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 -41.5054 0) to (29.3462 41.5054 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22495 5.65934 5.10852 Created 531 atoms create_atoms CPU = 0.000504017 secs 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22495 5.65934 5.10852 Created 531 atoms create_atoms CPU = 0.000360012 secs 531 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXp7qB1J/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 = 11 31 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 19 atoms, new total = 1043 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 = 11 31 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4361.6186 0 -4361.6186 10417.713 144 0 -4429.8204 0 -4429.8204 -15822.234 Loop time of 4.28619 on 1 procs for 144 steps with 1043 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 = -4361.61858232 -4429.81680794 -4429.82037599 Force two-norm initial, final = 61.1775 0.190984 Force max component initial, final = 14.728 0.0423564 Final line search alpha, max atom move = 1 0.0423564 Iterations, force evaluations = 144 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2742 | 4.2742 | 4.2742 | 0.0 | 99.72 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.04 Comm | 0.0048678 | 0.0048678 | 0.0048678 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005583 | | | 0.13 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 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: 56376 ave 56376 max 56376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56376 Ave neighs/atom = 54.0518 Neighbor list builds = 1 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -4429.8204 0 -4429.8204 -15822.234 12444.63 148 0 -4430.0566 0 -4430.0566 -6539.695 12373.555 Loop time of 0.120465 on 1 procs for 4 steps with 1043 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 = -4429.82037599 -4430.05338898 -4430.05659841 Force two-norm initial, final = 115.6 3.83983 Force max component initial, final = 90.5107 3.7873 Final line search alpha, max atom move = 8.25954e-05 0.000312813 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11985 | 0.11985 | 0.11985 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004983 | | | 0.41 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 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: 56982 ave 56982 max 56982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56982 Ave neighs/atom = 54.6328 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 = 11 31 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) = 4.096 | 4.096 | 4.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4430.0566 0 -4430.0566 -6539.695 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1043 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: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 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: 57018 ave 57018 max 57018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57018 Ave neighs/atom = 54.6673 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) = 4.096 | 4.096 | 4.096 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 -4430.0566 -4430.0566 29.281645 83.010848 5.0905436 -6539.695 -6539.695 489.315 -20040.341 -68.05867 2.333655 594.36258 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1043 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: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28509 ave 28509 max 28509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57018 ave 57018 max 57018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57018 Ave neighs/atom = 54.6673 Neighbor list builds = 0 Dangerous builds = 0 1043 -4430.05659840749 eV 2.33365504940893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04