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 -46.934937 0.0000000) to (9.5805539 46.934937 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3547972 4.2668125 4.7171387 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -46.934937 0.0000000) to (9.5805539 46.934937 7.0757080) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3547972 4.2668125 4.7171387 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -46.934937 0.0000000) to (9.5805539 46.934937 7.0757080) create_atoms CPU = 0.001 seconds 266 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 = 4 36 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 = 530 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 = 4 36 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) = 4.331 | 4.331 | 4.331 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2018.1377 0 -2018.1377 89413.266 66 0 -2202.2988 0 -2202.2988 11460.345 Loop time of 3.41123 on 1 procs for 66 steps with 530 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 = -2018.1377100244 -2202.29657788146 -2202.29875131465 Force two-norm initial, final = 326.46998 0.20390940 Force max component initial, final = 86.094572 0.037845885 Final line search alpha, max atom move = 1.0000000 0.037845885 Iterations, force evaluations = 66 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4022 | 3.4022 | 3.4022 | 0.0 | 99.73 Neigh | 0.0026723 | 0.0026723 | 0.0026723 | 0.0 | 0.08 Comm | 0.002936 | 0.002936 | 0.002936 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003466 | | | 0.10 Nlocal: 530.000 ave 530 max 530 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: 30504.0 ave 30504 max 30504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30504 Ave neighs/atom = 57.554717 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.332 | 4.332 | 4.332 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2202.2988 0 -2202.2988 11460.345 6363.3639 75 0 -2202.6721 0 -2202.6721 -89.101918 6403.5663 Loop time of 0.305294 on 1 procs for 9 steps with 530 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 = -2202.29875131465 -2202.67065163965 -2202.67208977167 Force two-norm initial, final = 99.187335 0.94529333 Force max component initial, final = 94.597436 0.51405499 Final line search alpha, max atom move = 0.00029855813 0.00015347529 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30359 | 0.30359 | 0.30359 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025972 | 0.00025972 | 0.00025972 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001448 | | | 0.47 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689.00 ave 2689 max 2689 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: 30504.0 ave 30504 max 30504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30504 Ave neighs/atom = 57.554717 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 = 4 36 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) = 3.963 | 3.963 | 3.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2202.6721 0 -2202.6721 -89.101918 Loop time of 1.95e-06 on 1 procs for 0 steps with 530 atoms 153.8% 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 | | 1.95e-06 | | |100.00 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707.00 ave 2707 max 2707 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: 30480.0 ave 30480 max 30480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30480 Ave neighs/atom = 57.509434 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) = 3.963 | 3.963 | 3.963 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 -2202.6721 -2202.6721 9.5658772 94.66733 7.0712628 -89.101918 -89.101918 -117.13251 -129.70954 -20.4637 2.2767984 371.89266 Loop time of 1.875e-06 on 1 procs for 0 steps with 530 atoms 426.7% 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 | | 1.875e-06 | | |100.00 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707.00 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15240.0 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30480.0 ave 30480 max 30480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30480 Ave neighs/atom = 57.509434 Neighbor list builds = 0 Dangerous builds = 0 530 -2202.67208977167 eV 2.27679836759537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03