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 = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -53.0929 0) to (18.7699 53.0929 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86627 5.89881 5.10852 Created 433 atoms create_atoms CPU = 0.000458956 secs 433 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86627 5.89881 5.10852 Created 433 atoms create_atoms CPU = 0.000375032 secs 433 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkFjJgW/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 39 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 7 atoms, new total = 859 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 39 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3616.8066 0 -3616.8066 6083.1832 79 0 -3646.6062 0 -3646.6062 -3774.2735 Loop time of 1.88885 on 1 procs for 79 steps with 859 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 = -3616.80658211 -3646.60269779 -3646.60624142 Force two-norm initial, final = 43.4518 0.228697 Force max component initial, final = 13.58 0.0509272 Final line search alpha, max atom move = 1 0.0509272 Iterations, force evaluations = 79 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8804 | 1.8804 | 1.8804 | 0.0 | 99.55 Neigh | 0.0025933 | 0.0025933 | 0.0025933 | 0.0 | 0.14 Comm | 0.0029502 | 0.0029502 | 0.0029502 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002934 | | | 0.16 Nlocal: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 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: 46772 ave 46772 max 46772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46772 Ave neighs/atom = 54.4494 Neighbor list builds = 2 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -3646.6062 0 -3646.6062 -3774.2735 10181.777 83 0 -3646.6777 0 -3646.6777 -178.32869 10160.027 Loop time of 0.070905 on 1 procs for 4 steps with 859 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 = -3646.60624142 -3646.67468244 -3646.6777281 Force two-norm initial, final = 41.6203 0.563987 Force max component initial, final = 41.2092 0.352692 Final line search alpha, max atom move = 0.000206789 7.29328e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070425 | 0.070425 | 0.070425 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003717 | | | 0.52 Nlocal: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035 ave 4035 max 4035 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: 46790 ave 46790 max 46790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46790 Ave neighs/atom = 54.4703 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 39 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) = 4.07 | 4.07 | 4.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3646.6777 0 -3646.6777 -178.32869 Loop time of 1.90735e-06 on 1 procs for 0 steps with 859 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: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038 ave 4038 max 4038 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: 46794 ave 46794 max 46794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46794 Ave neighs/atom = 54.475 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) = 4.07 | 4.07 | 4.07 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 -3646.6777 -3646.6777 18.700895 106.18582 5.1164172 -178.32869 -178.32869 -46.975892 -432.30676 -55.703406 2.3147912 493.09479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 859 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038 ave 4038 max 4038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23397 ave 23397 max 23397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46794 ave 46794 max 46794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46794 Ave neighs/atom = 54.475 Neighbor list builds = 0 Dangerous builds = 0 859 -3646.67772810225 eV 2.31479118081452 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02