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 -39.282703 0.0000000) to (19.641351 39.282703 3.6473074) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7410158 4.7410158 3.6473074 Created 232 atoms using lattice units in orthogonal box = (0.0000000 -39.282703 0.0000000) to (19.641351 39.282703 3.6473074) create_atoms CPU = 0.001 seconds 232 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7410158 4.7410158 3.6473074 Created 234 atoms using lattice units in orthogonal box = (0.0000000 -39.282703 0.0000000) to (19.641351 39.282703 3.6473074) create_atoms CPU = 0.000 seconds 234 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 = 8 30 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 = 466 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 = 8 30 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) = 4.323 | 4.323 | 4.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1717.9526 0 -1717.9526 103127.9 71 0 -1921.7876 0 -1921.7876 17145.104 Loop time of 2.40523 on 1 procs for 71 steps with 466 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 = -1717.95264914147 -1921.78607491835 -1921.78762310217 Force two-norm initial, final = 543.96476 0.14212080 Force max component initial, final = 224.50174 0.027575367 Final line search alpha, max atom move = 1.0000000 0.027575367 Iterations, force evaluations = 71 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3984 | 2.3984 | 2.3984 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003348 | 0.003348 | 0.003348 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003443 | | | 0.14 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2810.00 ave 2810 max 2810 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: 25228.0 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 54.137339 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.323 | 4.323 | 4.323 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -1921.7876 0 -1921.7876 17145.104 5628.2721 80 0 -1922.1915 0 -1922.1915 -31.895791 5685.7567 Loop time of 0.198431 on 1 procs for 9 steps with 466 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 = -1921.78762310217 -1922.19138021718 -1922.19145596485 Force two-norm initial, final = 109.16688 0.55862944 Force max component initial, final = 83.822158 0.14447465 Final line search alpha, max atom move = 0.00088744414 0.00012821318 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19709 | 0.19709 | 0.19709 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023438 | 0.00023438 | 0.00023438 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001104 | | | 0.56 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2380.00 ave 2380 max 2380 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: 24928.0 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 53.493562 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 = 8 30 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) = 3.951 | 3.951 | 3.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1922.1915 0 -1922.1915 -31.895791 Loop time of 1.425e-06 on 1 procs for 0 steps with 466 atoms 140.4% 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 | | 1.425e-06 | | |100.00 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2383.00 ave 2383 max 2383 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: 24904.0 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 53.442060 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) = 3.951 | 3.951 | 3.951 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 -1922.1915 -1922.1915 19.623507 79.192121 3.6587242 -31.895791 -31.895791 -17.120248 -39.154077 -39.413047 2.2896578 114.35598 Loop time of 1.355e-06 on 1 procs for 0 steps with 466 atoms 221.4% 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 | | 1.355e-06 | | |100.00 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2383.00 ave 2383 max 2383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12452.0 ave 12452 max 12452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24904.0 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 53.442060 Neighbor list builds = 0 Dangerous builds = 0 466 -1922.19145596485 eV 2.28965780140417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02