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 -32.355826 0.0000000) to (14.010483 32.355826 4.9534539) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6701612 4.0444782 4.9534539 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -32.355826 0.0000000) to (14.010483 32.355826 4.9534539) create_atoms CPU = 0.002 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6701612 4.0444782 4.9534539 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -32.355826 0.0000000) to (14.010483 32.355826 4.9534539) create_atoms CPU = 0.001 seconds 204 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrObZeX/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 = 6 24 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 0 atoms, new total = 396 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 = 6 24 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) = 4.318 | 4.318 | 4.318 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1100.2183 0 -1100.2183 502655.05 61 0 -1714.3907 0 -1714.3907 60122.002 Loop time of 6.06838 on 1 procs for 61 steps with 396 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 = -1100.21833586781 -1714.38908062802 -1714.39072658364 Force two-norm initial, final = 915.35835 0.13225402 Force max component initial, final = 307.36861 0.010793807 Final line search alpha, max atom move = 1.0000000 0.010793807 Iterations, force evaluations = 61 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0512 | 6.0512 | 6.0512 | 0.0 | 99.72 Neigh | 0.0041136 | 0.0041136 | 0.0041136 | 0.0 | 0.07 Comm | 0.0063023 | 0.0063023 | 0.0063023 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006787 | | | 0.11 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350.00 ave 2350 max 2350 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: 23080.0 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 58.282828 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.318 | 4.318 | 4.318 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1714.3907 0 -1714.3907 60122.002 4491.007 94 0 -1718.9775 0 -1718.9775 -23.790257 4634.9623 Loop time of 1.90353 on 1 procs for 33 steps with 396 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 = -1714.39072658365 -1718.97712026002 -1718.97746311687 Force two-norm initial, final = 330.27355 0.88296703 Force max component initial, final = 293.24076 0.31818662 Final line search alpha, max atom move = 0.00094312620 0.00030009013 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 99.14 Neigh | 0.0076946 | 0.0076946 | 0.0076946 | 0.0 | 0.40 Comm | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006757 | | | 0.35 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204.00 ave 2204 max 2204 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: 22904.0 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 57.838384 Neighbor list builds = 2 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 = 6 25 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) = 3.948 | 3.948 | 3.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1718.9775 0 -1718.9775 -23.790257 Loop time of 5.413e-06 on 1 procs for 0 steps with 396 atoms 184.7% 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 | | 5.413e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204.00 ave 2204 max 2204 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: 22904.0 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 57.838384 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) = 3.948 | 3.948 | 3.948 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 -1718.9775 -1718.9775 14.015893 66.799432 4.9505411 -23.790257 -23.790257 84.772987 -113.53672 -42.607038 2.4324677 146.65086 Loop time of 6.485e-06 on 1 procs for 0 steps with 396 atoms 246.7% 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 | | 6.485e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2204.00 ave 2204 max 2204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11452.0 ave 11452 max 11452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22904.0 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 57.838384 Neighbor list builds = 0 Dangerous builds = 0 396 -1718.97746311687 eV 2.43246765324796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08