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 -33.438491 0.0000000) to (23.644584 33.438491 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5877551 4.9908196 4.0851619 Created 267 atoms using lattice units in orthogonal box = (0.0000000 -33.438491 0.0000000) to (23.644584 33.438491 4.0851619) create_atoms CPU = 0.001 seconds 267 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5877551 4.9908196 4.0851619 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -33.438491 0.0000000) to (23.644584 33.438491 4.0851619) create_atoms CPU = 0.001 seconds 269 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 = 9 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 = 536 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 = 9 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) = 4.333 | 4.333 | 4.333 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2140.0217 0 -2140.0217 43776.689 83 0 -2223.9976 0 -2223.9976 8860.0629 Loop time of 4.40864 on 1 procs for 83 steps with 536 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 = -2140.02167772603 -2223.99592051491 -2223.99762203531 Force two-norm initial, final = 167.99913 0.18467254 Force max component initial, final = 80.935065 0.065464914 Final line search alpha, max atom move = 1.0000000 0.065464914 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3982 | 4.3982 | 4.3982 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049169 | 0.0049169 | 0.0049169 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005554 | | | 0.13 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2610.00 ave 2610 max 2610 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: 30872.0 ave 30872 max 30872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30872 Ave neighs/atom = 57.597015 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.333 | 4.333 | 4.333 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -2223.9976 0 -2223.9976 8860.0629 6459.7785 92 0 -2224.4138 0 -2224.4138 -34.107535 6490.8298 Loop time of 0.305963 on 1 procs for 9 steps with 536 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 = -2223.99762203531 -2224.41361392047 -2224.41380623234 Force two-norm initial, final = 104.14939 0.86327460 Force max component initial, final = 103.62837 0.38574673 Final line search alpha, max atom move = 0.0010307278 0.00039759987 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30426 | 0.30426 | 0.30426 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024942 | 0.00024942 | 0.00024942 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001457 | | | 0.48 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604.00 ave 2604 max 2604 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: 30750.0 ave 30750 max 30750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30750 Ave neighs/atom = 57.369403 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 = 9 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) = 3.964 | 3.964 | 3.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2224.4138 0 -2224.4138 -34.107535 Loop time of 2.237e-06 on 1 procs for 0 steps with 536 atoms 178.8% 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 | | 2.237e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2601.00 ave 2601 max 2601 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: 30740.0 ave 30740 max 30740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30740 Ave neighs/atom = 57.350746 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) = 3.964 | 3.964 | 3.964 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 -2224.4138 -2224.4138 23.579244 67.414293 4.0833664 -34.107535 -34.107535 36.511898 -43.659814 -95.17469 2.2692845 537.98998 Loop time of 1.823e-06 on 1 procs for 0 steps with 536 atoms 164.6% 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 | | 1.823e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2601.00 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15370.0 ave 15370 max 15370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30740.0 ave 30740 max 30740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30740 Ave neighs/atom = 57.350746 Neighbor list builds = 0 Dangerous builds = 0 536 -2224.41380623234 eV 2.26928450067921 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04