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 -46.5809 0) to (23.289 46.5809 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.22463 3.22463 2.88865 Created 261 atoms create_atoms CPU = 0.000196934 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.22463 3.22463 2.88865 Created 261 atoms create_atoms CPU = 7.31945e-05 secs 261 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 = 9 35 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 2 atoms, new total = 520 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 = 9 35 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) = 4.338 | 4.338 | 4.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2120.8243 0 -2120.8243 26643.972 30 0 -2164.6016 0 -2164.6016 3317.6515 Loop time of 0.692845 on 1 procs for 30 steps with 520 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 = -2120.82430796 -2164.5996245 -2164.60162156 Force two-norm initial, final = 78.1343 0.158332 Force max component initial, final = 26.793 0.0330161 Final line search alpha, max atom move = 1 0.0330161 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69072 | 0.69072 | 0.69072 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008323 | | | 0.12 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 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: 30012 ave 30012 max 30012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30012 Ave neighs/atom = 57.7154 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.338 | 4.338 | 4.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -2164.6016 0 -2164.6016 3317.6515 6267.3379 31 0 -2164.602 0 -2164.602 2765.5659 6269.3475 Loop time of 0.0435262 on 1 procs for 1 steps with 520 atoms 114.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.60162156 -2164.60162156 -2164.60201087 Force two-norm initial, final = 3.02466 1.34861 Force max component initial, final = 2.89479 1.28787 Final line search alpha, max atom move = 0.000345449 0.000444892 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043257 | 0.043257 | 0.043257 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001965 | | | 0.45 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 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: 30028 ave 30028 max 30028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30028 Ave neighs/atom = 57.7462 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 = 9 35 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) = 3.969 | 3.969 | 3.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2164.602 0 -2164.602 2765.5659 Loop time of 1.19209e-06 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 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: 30028 ave 30028 max 30028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30028 Ave neighs/atom = 57.7462 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) = 3.969 | 3.969 | 3.969 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 -2164.602 -2164.602 23.29072 93.161802 2.8893593 2765.5659 2765.5659 -329.14811 8531.9448 93.901087 2.3779864 197.82969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15014 ave 15014 max 15014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30028 ave 30028 max 30028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30028 Ave neighs/atom = 57.7462 Neighbor list builds = 0 Dangerous builds = 0 520 -2164.60201087305 eV 2.37798641243578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00