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 -30.019687 0.0000000) to (21.227124 30.019687 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7171387 3.8914409 4.0851619 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -30.019687 0.0000000) to (21.227124 30.019687 4.0851619) create_atoms CPU = 0.001 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7171387 3.8914409 4.0851619 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -30.019687 0.0000000) to (21.227124 30.019687 4.0851619) create_atoms CPU = 0.000 seconds 218 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 = 8 23 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 = 434 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 = 8 23 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) = 4.309 | 4.309 | 4.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1670.4856 0 -1670.4856 82737.221 54 0 -1797.2039 0 -1797.2039 18925.851 Loop time of 2.27006 on 1 procs for 54 steps with 434 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 = -1670.48562111853 -1797.20226814635 -1797.20387769137 Force two-norm initial, final = 167.76006 0.17322944 Force max component initial, final = 40.624863 0.025117231 Final line search alpha, max atom move = 1.0000000 0.025117231 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.265 | 2.265 | 2.265 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002303 | 0.002303 | 0.002303 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002722 | | | 0.12 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2259.00 ave 2259 max 2259 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: 25080.0 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 57.788018 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1797.2039 0 -1797.2039 18925.851 5206.3886 73 0 -1798.0958 0 -1798.0958 -133.4692 5262.4608 Loop time of 0.509613 on 1 procs for 19 steps with 434 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 = -1797.20387769137 -1798.09487138785 -1798.09577702559 Force two-norm initial, final = 126.80903 1.2696029 Force max component initial, final = 117.63348 1.1093209 Final line search alpha, max atom move = 0.00029844458 0.00033107081 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50445 | 0.50445 | 0.50445 | 0.0 | 98.99 Neigh | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 0.41 Comm | 0.0005191 | 0.0005191 | 0.0005191 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002555 | | | 0.50 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238.00 ave 2238 max 2238 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: 24744.0 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 57.013825 Neighbor list builds = 1 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 = 8 23 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) = 3.940 | 3.940 | 3.940 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1798.0958 0 -1798.0958 -133.4692 Loop time of 3.484e-06 on 1 procs for 0 steps with 434 atoms 143.5% 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 | | 3.484e-06 | | |100.00 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238.00 ave 2238 max 2238 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: 24744.0 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 57.013825 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) = 3.940 | 3.940 | 3.940 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 -1798.0958 -1798.0958 21.174055 61.058527 4.0704133 -133.4692 -133.4692 -13.49544 -50.394455 -336.5177 2.2689645 429.03445 Loop time of 1.952e-06 on 1 procs for 0 steps with 434 atoms 153.7% 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 | | 1.952e-06 | | |100.00 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2238.00 ave 2238 max 2238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12372.0 ave 12372 max 12372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24744.0 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 57.013825 Neighbor list builds = 0 Dangerous builds = 0 434 -1798.09577702559 eV 2.26896447402704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02