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 -42.4571 0) to (15.0098 42.4571 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.89144 4.71714 4.08516 Created 218 atoms create_atoms CPU = 0.000286818 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.89144 4.71714 4.08516 Created 218 atoms create_atoms CPU = 0.000161886 secs 218 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 = 6 32 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 = 430 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 = 6 32 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) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1733.4453 0 -1733.4453 26447.828 47 0 -1785.7756 0 -1785.7756 -3545.1508 Loop time of 0.858978 on 1 procs for 47 steps with 430 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1733.44529597 -1785.77416072 -1785.77559861 Force two-norm initial, final = 121.766 0.155157 Force max component initial, final = 39.7734 0.0448463 Final line search alpha, max atom move = 1 0.0448463 Iterations, force evaluations = 47 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85627 | 0.85627 | 0.85627 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001066 | | | 0.12 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2870 ave 2870 max 2870 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: 24692 ave 24692 max 24692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24692 Ave neighs/atom = 57.4233 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1785.7756 0 -1785.7756 -3545.1508 5206.7429 49 0 -1785.7939 0 -1785.7939 678.10874 5194.626 Loop time of 0.047859 on 1 procs for 2 steps with 430 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1785.77559861 -1785.79346727 -1785.79388161 Force two-norm initial, final = 23.2799 0.879072 Force max component initial, final = 16.5446 0.775897 Final line search alpha, max atom move = 0.00034046 0.000264162 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047543 | 0.047543 | 0.047543 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002427 | | | 0.51 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 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: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 57.4791 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 = 6 32 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) = 3.956 | 3.956 | 3.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1785.7939 0 -1785.7939 678.10874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 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: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 57.4791 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) = 3.956 | 3.956 | 3.956 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 -1785.7939 -1785.7939 14.991418 84.914273 4.0806643 678.10874 678.10874 -109.47139 1904.7514 239.04618 2.2550613 277.74469 Loop time of 9.53674e-07 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12358 ave 12358 max 12358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 57.4791 Neighbor list builds = 0 Dangerous builds = 0 430 -1785.79388160637 eV 2.25506130379842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00