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 -36.992715 0.0000000) to (18.496357 36.992715 2.8886457) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0601760 4.0601760 2.8886457 Created 164 atoms using lattice units in orthogonal box = (0.0000000 -36.992715 0.0000000) to (18.496357 36.992715 2.8886457) create_atoms CPU = 0.001 seconds 164 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0601760 4.0601760 2.8886457 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.992715 0.0000000) to (18.496357 36.992715 2.8886457) create_atoms CPU = 0.001 seconds 165 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 = 7 28 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 = 329 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 = 7 28 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) = 4.288 | 4.288 | 4.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1313.6318 0 -1313.6318 49766.671 30 0 -1367.4699 0 -1367.4699 11842.258 Loop time of 2.30727 on 1 procs for 30 steps with 329 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 = -1313.63179689055 -1367.46876280306 -1367.46991324601 Force two-norm initial, final = 129.64774 0.13241957 Force max component initial, final = 61.146218 0.022904197 Final line search alpha, max atom move = 1.0000000 0.022904197 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030678 | 0.0030678 | 0.0030678 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002797 | | | 0.12 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636.00 ave 2636 max 2636 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: 19018.0 ave 19018 max 19018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19018 Ave neighs/atom = 57.805471 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.288 | 4.288 | 4.288 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1367.4699 0 -1367.4699 11842.258 3952.9988 43 0 -1367.8047 0 -1367.8047 -326.96976 3976.6681 Loop time of 0.693717 on 1 procs for 13 steps with 329 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1367.46991324601 -1367.80458271449 -1367.80470885751 Force two-norm initial, final = 70.009129 1.6078973 Force max component initial, final = 68.678029 1.0347818 Final line search alpha, max atom move = 0.0029654248 0.0030685675 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68965 | 0.68965 | 0.68965 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087063 | 0.00087063 | 0.00087063 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003192 | | | 0.46 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631.00 ave 2631 max 2631 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: 18932.0 ave 18932 max 18932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18932 Ave neighs/atom = 57.544073 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 = 7 28 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) = 3.919 | 3.919 | 3.919 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1367.8047 0 -1367.8047 -326.96976 Loop time of 6.084e-06 on 1 procs for 0 steps with 329 atoms 197.2% 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 | | 6.084e-06 | | |100.00 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626.00 ave 2626 max 2626 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: 18918.0 ave 18918 max 18918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18918 Ave neighs/atom = 57.501520 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) = 3.919 | 3.919 | 3.919 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 -1367.8047 -1367.8047 18.509903 74.770722 2.8733176 -326.96976 -326.96976 -338.44912 -421.33269 -221.12748 2.3787766 190.92132 Loop time of 6.826e-06 on 1 procs for 0 steps with 329 atoms 234.4% 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 | | 6.826e-06 | | |100.00 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626.00 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459.00 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18918.0 ave 18918 max 18918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18918 Ave neighs/atom = 57.501520 Neighbor list builds = 0 Dangerous builds = 0 329 -1367.80470885751 eV 2.3787766080075 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03