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 -43.796435 0.0000000) to (35.759639 43.796435 8.8482160) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1085199 5.0648938 5.8988107 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -43.796435 0.0000000) to (35.759639 43.796435 8.8482160) create_atoms CPU = 0.001 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1085199 5.0648938 5.8988107 Created 1184 atoms using lattice units in orthogonal box = (0.0000000 -43.796435 0.0000000) to (35.759639 43.796435 8.8482160) create_atoms CPU = 0.001 seconds 1184 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXWChZQ7/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 = 14 33 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 0 atoms, new total = 2360 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 = 14 33 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) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9582.5113 0 -9582.5113 57926.059 88 0 -10015.044 0 -10015.044 11323.573 Loop time of 14.5645 on 1 procs for 88 steps with 2360 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9582.51130989523 -10015.0366997853 -10015.044343239 Force two-norm initial, final = 304.72597 0.39494273 Force max component initial, final = 36.672916 0.059412084 Final line search alpha, max atom move = 1.0000000 0.059412084 Iterations, force evaluations = 88 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.532 | 14.532 | 14.532 | 0.0 | 99.77 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.08 Comm | 0.007509 | 0.007509 | 0.007509 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01428 | | | 0.10 Nlocal: 2360.00 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 128928.0 ave 128928 max 128928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128928 Ave neighs/atom = 54.630508 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -10015.044 0 -10015.044 11323.573 27715.173 94 0 -10015.901 0 -10015.901 -171.00772 27902.14 Loop time of 0.873463 on 1 procs for 6 steps with 2360 atoms 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10015.044343239 -10015.8990947719 -10015.9006301575 Force two-norm initial, final = 355.91842 7.5483826 Force max component initial, final = 278.26910 7.4422048 Final line search alpha, max atom move = 0.00010226877 0.00076110516 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8704 | 0.8704 | 0.8704 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033806 | 0.00033806 | 0.00033806 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002721 | | | 0.31 Nlocal: 2360.00 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 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: 129344.0 ave 129344 max 129344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129344 Ave neighs/atom = 54.806780 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 = 14 33 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) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10015.901 0 -10015.901 -171.00772 Loop time of 1.869e-06 on 1 procs for 0 steps with 2360 atoms 214.0% 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 | | 1.869e-06 | | |100.00 Nlocal: 2360.00 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 129232.0 ave 129232 max 129232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129232 Ave neighs/atom = 54.759322 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) = 4.570 | 4.570 | 4.570 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 -10015.901 -10015.901 35.750149 87.763024 8.8929955 -171.00772 -171.00772 -427.22749 -39.787669 -46.007995 2.2234498 1880.3389 Loop time of 1.673e-06 on 1 procs for 0 steps with 2360 atoms 239.1% 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 | | 1.673e-06 | | |100.00 Nlocal: 2360.00 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64616.0 ave 64616 max 64616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129232.0 ave 129232 max 129232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129232 Ave neighs/atom = 54.759322 Neighbor list builds = 0 Dangerous builds = 0 2360 -10015.9006301575 eV 2.22344982506651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15