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 -30.400920 0.0000000) to (30.400920 30.400920 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0355203 4.0355203 2.8598780 Created 226 atoms using lattice units in orthogonal box = (0.0000000 -30.400920 0.0000000) to (30.400920 30.400920 2.8598780) create_atoms CPU = 0.002 seconds 226 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0355203 4.0355203 2.8598780 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.400920 0.0000000) to (30.400920 30.400920 2.8598780) create_atoms CPU = 0.001 seconds 227 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRdi9n3/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 = 12 23 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 = 453 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 = 12 23 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) = 4.314 | 4.314 | 4.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1859.3884 0 -1859.3884 71784.592 71 0 -1961.7194 0 -1961.7194 8711.688 Loop time of 7.59417 on 1 procs for 71 steps with 453 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 = -1859.38835486604 -1961.71780459804 -1961.71942440685 Force two-norm initial, final = 237.20998 0.14462297 Force max component initial, final = 93.625031 0.024313621 Final line search alpha, max atom move = 1.0000000 0.024313621 Iterations, force evaluations = 71 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.578 | 7.578 | 7.578 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082744 | 0.0082744 | 0.0082744 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007898 | | | 0.10 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3182.00 ave 3182 max 3182 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: 26350.0 ave 26350 max 26350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26350 Ave neighs/atom = 58.167770 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -1961.7194 0 -1961.7194 8711.688 5286.2895 82 0 -1961.9661 0 -1961.9661 39.658255 5312.0366 Loop time of 1.00909 on 1 procs for 11 steps with 453 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.71942440685 -1961.96604105656 -1961.96605672487 Force two-norm initial, final = 62.722084 0.38796112 Force max component initial, final = 59.192653 0.21894002 Final line search alpha, max atom move = 0.0020403906 0.00044672316 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099879 | 0.00099879 | 0.00099879 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00394 | | | 0.39 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032.00 ave 3032 max 3032 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: 26282.0 ave 26282 max 26282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26282 Ave neighs/atom = 58.017660 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 = 12 23 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) = 3.944 | 3.944 | 3.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1961.9661 0 -1961.9661 39.658255 Loop time of 8.269e-06 on 1 procs for 0 steps with 453 atoms 0.0% 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 | | 8.269e-06 | | |100.00 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060.00 ave 3060 max 3060 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: 26264.0 ave 26264 max 26264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26264 Ave neighs/atom = 57.977925 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) = 3.944 | 3.944 | 3.944 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 -1961.9661 -1961.9661 30.490286 61.297635 2.8422079 39.658255 39.658255 61.15071 66.57351 -8.7494554 2.2862787 120.77557 Loop time of 6.916e-06 on 1 procs for 0 steps with 453 atoms 289.2% 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 | | 6.916e-06 | | |100.00 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060.00 ave 3060 max 3060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13132.0 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26264.0 ave 26264 max 26264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26264 Ave neighs/atom = 57.977925 Neighbor list builds = 0 Dangerous builds = 0 453 -1961.96605672487 eV 2.28627869331094 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09