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 -42.1295 0) to (14.8938 42.1295 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13273 6.19499 5.10852 Created 273 atoms create_atoms CPU = 0.000372171 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13273 6.19499 5.10852 Created 273 atoms create_atoms CPU = 0.000253916 secs 273 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfaYdPE/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 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 7 atoms, new total = 539 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 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) = 4.356 | 4.356 | 4.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2263.8744 0 -2263.8744 8415.5277 171 0 -2289.8013 0 -2289.8013 -9872.5315 Loop time of 2.53299 on 1 procs for 171 steps with 539 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 = -2263.87437208 -2289.79934124 -2289.8013498 Force two-norm initial, final = 40.0548 0.174264 Force max component initial, final = 14.7777 0.0744515 Final line search alpha, max atom move = 1 0.0744515 Iterations, force evaluations = 171 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5224 | 2.5224 | 2.5224 | 0.0 | 99.58 Neigh | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.07 Comm | 0.0042608 | 0.0042608 | 0.0042608 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004664 | | | 0.18 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 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: 29688 ave 29688 max 29688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29688 Ave neighs/atom = 55.0798 Neighbor list builds = 2 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.357 | 4.357 | 4.357 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171 0 -2289.8013 0 -2289.8013 -9872.5315 6410.8618 183 0 -2290.4961 0 -2290.4961 -7947.0133 6405.2341 Loop time of 0.104639 on 1 procs for 12 steps with 539 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 = -2289.8013498 -2290.49592528 -2290.49605927 Force two-norm initial, final = 98.2872 0.982425 Force max component initial, final = 81.4936 0.529202 Final line search alpha, max atom move = 0.00233289 0.00123457 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1038 | 0.1038 | 0.1038 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006688 | | | 0.64 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 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: 29724 ave 29724 max 29724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29724 Ave neighs/atom = 55.1466 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 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) = 3.988 | 3.988 | 3.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2290.4961 0 -2290.4961 -7947.0133 Loop time of 1.90735e-06 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 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: 29772 ave 29772 max 29772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29772 Ave neighs/atom = 55.2356 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) = 3.988 | 3.988 | 3.988 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 -2290.4961 -2290.4961 14.734823 84.259093 5.1590923 -7947.0133 -7947.0133 130.95965 -23842.186 -129.81336 2.2593983 422.17587 Loop time of 2.14577e-06 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14886 ave 14886 max 14886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29772 ave 29772 max 29772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29772 Ave neighs/atom = 55.2356 Neighbor list builds = 0 Dangerous builds = 0 539 -2290.49605926663 eV 2.25939827649053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02