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 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0851619 4.8144095 4.0851619 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0851619 4.8144095 4.0851619 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) create_atoms CPU = 0.001 seconds 146 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 = 5 26 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 = 290 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 = 5 26 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) = 4.285 | 4.285 | 4.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -979.0462 0 -979.0462 172212.09 79 0 -1202.9902 0 -1202.9902 20143.398 Loop time of 2.11381 on 1 procs for 79 steps with 290 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -979.046198468227 -1202.98906462072 -1202.99022555994 Force two-norm initial, final = 611.12292 0.14484690 Force max component initial, final = 188.37712 0.027708633 Final line search alpha, max atom move = 1.0000000 0.027708633 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1063 | 2.1063 | 2.1063 | 0.0 | 99.65 Neigh | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.08 Comm | 0.003104 | 0.003104 | 0.003104 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00275 | | | 0.13 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210.00 ave 2210 max 2210 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: 16708.0 ave 16708 max 16708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16708 Ave neighs/atom = 57.613793 Neighbor list builds = 1 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.286 | 4.286 | 4.286 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -1202.9902 0 -1202.9902 20143.398 3470.9257 92 0 -1203.4826 0 -1203.4826 -302.90366 3509.0468 Loop time of 0.220408 on 1 procs for 13 steps with 290 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 = -1202.99022555994 -1203.4822021193 -1203.48257869657 Force two-norm initial, final = 92.841638 1.5653839 Force max component initial, final = 87.000830 0.95475594 Final line search alpha, max atom move = 0.00092467524 0.00088283918 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21889 | 0.21889 | 0.21889 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027792 | 0.00027792 | 0.00027792 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001242 | | | 0.56 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222.00 ave 2222 max 2222 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: 16728.0 ave 16728 max 16728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16728 Ave neighs/atom = 57.682759 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 = 5 27 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) = 3.917 | 3.917 | 3.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1203.4826 0 -1203.4826 -302.90366 Loop time of 1.589e-06 on 1 procs for 0 steps with 290 atoms 125.9% 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 | | 1.589e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206.00 ave 2206 max 2206 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: 16700.0 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16700 Ave neighs/atom = 57.586207 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) = 3.917 | 3.917 | 3.917 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 -1203.4826 -1203.4826 12.24988 70.144629 4.0837853 -302.90366 -302.90366 -133.1789 -339.75218 -435.7799 2.2739484 244.35726 Loop time of 1.356e-06 on 1 procs for 0 steps with 290 atoms 147.5% 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 | | 1.356e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206.00 ave 2206 max 2206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8350.00 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16700.0 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16700 Ave neighs/atom = 57.586207 Neighbor list builds = 0 Dangerous builds = 0 290 -1203.48257869657 eV 2.27394842934694 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02