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 -32.296041 0.0000000) to (15.821764 32.296041 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2191371 3.8755249 4.7171387 Created 300 atoms using lattice units in orthogonal box = (0.0000000 -32.296041 0.0000000) to (15.821764 32.296041 7.0757080) create_atoms CPU = 0.001 seconds 300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2191371 3.8755249 4.7171387 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -32.296041 0.0000000) to (15.821764 32.296041 7.0757080) create_atoms CPU = 0.000 seconds 306 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 = 6 25 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 6 atoms, new total = 600 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 = 6 25 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) = 4.320 | 4.320 | 4.320 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2285.7426 0 -2285.7426 78470.216 112 0 -2490.1597 0 -2490.1597 7572.6472 Loop time of 6.1482 on 1 procs for 112 steps with 600 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 = -2285.74257130545 -2490.15828180651 -2490.15967224327 Force two-norm initial, final = 334.92067 0.14633386 Force max component initial, final = 65.543922 0.022599010 Final line search alpha, max atom move = 1.0000000 0.022599010 Iterations, force evaluations = 112 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1352 | 6.1352 | 6.1352 | 0.0 | 99.79 Neigh | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 0.05 Comm | 0.0044872 | 0.0044872 | 0.0044872 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005489 | | | 0.09 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 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: 34344.0 ave 34344 max 34344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34344 Ave neighs/atom = 57.240000 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.321 | 4.321 | 4.321 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -2490.1597 0 -2490.1597 7572.6472 7231.0953 122 0 -2490.6287 0 -2490.6287 -33.403853 7258.5634 Loop time of 0.332177 on 1 procs for 10 steps with 600 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 = -2490.15967224327 -2490.62632699084 -2490.62872698226 Force two-norm initial, final = 100.74170 0.91216067 Force max component initial, final = 100.28559 0.34839382 Final line search alpha, max atom move = 0.00025223254 8.7876260e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33069 | 0.33069 | 0.33069 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023514 | 0.00023514 | 0.00023514 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001253 | | | 0.38 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2463.00 ave 2463 max 2463 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: 34272.0 ave 34272 max 34272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34272 Ave neighs/atom = 57.120000 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 = 6 25 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) = 3.952 | 3.952 | 3.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2490.6287 0 -2490.6287 -33.403853 Loop time of 1.364e-06 on 1 procs for 0 steps with 600 atoms 146.6% 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 | | 1.364e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2485.00 ave 2485 max 2485 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: 34272.0 ave 34272 max 34272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34272 Ave neighs/atom = 57.120000 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) = 3.952 | 3.952 | 3.952 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 -2490.6287 -2490.6287 15.768862 65.21175 7.0586959 -33.403853 -33.403853 -40.475709 -77.638422 17.902573 2.4107057 414.04347 Loop time of 1.57e-06 on 1 procs for 0 steps with 600 atoms 127.4% 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 | | 1.57e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2485.00 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17136.0 ave 17136 max 17136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34272.0 ave 34272 max 34272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34272 Ave neighs/atom = 57.120000 Neighbor list builds = 0 Dangerous builds = 0 600 -2490.62872698226 eV 2.41070565260089 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06