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 = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -40.386396 0.0000000) to (8.0772792 40.386396 3.6122691) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8463675 4.8463675 3.6122691 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -40.386396 0.0000000) to (8.0772792 40.386396 3.6122691) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8463675 4.8463675 3.6122691 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -40.386396 0.0000000) to (8.0772792 40.386396 3.6122691) create_atoms CPU = 0.000 seconds 102 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1QRc0K/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 = 3 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 2 atoms, new total = 200 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 = 3 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) = 4.269 | 4.269 | 4.269 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -831.5627 0 -831.5627 20785.951 45 0 -848.21149 0 -848.21149 7581.1091 Loop time of 0.658452 on 1 procs for 45 steps with 200 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -831.562701753317 -848.210673837686 -848.211494388249 Force two-norm initial, final = 46.514311 0.092424819 Force max component initial, final = 16.422280 0.023527252 Final line search alpha, max atom move = 1.0000000 0.023527252 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65579 | 0.65579 | 0.65579 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001189 | | | 0.18 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880.00 ave 1880 max 1880 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: 10840.0 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10840 Ave neighs/atom = 54.200000 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.269 | 4.269 | 4.269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -848.21149 0 -848.21149 7581.1091 2356.7324 57 0 -848.32348 0 -848.32348 -128.63831 2367.965 Loop time of 0.118891 on 1 procs for 12 steps with 200 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 = -848.211494388248 -848.323363553505 -848.323483369417 Force two-norm initial, final = 24.124255 0.50544453 Force max component initial, final = 21.223017 0.42091875 Final line search alpha, max atom move = 0.0056934177 0.0023964663 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1175 | 0.1175 | 0.1175 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024521 | 0.00024521 | 0.00024521 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001146 | | | 0.96 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880.00 ave 1880 max 1880 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: 10872.0 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10872 Ave neighs/atom = 54.360000 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 = 3 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) = 3.900 | 3.900 | 3.900 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -848.32348 0 -848.32348 -128.63831 Loop time of 2.197e-06 on 1 procs for 0 steps with 200 atoms 136.5% 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 | | 2.197e-06 | | |100.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880.00 ave 1880 max 1880 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: 10872.0 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10872 Ave neighs/atom = 54.360000 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) = 3.900 | 3.900 | 3.900 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 -848.32348 -848.32348 8.0698135 80.31695 3.6534618 -128.63831 -128.63831 -27.981785 -69.889815 -288.04334 2.3221562 63.144934 Loop time of 2.363e-06 on 1 procs for 0 steps with 200 atoms 169.3% 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 | | 2.363e-06 | | |100.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880.00 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10872.0 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10872 Ave neighs/atom = 54.360000 Neighbor list builds = 0 Dangerous builds = 0 200 -848.323483369417 eV 2.32215624870004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00