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 -37.885797 0.0000000) to (46.400436 37.885797 8.8482160) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9055100 5.5106614 5.8988107 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -37.885797 0.0000000) to (46.400436 37.885797 8.8482160) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9055100 5.5106614 5.8988107 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -37.885797 0.0000000) to (46.400436 37.885797 8.8482160) create_atoms CPU = 0.002 seconds 1323 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXq9X4jz/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 = 17 28 4 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 15 atoms, new total = 2625 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 = 17 28 4 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) = 4.974 | 4.974 | 4.974 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10633.934 0 -10633.934 52522.571 681 0 -11188.219 0 -11188.219 -10214.644 Loop time of 163.838 on 1 procs for 681 steps with 2625 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10633.9341579454 -11188.2097784218 -11188.2190617972 Force two-norm initial, final = 908.27805 0.28136849 Force max component initial, final = 179.62743 0.085570538 Final line search alpha, max atom move = 0.87022685 0.074465780 Iterations, force evaluations = 681 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.55 | 163.55 | 163.55 | 0.0 | 99.82 Neigh | 0.069281 | 0.069281 | 0.069281 | 0.0 | 0.04 Comm | 0.080476 | 0.080476 | 0.080476 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.143 | | | 0.09 Nlocal: 2625.00 ave 2625 max 2625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 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: 154036.0 ave 154036 max 154036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154036 Ave neighs/atom = 58.680381 Neighbor list builds = 5 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 : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.974 | 4.974 | 4.974 Mbytes Step Temp E_pair E_mol TotEng Press Volume 681 0 -11188.219 0 -11188.219 -10214.644 31108.868 696 0 -11194.448 0 -11194.448 -1.8076321 30948.324 Loop time of 2.28611 on 1 procs for 15 steps with 2625 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 = -11188.2190617973 -11194.4423765191 -11194.4478337685 Force two-norm initial, final = 735.98279 3.0744880 Force max component initial, final = 651.59141 1.0202241 Final line search alpha, max atom move = 6.4068200e-05 6.5363920e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2783 | 2.2783 | 2.2783 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082818 | 0.00082818 | 0.00082818 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006956 | | | 0.30 Nlocal: 2625.00 ave 2625 max 2625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687.00 ave 5687 max 5687 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: 154244.0 ave 154244 max 154244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154244 Ave neighs/atom = 58.759619 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 = 17 28 4 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11194.448 0 -11194.448 -1.8076321 Loop time of 2.675e-06 on 1 procs for 0 steps with 2625 atoms 186.9% 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 | | 2.675e-06 | | |100.00 Nlocal: 2625.00 ave 2625 max 2625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655.00 ave 5655 max 5655 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: 154856.0 ave 154856 max 154856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154856 Ave neighs/atom = 58.992762 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) = 4.605 | 4.605 | 4.605 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 -11194.448 -11194.448 45.775691 75.538006 8.950282 -1.8076321 -1.8076321 52.105267 -46.838272 -10.689892 2.2444163 7859.3762 Loop time of 2.581e-06 on 1 procs for 0 steps with 2625 atoms 155.0% 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 | | 2.581e-06 | | |100.00 Nlocal: 2625.00 ave 2625 max 2625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655.00 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77428.0 ave 77428 max 77428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154856.0 ave 154856 max 154856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154856 Ave neighs/atom = 58.992762 Neighbor list builds = 0 Dangerous builds = 0 2625 -11194.4478337685 eV 2.24441633226569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:46