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 -31.3313 0) to (6.39488 31.3313 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.83693 4.17712 4.67016 Created 121 atoms create_atoms CPU = 0.000198126 secs 121 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.83693 4.17712 4.67016 Created 121 atoms create_atoms CPU = 8.91685e-05 secs 121 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYy420f/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 = 3 23 3 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 = 236 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 = 3 23 3 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) = 4.273 | 4.273 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.0843 0 -1006.0843 847.41879 52 0 -1018.7874 0 -1018.7874 -21946.895 Loop time of 0.382434 on 1 procs for 52 steps with 236 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 = -1006.08431125 -1018.78641933 -1018.78740309 Force two-norm initial, final = 23.7686 0.112143 Force max component initial, final = 7.51117 0.0226108 Final line search alpha, max atom move = 1 0.0226108 Iterations, force evaluations = 52 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38031 | 0.38031 | 0.38031 | 0.0 | 99.44 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.11 Comm | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008471 | | | 0.22 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1632 ave 1632 max 1632 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: 13578 ave 13578 max 13578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13578 Ave neighs/atom = 57.5339 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.273 | 4.273 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1018.7874 0 -1018.7874 -21946.895 2807.1356 59 0 -1019.0144 0 -1019.0144 -2276.0626 2775.0239 Loop time of 0.0406599 on 1 procs for 7 steps with 236 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 = -1018.78740309 -1019.01437254 -1019.0144329 Force two-norm initial, final = 55.6013 0.367663 Force max component initial, final = 40.3437 0.155806 Final line search alpha, max atom move = 0.00340673 0.000530787 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040344 | 0.040344 | 0.040344 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002434 | | | 0.60 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1625 ave 1625 max 1625 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: 13600 ave 13600 max 13600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13600 Ave neighs/atom = 57.6271 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 = 3 23 3 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) = 3.905 | 3.905 | 3.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1019.0144 0 -1019.0144 -2276.0626 Loop time of 1.90735e-06 on 1 procs for 0 steps with 236 atoms 104.9% 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1630 ave 1630 max 1630 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: 13604 ave 13604 max 13604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13604 Ave neighs/atom = 57.6441 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) = 3.905 | 3.905 | 3.905 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 -1019.0144 -1019.0144 6.3577018 62.662507 6.9656045 -2276.0626 -2276.0626 87.458249 -6826.1997 -89.446327 2.2675823 220.2562 Loop time of 1.90735e-06 on 1 procs for 0 steps with 236 atoms 104.9% 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13604 ave 13604 max 13604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13604 Ave neighs/atom = 57.6441 Neighbor list builds = 0 Dangerous builds = 0 236 -1019.01443289946 eV 2.26758226682278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00