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 -57.917166 0.0000000) to (33.438491 57.917166 5.0032811) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4917377 4.6103217 5.0032811 Created 804 atoms using lattice units in orthogonal box = (0.0000000 -57.917166 0.0000000) to (33.438491 57.917166 5.0032811) create_atoms CPU = 0.002 seconds 804 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4917377 4.6103217 5.0032811 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.917166 0.0000000) to (33.438491 57.917166 5.0032811) create_atoms CPU = 0.002 seconds 806 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 = 13 44 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 0 atoms, new total = 1610 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 = 13 44 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6307.5534 0 -6307.5534 53752.482 34 0 -6700.104 0 -6700.104 5596.5981 Loop time of 5.04011 on 1 procs for 34 steps with 1610 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6307.55336347268 -6700.09751409032 -6700.10401294035 Force two-norm initial, final = 1278.8570 0.33455072 Force max component initial, final = 622.28909 0.038631426 Final line search alpha, max atom move = 1.0000000 0.038631426 Iterations, force evaluations = 34 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0295 | 5.0295 | 5.0295 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046344 | 0.0046344 | 0.0046344 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006009 | | | 0.12 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5757.00 ave 5757 max 5757 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: 93176.0 ave 93176 max 93176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93176 Ave neighs/atom = 57.873292 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6700.104 0 -6700.104 5596.5981 19379.335 39 0 -6700.3609 0 -6700.3609 -14.087843 19440.377 Loop time of 0.696968 on 1 procs for 5 steps with 1610 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 = -6700.10401294036 -6700.36053660582 -6700.36087938879 Force two-norm initial, final = 147.24249 1.0521743 Force max component initial, final = 139.85355 0.64495051 Final line search alpha, max atom move = 0.00020296392 0.00013090168 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.694 | 0.694 | 0.694 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042397 | 0.00042397 | 0.00042397 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002547 | | | 0.37 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5756.00 ave 5756 max 5756 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: 92908.0 ave 92908 max 92908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92908 Ave neighs/atom = 57.706832 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 = 13 44 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) = 4.223 | 4.223 | 4.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6700.3609 0 -6700.3609 -14.087843 Loop time of 2.508e-06 on 1 procs for 0 steps with 1610 atoms 159.5% 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 | | 2.508e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5757.00 ave 5757 max 5757 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: 92900.0 ave 92900 max 92900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92900 Ave neighs/atom = 57.701863 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) = 4.223 | 4.223 | 4.223 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 -6700.3609 -6700.3609 33.412391 116.27263 5.0040266 -14.087843 -14.087843 -53.112037 -32.140301 42.988808 2.2917501 719.69148 Loop time of 2.678e-06 on 1 procs for 0 steps with 1610 atoms 149.4% 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 | | 2.678e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5757.00 ave 5757 max 5757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46450.0 ave 46450 max 46450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92900.0 ave 92900 max 92900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92900 Ave neighs/atom = 57.701863 Neighbor list builds = 0 Dangerous builds = 0 1610 -6700.36087938879 eV 2.29175011054936 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06