LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -36.7693 0) to (8.66594 36.7693 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81441 4.08516 4.08516 Created 110 atoms create_atoms CPU = 0.000209093 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81441 4.08516 4.08516 Created 110 atoms create_atoms CPU = 7.51019e-05 secs 110 atoms in group lower Displacing atoms ... 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 28 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 4 atoms, new total = 216 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 28 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) = 4.273 | 4.273 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -886.49328 0 -886.49328 18812.028 21 0 -896.85705 0 -896.85705 8573.1868 Loop time of 0.237646 on 1 procs for 21 steps with 216 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -886.493284096 -896.856210154 -896.857048295 Force two-norm initial, final = 25.3796 0.106244 Force max component initial, final = 7.41667 0.0168249 Final line search alpha, max atom move = 1 0.0168249 Iterations, force evaluations = 21 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23684 | 0.23684 | 0.23684 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003228 | | | 0.14 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1699 ave 1699 max 1699 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: 12456 ave 12456 max 12456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12456 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:168) Setting up cg style minimization ... Unit style : metal Current step : 21 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 21 0 -896.85705 0 -896.85705 8573.1868 2603.3988 23 0 -896.85836 0 -896.85836 7811.016 2604.5385 Loop time of 0.0182791 on 1 procs for 2 steps with 216 atoms 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -896.857048295 -896.858304754 -896.858363277 Force two-norm initial, final = 3.54978 0.112449 Force max component initial, final = 3.49818 0.0283747 Final line search alpha, max atom move = 0.00125146 3.55097e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018106 | 0.018106 | 0.018106 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001273 | | | 0.70 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1699 ave 1699 max 1699 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: 12416 ave 12416 max 12416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12416 Ave neighs/atom = 57.4815 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 28 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) = 3.904 | 3.904 | 3.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -896.85836 0 -896.85836 7811.016 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1699 ave 1699 max 1699 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: 12416 ave 12416 max 12416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12416 Ave neighs/atom = 57.4815 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) = 3.904 | 3.904 | 3.904 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 -896.85836 -896.85836 8.6720592 73.538692 4.0840651 7811.016 7811.016 -3.3446508 23427.719 8.6734275 2.3283174 211.7512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1699 ave 1699 max 1699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12416 ave 12416 max 12416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12416 Ave neighs/atom = 57.4815 Neighbor list builds = 0 Dangerous builds = 0 216 -896.858363277275 eV 2.32831744338587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00