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 -28.6016 0) to (2.85988 28.6016 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created 21 atoms create_atoms CPU = 0.000127077 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created 21 atoms create_atoms CPU = 1.71661e-05 secs 21 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXY29iEJ/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 = 2 21 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 2 atoms, new total = 40 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 = 2 21 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) = 4.224 | 4.224 | 4.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -173.94676 0 -173.94676 -170.29086 1 0 -173.94683 0 -173.94683 -170.91415 Loop time of 0.00208783 on 1 procs for 1 steps with 40 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -173.946764225 -173.946764225 -173.946827428 Force two-norm initial, final = 0.0409371 0.0137538 Force max component initial, final = 0.0286874 0.00940067 Final line search alpha, max atom move = 1 0.00940067 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002059 | 0.002059 | 0.002059 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.478e-05 | | | 0.71 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.224 | 4.224 | 4.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -173.94683 0 -173.94683 -170.91415 467.86001 2 0 -173.94683 0 -173.94683 -29.440249 467.82135 Loop time of 0.00204897 on 1 procs for 1 steps with 40 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 = -173.946827428 -173.946827428 -173.946829279 Force two-norm initial, final = 0.0615089 0.0139438 Force max component initial, final = 0.0423921 0.00931693 Final line search alpha, max atom move = 0.0235893 0.00021978 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.505e-05 | | | 1.71 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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 = 2 21 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) = 3.856 | 3.856 | 3.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -173.94683 0 -173.94683 -29.440249 Loop time of 2.14577e-06 on 1 procs for 0 steps with 40 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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) = 3.856 | 3.856 | 3.856 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 -173.94683 -173.94683 2.8597598 57.203279 2.8597598 -29.440249 -29.440249 6.978003 -102.27675 6.978003 2.4766588 2.1866361e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 40 -173.946829278653 eV 2.4766587518569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00