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 -37.773944 0.0000000) to (17.806808 37.773944 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7488017 4.6389054 4.0851619 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -37.773944 0.0000000) to (17.806808 37.773944 4.0851619) create_atoms CPU = 0.001 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7488017 4.6389054 4.0851619 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -37.773944 0.0000000) to (17.806808 37.773944 4.0851619) create_atoms CPU = 0.001 seconds 230 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 29 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 = 458 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 29 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) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1736.308 0 -1736.308 93531.825 57 0 -1900.5448 0 -1900.5448 12380.793 Loop time of 2.47866 on 1 procs for 57 steps with 458 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 = -1736.30803727488 -1900.5429558143 -1900.54475360248 Force two-norm initial, final = 304.23897 0.16934014 Force max component initial, final = 123.53213 0.028651721 Final line search alpha, max atom move = 1.0000000 0.028651721 Iterations, force evaluations = 57 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4701 | 2.4701 | 2.4701 | 0.0 | 99.66 Neigh | 0.0024799 | 0.0024799 | 0.0024799 | 0.0 | 0.10 Comm | 0.0030161 | 0.0030161 | 0.0030161 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003049 | | | 0.12 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2878.00 ave 2878 max 2878 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: 26392.0 ave 26392 max 26392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26392 Ave neighs/atom = 57.624454 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1900.5448 0 -1900.5448 12380.793 5495.6324 65 0 -1900.8742 0 -1900.8742 102.70291 5531.3233 Loop time of 0.238223 on 1 procs for 8 steps with 458 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 = -1900.54475360248 -1900.87398467835 -1900.8742100234 Force two-norm initial, final = 94.404566 1.0100166 Force max component initial, final = 86.232985 0.75594563 Final line search alpha, max atom move = 0.00092630183 0.00070023382 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23676 | 0.23676 | 0.23676 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023833 | 0.00023833 | 0.00023833 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001221 | | | 0.51 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890.00 ave 2890 max 2890 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: 26392.0 ave 26392 max 26392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26392 Ave neighs/atom = 57.624454 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 29 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) = 3.957 | 3.957 | 3.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1900.8742 0 -1900.8742 102.70291 Loop time of 1.842e-06 on 1 procs for 0 steps with 458 atoms 162.9% 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 | | 1.842e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890.00 ave 2890 max 2890 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: 26376.0 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 57.589520 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) = 3.957 | 3.957 | 3.957 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 -1900.8742 -1900.8742 17.831141 76.089107 4.0768751 102.70291 102.70291 42.405555 47.183769 218.51941 2.2559536 318.19731 Loop time of 1.921e-06 on 1 procs for 0 steps with 458 atoms 208.2% 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 | | 1.921e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890.00 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188.0 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26376.0 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 57.589520 Neighbor list builds = 0 Dangerous builds = 0 458 -1900.8742100234 eV 2.25595356086537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02