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 -33.351622 0.0000000) to (16.675811 33.351622 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9237202 3.9237202 2.8598780 Created 136 atoms using lattice units in orthogonal box = (0.0000000 -33.351622 0.0000000) to (16.675811 33.351622 2.8598780) create_atoms CPU = 0.001 seconds 136 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9237202 3.9237202 2.8598780 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.351622 0.0000000) to (16.675811 33.351622 2.8598780) create_atoms CPU = 0.001 seconds 138 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXKNT7RA/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 = 7 25 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 = 274 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 = 7 25 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) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1085.1068 0 -1085.1068 123358.17 47 0 -1182.9033 0 -1182.9033 21741.702 Loop time of 3.58005 on 1 procs for 47 steps with 274 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 = -1085.10675148932 -1182.90234880396 -1182.90331200791 Force two-norm initial, final = 247.39945 0.11668333 Force max component initial, final = 69.488082 0.026655369 Final line search alpha, max atom move = 1.0000000 0.026655369 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.568 | 3.568 | 3.568 | 0.0 | 99.66 Neigh | 0.002759 | 0.002759 | 0.002759 | 0.0 | 0.08 Comm | 0.0051882 | 0.0051882 | 0.0051882 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004134 | | | 0.12 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2286.00 ave 2286 max 2286 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: 15856.0 ave 15856 max 15856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15856 Ave neighs/atom = 57.868613 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1182.9033 0 -1182.9033 21741.702 3181.1299 68 0 -1183.6336 0 -1183.6336 0.41528627 3218.0411 Loop time of 0.980476 on 1 procs for 21 steps with 274 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 = -1182.90331200791 -1183.63282053601 -1183.63360913638 Force two-norm initial, final = 91.413964 0.77241355 Force max component initial, final = 86.008217 0.29191335 Final line search alpha, max atom move = 0.00094019213 0.00027445463 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 99.07 Neigh | 0.0030924 | 0.0030924 | 0.0030924 | 0.0 | 0.32 Comm | 0.001324 | 0.001324 | 0.001324 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004711 | | | 0.48 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210.00 ave 2210 max 2210 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: 15852.0 ave 15852 max 15852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15852 Ave neighs/atom = 57.854015 Neighbor list builds = 1 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 = 7 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) = 3.907 | 3.907 | 3.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1183.6336 0 -1183.6336 0.41528627 Loop time of 6.204e-06 on 1 procs for 0 steps with 274 atoms 177.3% 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 | | 6.204e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245.00 ave 2245 max 2245 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: 15848.0 ave 15848 max 15848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15848 Ave neighs/atom = 57.839416 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) = 3.907 | 3.907 | 3.907 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 -1183.6336 -1183.6336 16.734338 67.934006 2.830713 0.41528627 0.41528627 -82.652988 -59.954857 143.8537 2.2830269 169.60615 Loop time of 6.636e-06 on 1 procs for 0 steps with 274 atoms 241.1% 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 | | 6.636e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2245.00 ave 2245 max 2245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7924.00 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15848.0 ave 15848 max 15848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15848 Ave neighs/atom = 57.839416 Neighbor list builds = 0 Dangerous builds = 0 274 -1183.63360913638 eV 2.28302691463217 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04