LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -36.6272 0) to (18.3122 36.6272 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01974 4.01974 2.85988 Created 165 atoms create_atoms CPU = 0.000247955 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01974 4.01974 2.85988 Created 165 atoms create_atoms CPU = 9.48906e-05 secs 165 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMoHNy8/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 27 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 4 atoms, new total = 326 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 27 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) = 4.289 | 4.289 | 4.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1388.5903 0 -1388.5903 14053.751 33 0 -1411.2628 0 -1411.2628 -5080.4963 Loop time of 0.488469 on 1 procs for 33 steps with 326 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 = -1388.59029493 -1411.26170455 -1411.26282415 Force two-norm initial, final = 55.1475 0.131893 Force max component initial, final = 20.9817 0.0348645 Final line search alpha, max atom move = 1 0.0348645 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48695 | 0.48695 | 0.48695 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006199 | | | 0.13 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654 ave 2654 max 2654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18800 ave 18800 max 18800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18800 Ave neighs/atom = 57.6687 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -1411.2628 0 -1411.2628 -5080.4963 3836.368 40 0 -1411.3398 0 -1411.3398 889.31554 3822.6596 Loop time of 0.0739961 on 1 procs for 7 steps with 326 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 = -1411.26282415 -1411.33933877 -1411.33978291 Force two-norm initial, final = 24.3157 0.165854 Force max component initial, final = 24.2757 0.0374934 Final line search alpha, max atom move = 0.000815626 3.05806e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073438 | 0.073438 | 0.073438 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004389 | | | 0.59 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18910 ave 18910 max 18910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18910 Ave neighs/atom = 58.0061 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 = 7 27 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) = 3.921 | 3.921 | 3.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1411.3398 0 -1411.3398 889.31554 Loop time of 2.14577e-06 on 1 procs for 0 steps with 326 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18912 ave 18912 max 18912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18912 Ave neighs/atom = 58.0123 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) = 3.921 | 3.921 | 3.921 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 -1411.3398 -1411.3398 18.365189 73.254335 2.8414295 889.31554 889.31554 2.6106396 2655.9735 9.362503 2.2923233 113.4862 Loop time of 1.90735e-06 on 1 procs for 0 steps with 326 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9456 ave 9456 max 9456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18912 ave 18912 max 18912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18912 Ave neighs/atom = 58.0123 Neighbor list builds = 0 Dangerous builds = 0 326 -1411.33978291335 eV 2.29232331402848 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00