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 -33.687108 0.0000000) to (16.843554 33.687108 2.8886457) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9631892 3.9631892 2.8886457 Created 136 atoms using lattice units in orthogonal box = (0.0000000 -33.687108 0.0000000) to (16.843554 33.687108 2.8886457) create_atoms CPU = 0.001 seconds 136 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9631892 3.9631892 2.8886457 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.687108 0.0000000) to (16.843554 33.687108 2.8886457) create_atoms CPU = 0.001 seconds 138 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 26 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 = 274 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 26 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) = 4.273 | 4.273 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1023.5099 0 -1023.5099 105775.98 55 0 -1136.6784 0 -1136.6784 20772.854 Loop time of 3.74396 on 1 procs for 55 steps with 274 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 = -1023.50993445884 -1136.67736821662 -1136.67843839766 Force two-norm initial, final = 321.99047 0.12956856 Force max component initial, final = 135.38430 0.024821001 Final line search alpha, max atom move = 1.0000000 0.024821001 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7348 | 3.7348 | 3.7348 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052034 | 0.0052034 | 0.0052034 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004007 | | | 0.11 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2281.00 ave 2281 max 2281 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: 15908.0 ave 15908 max 15908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15908 Ave neighs/atom = 58.058394 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.273 | 4.273 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1136.6784 0 -1136.6784 20772.854 3278.0965 73 0 -1137.3296 0 -1137.3296 -901.21965 3313.364 Loop time of 0.723402 on 1 procs for 18 steps with 274 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 = -1136.67843839766 -1137.32895416302 -1137.32959176399 Force two-norm initial, final = 94.555902 3.4397126 Force max component initial, final = 90.484170 2.4367282 Final line search alpha, max atom move = 0.0032762241 0.0079832676 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7161 | 0.7161 | 0.7161 | 0.0 | 98.99 Neigh | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.38 Comm | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003462 | | | 0.48 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296.00 ave 2296 max 2296 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: 15724.0 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15724 Ave neighs/atom = 57.386861 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 = 7 26 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) = 3.905 | 3.905 | 3.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1137.3296 0 -1137.3296 -901.21965 Loop time of 6.294e-06 on 1 procs for 0 steps with 274 atoms 174.8% 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 | | 6.294e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296.00 ave 2296 max 2296 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: 15724.0 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15724 Ave neighs/atom = 57.386861 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) = 3.905 | 3.905 | 3.905 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 -1137.3296 -1137.3296 16.835581 68.460294 2.8747646 -901.21965 -901.21965 -700.8757 -1197.2734 -805.50989 2.3300114 203.39646 Loop time of 6.735e-06 on 1 procs for 0 steps with 274 atoms 222.7% 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 | | 6.735e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296.00 ave 2296 max 2296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7862.00 ave 7862 max 7862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15724.0 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15724 Ave neighs/atom = 57.386861 Neighbor list builds = 0 Dangerous builds = 0 274 -1137.32959176399 eV 2.33001135308322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04