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_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8598780 2.8598780 2.8598780 Created orthogonal box = (0.0000000 -37.940569 0.0000000) to (13.414017 37.940569 4.0444782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8778242 4.3114282 4.0444782 Created 176 atoms using lattice units in orthogonal box = (0.0000000 -37.940569 0.0000000) to (13.414017 37.940569 4.0444782) create_atoms CPU = 0.001 seconds 176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8778242 4.3114282 4.0444782 Created 178 atoms using lattice units in orthogonal box = (0.0000000 -37.940569 0.0000000) to (13.414017 37.940569 4.0444782) create_atoms CPU = 0.000 seconds 178 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXro71CF/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 28 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 = 354 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_958863895234_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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 28 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) = 4.303 | 4.303 | 4.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1421.2369 0 -1421.2369 102585.35 42 0 -1530.5944 0 -1530.5944 18244.873 Loop time of 1.39137 on 1 procs for 42 steps with 354 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1421.23686030524 -1530.59307670935 -1530.59437040935 Force two-norm initial, final = 399.66431 0.12180686 Force max component initial, final = 191.56030 0.018305728 Final line search alpha, max atom move = 1.0000000 0.018305728 Iterations, force evaluations = 42 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 99.59 Neigh | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.14 Comm | 0.001702 | 0.001702 | 0.001702 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002094 | | | 0.15 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199.00 ave 2199 max 2199 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: 20524.0 ave 20524 max 20524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20524 Ave neighs/atom = 57.977401 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1530.5944 0 -1530.5944 18244.873 4116.7564 55 0 -1531.0587 0 -1531.0587 80.851603 4158.9525 Loop time of 0.281518 on 1 procs for 13 steps with 354 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 = -1530.59437040935 -1531.05861525293 -1531.05868273447 Force two-norm initial, final = 92.053615 0.58470973 Force max component initial, final = 82.050263 0.42303203 Final line search alpha, max atom move = 0.0026047283 0.0011018835 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27984 | 0.27984 | 0.27984 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027999 | 0.00027999 | 0.00027999 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001396 | | | 0.50 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203.00 ave 2203 max 2203 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: 20464.0 ave 20464 max 20464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20464 Ave neighs/atom = 57.807910 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 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) = 3.934 | 3.934 | 3.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1531.0587 0 -1531.0587 80.851603 Loop time of 1.918e-06 on 1 procs for 0 steps with 354 atoms 156.4% 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 | | 1.918e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211.00 ave 2211 max 2211 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: 20432.0 ave 20432 max 20432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20432 Ave neighs/atom = 57.717514 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) = 3.934 | 3.934 | 3.934 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 -1531.0587 -1531.0587 13.400941 76.799446 4.0410161 80.851603 80.851603 42.26779 37.459525 162.82749 2.2792706 222.5717 Loop time of 1.607e-06 on 1 procs for 0 steps with 354 atoms 124.5% 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 | | 1.607e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211.00 ave 2211 max 2211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10216.0 ave 10216 max 10216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20432.0 ave 20432 max 20432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20432 Ave neighs/atom = 57.717514 Neighbor list builds = 0 Dangerous builds = 0 354 -1531.05868273447 eV 2.27927058455678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01