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 -44.5387 0) to (15.7455 44.5387 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80098 4.6879 5.10852 Created 306 atoms create_atoms CPU = 0.000299931 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80098 4.6879 5.10852 Created 306 atoms create_atoms CPU = 0.000195026 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJnqh88/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 33 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 = 604 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 33 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) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2545.0999 0 -2545.0999 6455.6688 35 0 -2563.1663 0 -2563.1663 -3995.5078 Loop time of 0.793542 on 1 procs for 35 steps with 604 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2545.09990969 -2563.1637699 -2563.16626233 Force two-norm initial, final = 30.2703 0.148005 Force max component initial, final = 9.03856 0.0337472 Final line search alpha, max atom move = 1 0.0337472 Iterations, force evaluations = 35 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79149 | 0.79149 | 0.79149 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009761 | | | 0.12 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2810 ave 2810 max 2810 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: 32448 ave 32448 max 32448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32448 Ave neighs/atom = 53.7219 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2563.1663 0 -2563.1663 -3995.5078 7165.0477 36 0 -2563.1677 0 -2563.1677 -4648.9175 7167.9313 Loop time of 0.035553 on 1 procs for 1 steps with 604 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 = -2563.16626233 -2563.16626233 -2563.16767267 Force two-norm initial, final = 5.54312 1.73942 Force max component initial, final = 5.4378 1.69767 Final line search alpha, max atom move = 0.000183898 0.000312198 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035358 | 0.035358 | 0.035358 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001507 | | | 0.42 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822 ave 2822 max 2822 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: 32744 ave 32744 max 32744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32744 Ave neighs/atom = 54.2119 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 33 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) = 4.005 | 4.005 | 4.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2563.1677 0 -2563.1677 -4648.9175 Loop time of 3.09944e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822 ave 2822 max 2822 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: 32744 ave 32744 max 32744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32744 Ave neighs/atom = 54.2119 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) = 4.005 | 4.005 | 4.005 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 -2563.1677 -2563.1677 15.753397 89.077312 5.108019 -4648.9175 -4648.9175 -77.874751 -13489.451 -379.42642 2.3616847 170.99177 Loop time of 1.90735e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822 ave 2822 max 2822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16372 ave 16372 max 16372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32744 ave 32744 max 32744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32744 Ave neighs/atom = 54.2119 Neighbor list builds = 0 Dangerous builds = 0 604 -2563.16767266874 eV 2.36168474581971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00