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 (23.233758 37.940569 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2243197 4.3114282 4.6701612 Created 524 atoms using lattice units in orthogonal box = (0.0000000 -37.940569 0.0000000) to (23.233758 37.940569 7.0052417) create_atoms CPU = 0.001 seconds 524 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2243197 4.3114282 4.6701612 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -37.940569 0.0000000) to (23.233758 37.940569 7.0052417) create_atoms CPU = 0.001 seconds 530 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKTSr6e/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 = 9 28 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 = 1054 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 = 9 28 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4419.404 0 -4419.404 38711.75 70 0 -4556.407 0 -4556.407 5566.5471 Loop time of 7.64872 on 1 procs for 70 steps with 1054 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4419.40396724907 -4556.40258016745 -4556.4070496383 Force two-norm initial, final = 262.14278 0.26877195 Force max component initial, final = 110.45997 0.092731461 Final line search alpha, max atom move = 1.0000000 0.092731461 Iterations, force evaluations = 70 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6315 | 7.6315 | 7.6315 | 0.0 | 99.77 Neigh | 0.0061683 | 0.0061683 | 0.0061683 | 0.0 | 0.08 Comm | 0.0046084 | 0.0046084 | 0.0046084 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006489 | | | 0.08 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652.00 ave 3652 max 3652 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: 60992.0 ave 60992 max 60992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60992 Ave neighs/atom = 57.867173 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4556.407 0 -4556.407 5566.5471 12350.269 76 0 -4556.6339 0 -4556.6339 -180.43267 12390.772 Loop time of 0.479934 on 1 procs for 6 steps with 1054 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 = -4556.4070496383 -4556.63341459228 -4556.6338910935 Force two-norm initial, final = 97.072441 2.7123201 Force max component initial, final = 93.651932 2.1005280 Final line search alpha, max atom move = 0.00026698932 0.00056081853 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47813 | 0.47813 | 0.47813 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024786 | 0.00024786 | 0.00024786 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001552 | | | 0.32 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3674.00 ave 3674 max 3674 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: 60892.0 ave 60892 max 60892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60892 Ave neighs/atom = 57.772296 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 = 9 28 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) = 4.054 | 4.054 | 4.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4556.6339 0 -4556.6339 -180.43267 Loop time of 1.834e-06 on 1 procs for 0 steps with 1054 atoms 109.1% 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 | | 1.834e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 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: 60876.0 ave 60876 max 60876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60876 Ave neighs/atom = 57.757116 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) = 4.054 | 4.054 | 4.054 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 -4556.6339 -4556.6339 23.2126 76.277344 6.9980817 -180.43267 -180.43267 -271.35935 -67.027269 -202.91139 2.2004872 736.24929 Loop time of 1.962e-06 on 1 procs for 0 steps with 1054 atoms 152.9% 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 | | 1.962e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30438.0 ave 30438 max 30438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60876.0 ave 60876 max 60876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60876 Ave neighs/atom = 57.757116 Neighbor list builds = 0 Dangerous builds = 0 1054 -4556.6338910935 eV 2.20048718570636 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08