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 -29.168 0) to (14.5826 29.168 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.36521 3.36521 2.85988 Created 105 atoms create_atoms CPU = 0.000263929 secs 105 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.36521 3.36521 2.85988 Created 105 atoms create_atoms CPU = 6.50883e-05 secs 105 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWFaCyg/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 = 6 22 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 6 atoms, new total = 204 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 = 6 22 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) = 4.257 | 4.257 | 4.257 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -873.86695 0 -873.86695 -5706.2267 44 0 -880.9101 0 -880.9101 -21443.48 Loop time of 0.521825 on 1 procs for 44 steps with 204 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -873.866952257 -880.909451939 -880.910103122 Force two-norm initial, final = 13.1249 0.0817189 Force max component initial, final = 4.19341 0.0152135 Final line search alpha, max atom move = 1 0.0152135 Iterations, force evaluations = 44 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52028 | 0.52028 | 0.52028 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006313 | | | 0.12 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1876 ave 1876 max 1876 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: 11580 ave 11580 max 11580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11580 Ave neighs/atom = 56.7647 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.257 | 4.257 | 4.257 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -880.9101 0 -880.9101 -21443.48 2432.8673 54 0 -881.12238 0 -881.12238 -1198.0602 2403.1379 Loop time of 0.0664802 on 1 procs for 10 steps with 204 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 = -880.910103122 -881.122012158 -881.122376649 Force two-norm initial, final = 46.8628 0.809497 Force max component initial, final = 36.2741 0.762374 Final line search alpha, max atom move = 0.000610628 0.000465527 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065917 | 0.065917 | 0.065917 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004373 | | | 0.66 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1921 ave 1921 max 1921 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: 11728 ave 11728 max 11728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11728 Ave neighs/atom = 57.4902 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 = 6 22 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) = 3.888 | 3.888 | 3.888 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -881.12238 0 -881.12238 -1198.0602 Loop time of 2.14577e-06 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1921 ave 1921 max 1921 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: 11728 ave 11728 max 11728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11728 Ave neighs/atom = 57.4902 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) = 3.888 | 3.888 | 3.888 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 -881.12238 -881.12238 14.535901 58.336014 2.834001 -1198.0602 -1198.0602 506.64933 -4148.3711 47.541154 2.3772306 105.42945 Loop time of 3.09944e-06 on 1 procs for 0 steps with 204 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1921 ave 1921 max 1921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11728 ave 11728 max 11728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11728 Ave neighs/atom = 57.4902 Neighbor list builds = 0 Dangerous builds = 0 204 -881.122376649257 eV 2.37723064266616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00