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 -42.322329 0.0000000) to (34.556037 42.322329 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2603333 4.0583055 4.6701612 Created 876 atoms using lattice units in orthogonal box = (0.0000000 -42.322329 0.0000000) to (34.556037 42.322329 7.0052417) create_atoms CPU = 0.001 seconds 876 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2603333 4.0583055 4.6701612 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.322329 0.0000000) to (34.556037 42.322329 7.0052417) create_atoms CPU = 0.001 seconds 878 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXeWKb2y/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 = 13 32 3 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 = 1754 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 = 13 32 3 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) = 4.928 | 4.928 | 4.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7386.4027 0 -7386.4027 37710.174 31 0 -7582.3243 0 -7582.3243 9384.2912 Loop time of 5.14104 on 1 procs for 31 steps with 1754 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 = -7386.4027204934 -7582.31778863081 -7582.32428085724 Force two-norm initial, final = 228.35222 0.27666956 Force max component initial, final = 79.465264 0.054752937 Final line search alpha, max atom move = 1.0000000 0.054752937 Iterations, force evaluations = 31 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1334 | 5.1334 | 5.1334 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026718 | 0.0026718 | 0.0026718 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005002 | | | 0.10 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5191.00 ave 5191 max 5191 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: 101824.0 ave 101824 max 101824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101824 Ave neighs/atom = 58.052452 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.928 | 4.928 | 4.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -7582.3243 0 -7582.3243 9384.2912 20490.219 41 0 -7583.5452 0 -7583.5452 -22.641495 20597.571 Loop time of 1.13726 on 1 procs for 10 steps with 1754 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 = -7582.32428085724 -7583.54264677877 -7583.54524694369 Force two-norm initial, final = 287.68615 1.0606627 Force max component initial, final = 280.93106 0.46548758 Final line search alpha, max atom move = 0.00014484043 6.7421422e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058954 | 0.00058954 | 0.00058954 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003946 | | | 0.35 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176.00 ave 5176 max 5176 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: 101348.0 ave 101348 max 101348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101348 Ave neighs/atom = 57.781072 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 = 13 32 3 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7583.5452 0 -7583.5452 -22.641495 Loop time of 2.404e-06 on 1 procs for 0 steps with 1754 atoms 208.0% 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 | | 2.404e-06 | | |100.00 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182.00 ave 5182 max 5182 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: 101268.0 ave 101268 max 101268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101268 Ave neighs/atom = 57.735462 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) = 4.560 | 4.560 | 4.560 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 -7583.5452 -7583.5452 34.479619 85.437975 6.9920189 -22.641495 -22.641495 -28.493443 -36.547178 -2.8838637 2.257737 1112.2732 Loop time of 2.108e-06 on 1 procs for 0 steps with 1754 atoms 189.8% 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 | | 2.108e-06 | | |100.00 Nlocal: 1754.00 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182.00 ave 5182 max 5182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50634.0 ave 50634 max 50634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101268.0 ave 101268 max 101268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101268 Ave neighs/atom = 57.735462 Neighbor list builds = 0 Dangerous builds = 0 1754 -7583.54524694369 eV 2.25773697637548 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06