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 = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -51.3258 0) to (12.0968 51.3258 5.15807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49852 6.22087 5.15807 Created 266 atoms create_atoms CPU = 0.000261068 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49852 6.22087 5.15807 Created 266 atoms create_atoms CPU = 0.00015378 secs 266 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 = 5 39 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 10 atoms, new total = 522 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 = 5 39 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) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2148.6031 0 -2148.6031 -1899.5747 49 0 -2158.0547 0 -2158.0547 -11660.761 Loop time of 0.819379 on 1 procs for 49 steps with 522 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 = -2148.60309559 -2158.05261619 -2158.05465981 Force two-norm initial, final = 15.8327 0.181458 Force max component initial, final = 7.19172 0.0513178 Final line search alpha, max atom move = 1 0.0513178 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81658 | 0.81658 | 0.81658 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001302 | | | 0.16 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604 ave 2604 max 2604 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: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27868 Ave neighs/atom = 53.387 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -2158.0547 0 -2158.0547 -11660.761 6405.0407 54 0 -2158.1596 0 -2158.1596 -4264.654 6375.2342 Loop time of 0.075042 on 1 procs for 5 steps with 522 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.05465981 -2158.15849376 -2158.15964378 Force two-norm initial, final = 52.7504 2.03379 Force max component initial, final = 45.3777 1.97782 Final line search alpha, max atom move = 0.000215334 0.000425891 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074524 | 0.074524 | 0.074524 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004091 | | | 0.55 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652 ave 2652 max 2652 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: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 53.6322 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 = 5 39 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) = 3.991 | 3.991 | 3.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2158.1596 0 -2158.1596 -4264.654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 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: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 53.6475 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) = 3.991 | 3.991 | 3.991 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 -2158.1596 -2158.1596 12.047107 102.65162 5.1552241 -4264.654 -4264.654 -495.01014 -12190.512 -108.4395 2.3587969 107.49944 Loop time of 1.19209e-06 on 1 procs for 0 steps with 522 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 | | 1.192e-06 | | |100.00 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14002 ave 14002 max 14002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 53.6475 Neighbor list builds = 0 Dangerous builds = 0 522 -2158.15964378311 eV 2.35879688092554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00