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 -29.458522 0.0000000) to (14.729261 29.458522 2.8886457) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3990602 3.3990602 2.8886457 Created 104 atoms using lattice units in orthogonal box = (0.0000000 -29.458522 0.0000000) to (14.729261 29.458522 2.8886457) create_atoms CPU = 0.002 seconds 104 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3990602 3.3990602 2.8886457 Created 106 atoms using lattice units in orthogonal box = (0.0000000 -29.458522 0.0000000) to (14.729261 29.458522 2.8886457) create_atoms CPU = 0.001 seconds 106 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 23 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 = 210 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 23 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) = 4.255 | 4.255 | 4.255 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -791.81781 0 -791.81781 109185.26 48 0 -870.832 0 -870.832 24725.355 Loop time of 2.49438 on 1 procs for 48 steps with 210 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 = -791.817814123998 -870.831201050149 -870.831998613091 Force two-norm initial, final = 146.63611 0.11326316 Force max component initial, final = 56.758232 0.021886267 Final line search alpha, max atom move = 1.0000000 0.021886267 Iterations, force evaluations = 48 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4879 | 2.4879 | 2.4879 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035492 | 0.0035492 | 0.0035492 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002931 | | | 0.12 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1721.00 ave 1721 max 1721 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: 12180.0 ave 12180 max 12180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12180 Ave neighs/atom = 58.000000 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.257 | 4.257 | 4.257 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -870.832 0 -870.832 24725.355 2506.7797 75 0 -871.51025 0 -871.51025 327.00785 2540.368 Loop time of 0.877841 on 1 procs for 27 steps with 210 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 = -870.831998613091 -871.509701645679 -871.51024529146 Force two-norm initial, final = 77.868532 1.4350324 Force max component initial, final = 70.526509 1.2020650 Final line search alpha, max atom move = 0.0032846354 0.0039483454 Iterations, force evaluations = 27 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8692 | 0.8692 | 0.8692 | 0.0 | 99.02 Neigh | 0.0020512 | 0.0020512 | 0.0020512 | 0.0 | 0.23 Comm | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005153 | | | 0.59 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1940.00 ave 1940 max 1940 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: 12052.0 ave 12052 max 12052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12052 Ave neighs/atom = 57.390476 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 = 6 23 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) = 3.888 | 3.888 | 3.888 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -871.51025 0 -871.51025 327.00785 Loop time of 6.265e-06 on 1 procs for 0 steps with 210 atoms 159.6% 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 | | 6.265e-06 | | |100.00 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1940.00 ave 1940 max 1940 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: 12048.0 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 57.371429 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) = 3.888 | 3.888 | 3.888 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 -871.51025 -871.51025 14.653187 60.163357 2.8815919 327.00785 327.00785 -156.54289 774.16372 363.40271 2.371116 124.27776 Loop time of 7.227e-06 on 1 procs for 0 steps with 210 atoms 207.6% 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 | | 7.227e-06 | | |100.00 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1940.00 ave 1940 max 1940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6024.00 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12048.0 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 57.371429 Neighbor list builds = 0 Dangerous builds = 0 210 -871.51024529146 eV 2.37111596252025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03