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 -51.7975 0) to (18.3122 51.7975 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91302 4.42149 4.04448 Created 330 atoms create_atoms CPU = 0.000622988 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91302 4.42149 4.04448 Created 330 atoms create_atoms CPU = 0.000460863 secs 330 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkdsUXm/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 38 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 8 atoms, new total = 652 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 38 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) = 4.382 | 4.382 | 4.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2809.6095 0 -2809.6095 2918.9007 18 0 -2824.9335 0 -2824.9335 -4617.3615 Loop time of 0.48755 on 1 procs for 18 steps with 652 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 = -2809.60948418 -2824.93099382 -2824.93352787 Force two-norm initial, final = 27.6544 0.16819 Force max component initial, final = 7.81388 0.0318362 Final line search alpha, max atom move = 1 0.0318362 Iterations, force evaluations = 18 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48645 | 0.48645 | 0.48645 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004816 | | | 0.10 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 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: 37576 ave 37576 max 37576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37576 Ave neighs/atom = 57.6319 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.382 | 4.382 | 4.382 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2824.9335 0 -2824.9335 -4617.3615 7672.5606 21 0 -2824.9727 0 -2824.9727 209.54166 7650.7358 Loop time of 0.0902989 on 1 procs for 3 steps with 652 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 = -2824.93352787 -2824.97251803 -2824.97269077 Force two-norm initial, final = 37.8742 0.175509 Force max component initial, final = 29.8538 0.0321326 Final line search alpha, max atom move = 0.000641835 2.06238e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089836 | 0.089836 | 0.089836 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003564 | | | 0.39 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 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: 37736 ave 37736 max 37736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37736 Ave neighs/atom = 57.8773 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 38 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) = 4.014 | 4.014 | 4.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2824.9727 0 -2824.9727 209.54166 Loop time of 1.90735e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 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: 37736 ave 37736 max 37736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37736 Ave neighs/atom = 57.8773 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) = 4.014 | 4.014 | 4.014 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 -2824.9727 -2824.9727 18.292986 103.59491 4.0371994 209.54166 209.54166 -5.4311705 634.06017 -0.00401742 2.2729997 325.83308 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18868 ave 18868 max 18868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37736 ave 37736 max 37736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37736 Ave neighs/atom = 57.8773 Neighbor list builds = 0 Dangerous builds = 0 652 -2824.9726907681 eV 2.272999719287 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00