LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -30.296372 0.0000000) to (37.105326 30.296372 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7224960 4.4067450 4.7171387 Created 657 atoms using lattice units in orthogonal box = (0.0000000 -30.296372 0.0000000) to (37.105326 30.296372 7.0757080) create_atoms CPU = 0.001 seconds 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7224960 4.4067450 4.7171387 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.296372 0.0000000) to (37.105326 30.296372 7.0757080) create_atoms CPU = 0.001 seconds 663 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 = 14 23 3 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 0 atoms, new total = 1320 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_473463498269_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 14 23 3 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5122.5931 0 -5122.5931 66997.18 81 0 -5469.255 0 -5469.255 9365.793 Loop time of 11.275 on 1 procs for 81 steps with 1320 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5122.5930997379 -5469.25019682491 -5469.25495552497 Force two-norm initial, final = 401.58763 0.29441116 Force max component initial, final = 120.66497 0.083494437 Final line search alpha, max atom move = 1.0000000 0.083494437 Iterations, force evaluations = 81 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.25 | 11.25 | 11.25 | 0.0 | 99.78 Neigh | 0.0079933 | 0.0079933 | 0.0079933 | 0.0 | 0.07 Comm | 0.0063241 | 0.0063241 | 0.0063241 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01103 | | | 0.10 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689.00 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75670.0 ave 75670 max 75670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75670 Ave neighs/atom = 57.325758 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -5469.255 0 -5469.255 9365.793 15908.41 88 0 -5469.8377 0 -5469.8377 -110.44488 15989.158 Loop time of 0.664226 on 1 procs for 7 steps with 1320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5469.25495552497 -5469.83631650964 -5469.83771209107 Force two-norm initial, final = 200.60711 2.1593237 Force max component initial, final = 187.03806 1.1785469 Final line search alpha, max atom move = 0.00015241302 0.00017962590 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66174 | 0.66174 | 0.66174 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029689 | 0.00029689 | 0.00029689 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002194 | | | 0.33 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688.00 ave 3688 max 3688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75552.0 ave 75552 max 75552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75552 Ave neighs/atom = 57.236364 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 = 14 23 3 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) = 4.061 | 4.061 | 4.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5469.8377 0 -5469.8377 -110.44488 Loop time of 2.168e-06 on 1 procs for 0 steps with 1320 atoms 184.5% 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 | | 2.168e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688.00 ave 3688 max 3688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75472.0 ave 75472 max 75472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75472 Ave neighs/atom = 57.175758 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) = 4.061 | 4.061 | 4.061 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 -5469.8377 -5469.8377 37.122615 60.975714 7.0636656 -110.44488 -110.44488 -118.15007 -97.990879 -115.1937 2.2522708 1443.4627 Loop time of 2.521e-06 on 1 procs for 0 steps with 1320 atoms 119.0% 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 | | 2.521e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688.00 ave 3688 max 3688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37736.0 ave 37736 max 37736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75472.0 ave 75472 max 75472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75472 Ave neighs/atom = 57.175758 Neighbor list builds = 0 Dangerous builds = 0 1320 -5469.83771209107 eV 2.2522708066359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13