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 -39.316822 0.0000000) to (10.700683 39.316822 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5860072 4.3685357 4.6701612 Created 252 atoms using lattice units in orthogonal box = (0.0000000 -39.316822 0.0000000) to (10.700683 39.316822 7.0052417) create_atoms CPU = 0.001 seconds 252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5860072 4.3685357 4.6701612 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -39.316822 0.0000000) to (10.700683 39.316822 7.0052417) create_atoms CPU = 0.001 seconds 254 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDY6EhI/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 = 4 29 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 2 atoms, new total = 504 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 = 4 29 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) = 4.321 | 4.321 | 4.321 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1573.5059 0 -1573.5059 243703.03 70 0 -2179.0514 0 -2179.0514 7504.689 Loop time of 3.21365 on 1 procs for 70 steps with 504 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1573.50594321839 -2179.04941712134 -2179.05140471469 Force two-norm initial, final = 1762.5317 0.17791647 Force max component initial, final = 470.02089 0.042470044 Final line search alpha, max atom move = 1.0000000 0.042470044 Iterations, force evaluations = 70 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1966 | 3.1966 | 3.1966 | 0.0 | 99.47 Neigh | 0.0091481 | 0.0091481 | 0.0091481 | 0.0 | 0.28 Comm | 0.0035711 | 0.0035711 | 0.0035711 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004314 | | | 0.13 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668.00 ave 2668 max 2668 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: 29096.0 ave 29096 max 29096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29096 Ave neighs/atom = 57.730159 Neighbor list builds = 3 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) = 4.322 | 4.322 | 4.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2179.0514 0 -2179.0514 7504.689 5894.4467 77 0 -2179.2201 0 -2179.2201 -113.29167 5919.1687 Loop time of 0.246765 on 1 procs for 7 steps with 504 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 = -2179.05140471469 -2179.22003382616 -2179.2201298561 Force two-norm initial, final = 61.373252 0.91905311 Force max component initial, final = 58.981224 0.58622635 Final line search alpha, max atom move = 0.00073865373 0.00043301828 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24539 | 0.24539 | 0.24539 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021072 | 0.00021072 | 0.00021072 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001163 | | | 0.47 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668.00 ave 2668 max 2668 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: 29088.0 ave 29088 max 29088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29088 Ave neighs/atom = 57.714286 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 = 4 29 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) = 3.954 | 3.954 | 3.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2179.2201 0 -2179.2201 -113.29167 Loop time of 2.064e-06 on 1 procs for 0 steps with 504 atoms 96.9% 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 | | 2.064e-06 | | |100.00 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668.00 ave 2668 max 2668 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: 29072.0 ave 29072 max 29072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29072 Ave neighs/atom = 57.682540 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) = 3.954 | 3.954 | 3.954 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 -2179.2201 -2179.2201 10.692665 79.115776 6.9969964 -113.29167 -113.29167 -156.94812 -24.436282 -158.4906 2.2583722 349.85379 Loop time of 1.961e-06 on 1 procs for 0 steps with 504 atoms 153.0% 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 | | 1.961e-06 | | |100.00 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668.00 ave 2668 max 2668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536.0 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29072.0 ave 29072 max 29072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29072 Ave neighs/atom = 57.682540 Neighbor list builds = 0 Dangerous builds = 0 504 -2179.2201298561 eV 2.25837215204297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03