 | 0.33013 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001607 | | | 0.48 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3692.00 ave 3692 max 3692 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: 39628.0 ave 39628 max 39628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39628 Ave neighs/atom = 57.598837 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 = 11 29 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) = 4.009 | 4.009 | 4.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2860.9265 0 -2860.9265 -30.101008 Loop time of 2.367e-06 on 1 procs for 0 steps with 688 atoms 126.7% 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 | | 2.367e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 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: 39620.0 ave 39620 max 39620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39620 Ave neighs/atom = 57.587209 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) = 4.009 | 4.009 | 4.009 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 -2860.9265 -2860.9265 26.778502 76.115029 4.076852 -30.101008 -30.101008 11.051512 -53.693477 -47.661058 2.2843697 351.0839 Loop time of 2.336e-06 on 1 procs for 0 steps with 688 atoms 171.2% 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 | | 2.336e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19810.0 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39620.0 ave 39620 max 39620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39620 Ave neighs/atom = 57.587209 Neighbor list builds = 0 Dangerous builds = 0 688 -2860.92649654031 eV 2.28436972047327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05