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 -41.640452 0.0000000) to (20.820226 41.640452 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5355100 3.5355100 2.8598780 Created 212 atoms using lattice units in orthogonal box = (0.0000000 -41.640452 0.0000000) to (20.820226 41.640452 2.8598780) create_atoms CPU = 0.002 seconds 212 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5355100 3.5355100 2.8598780 Created 213 atoms using lattice units in orthogonal box = (0.0000000 -41.640452 0.0000000) to (20.820226 41.640452 2.8598780) create_atoms CPU = 0.001 seconds 213 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXHDRYAr/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 = 8 31 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 = 425 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 = 8 31 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) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1735.9571 0 -1735.9571 77726.797 42 0 -1837.928 0 -1837.928 12952.279 Loop time of 4.37283 on 1 procs for 42 steps with 425 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 = -1735.95712461566 -1837.92646903559 -1837.92802144784 Force two-norm initial, final = 439.74180 0.12928788 Force max component initial, final = 214.18234 0.018903988 Final line search alpha, max atom move = 1.0000000 0.018903988 Iterations, force evaluations = 42 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3629 | 4.3629 | 4.3629 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050849 | 0.0050849 | 0.0050849 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004832 | | | 0.11 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2878.00 ave 2878 max 2878 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: 24698.0 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 58.112941 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1837.928 0 -1837.928 12952.279 4958.8202 55 0 -1838.3162 0 -1838.3162 -19.460104 4994.092 Loop time of 0.866664 on 1 procs for 13 steps with 425 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 = -1837.92802144784 -1838.3159163365 -1838.31617291387 Force two-norm initial, final = 80.798047 0.70178840 Force max component initial, final = 73.383917 0.40400539 Final line search alpha, max atom move = 0.0016998214 0.00068673701 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86213 | 0.86213 | 0.86213 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094648 | 0.00094648 | 0.00094648 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003584 | | | 0.41 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2883.00 ave 2883 max 2883 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: 24520.0 ave 24520 max 24520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24520 Ave neighs/atom = 57.694118 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 = 8 31 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) = 3.943 | 3.943 | 3.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1838.3162 0 -1838.3162 -19.460104 Loop time of 6.585e-06 on 1 procs for 0 steps with 425 atoms 167.0% 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 | | 6.585e-06 | | |100.00 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2878.00 ave 2878 max 2878 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: 24504.0 ave 24504 max 24504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24504 Ave neighs/atom = 57.656471 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) = 3.943 | 3.943 | 3.943 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 -1838.3162 -1838.3162 20.843374 84.254796 2.8437662 -19.460104 -19.460104 -129.75484 25.752874 45.621653 2.3234279 199.1744 Loop time of 6.435e-06 on 1 procs for 0 steps with 425 atoms 248.6% 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 | | 6.435e-06 | | |100.00 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2878.00 ave 2878 max 2878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12252.0 ave 12252 max 12252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24504.0 ave 24504 max 24504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24504 Ave neighs/atom = 57.656471 Neighbor list builds = 0 Dangerous builds = 0 425 -1838.31617291387 eV 2.32342788249084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05