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 -44.0742 0) to (53.9752 44.0742 8.93404) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17571 5.43336 5.95603 Created 1757 atoms create_atoms CPU = 0.000730038 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17571 5.43336 5.95603 Created 1757 atoms create_atoms CPU = 0.000608206 secs 1757 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 = 21 33 4 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 52 atoms, new total = 3462 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 = 21 33 4 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14212.392 0 -14212.392 -1822.2684 60 0 -14307.16 0 -14307.16 -13635.402 Loop time of 6.11125 on 1 procs for 60 steps with 3462 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 = -14212.3918628 -14307.1468194 -14307.159921 Force two-norm initial, final = 57.8744 0.468918 Force max component initial, final = 12.0806 0.0450534 Final line search alpha, max atom move = 1 0.0450534 Iterations, force evaluations = 60 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0987 | 6.0987 | 6.0987 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047972 | 0.0047972 | 0.0047972 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00778 | | | 0.13 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6939 ave 6939 max 6939 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: 184510 ave 184510 max 184510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184510 Ave neighs/atom = 53.2958 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.1 | 5.1 | 5.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -14307.16 0 -14307.16 -13635.402 42506.676 64 0 -14308.019 0 -14308.019 -4078.0943 42252.198 Loop time of 0.445717 on 1 procs for 4 steps with 3462 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14307.159921 -14308.016354 -14308.0189966 Force two-norm initial, final = 405.313 6.10294 Force max component initial, final = 295.1 5.83723 Final line search alpha, max atom move = 4.96212e-05 0.00028965 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44407 | 0.44407 | 0.44407 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001374 | | | 0.31 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 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: 185700 ave 185700 max 185700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185700 Ave neighs/atom = 53.6395 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 = 21 33 4 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) = 4.731 | 4.731 | 4.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14308.019 0 -14308.019 -4078.0943 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3462 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: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 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: 185802 ave 185802 max 185802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185802 Ave neighs/atom = 53.669 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) = 4.731 | 4.731 | 4.731 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 -14308.019 -14308.019 53.800201 88.14846 8.9094454 -4078.0943 -4078.0943 -62.699977 -12392.318 220.73453 2.3208673 970.57677 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3462 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 | | 1.907e-06 | | |100.00 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92901 ave 92901 max 92901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185802 ave 185802 max 185802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185802 Ave neighs/atom = 53.669 Neighbor list builds = 0 Dangerous builds = 0 3462 -14308.0189965929 eV 2.32086727223699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06