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 -53.9629 0) to (26.98 53.9629 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9409 3.9409 2.85988 Created 357 atoms create_atoms CPU = 0.000308037 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9409 3.9409 2.85988 Created 357 atoms create_atoms CPU = 0.000190973 secs 357 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSWmabW/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 = 10 40 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 = 708 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 = 10 40 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3038.4224 0 -3038.4224 6191.2935 28 0 -3066.0051 0 -3066.0051 -4808.4367 Loop time of 0.97336 on 1 procs for 28 steps with 708 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 = -3038.42241902 -3066.00238931 -3066.00506429 Force two-norm initial, final = 59.837 0.196374 Force max component initial, final = 20.4972 0.0367087 Final line search alpha, max atom move = 1 0.0367087 Iterations, force evaluations = 28 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.971 | 0.971 | 0.971 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009036 | | | 0.09 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 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: 40828 ave 40828 max 40828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40828 Ave neighs/atom = 57.6667 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3066.0051 0 -3066.0051 -4808.4367 8327.5168 34 0 -3066.1154 0 -3066.1154 993.30341 8298.8968 Loop time of 0.146369 on 1 procs for 6 steps with 708 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 = -3066.00506429 -3066.11521892 -3066.11535614 Force two-norm initial, final = 47.8617 0.642022 Force max component initial, final = 46.3886 0.509028 Final line search alpha, max atom move = 0.000891852 0.000453977 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14549 | 0.14549 | 0.14549 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006769 | | | 0.46 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 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: 40964 ave 40964 max 40964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40964 Ave neighs/atom = 57.8588 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 = 10 40 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) = 4.024 | 4.024 | 4.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3066.1154 0 -3066.1154 993.30341 Loop time of 1.90735e-06 on 1 procs for 0 steps with 708 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: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 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: 40970 ave 40970 max 40970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40970 Ave neighs/atom = 57.8672 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) = 4.024 | 4.024 | 4.024 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 -3066.1154 -3066.1154 27.027431 107.92586 2.8450511 993.30341 993.30341 98.444974 2821.7038 59.761401 2.2645721 273.5052 Loop time of 1.90735e-06 on 1 procs for 0 steps with 708 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: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20485 ave 20485 max 20485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40970 ave 40970 max 40970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40970 Ave neighs/atom = 57.8672 Neighbor list builds = 0 Dangerous builds = 0 708 -3066.11535613691 eV 2.26457211152036 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01