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 -41.258113 0.0000000) to (29.173891 41.258113 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5762967 3.6404217 4.0851619 Created 407 atoms using lattice units in orthogonal box = (0.0000000 -41.258113 0.0000000) to (29.173891 41.258113 4.0851619) create_atoms CPU = 0.001 seconds 407 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5762967 3.6404217 4.0851619 Created 409 atoms using lattice units in orthogonal box = (0.0000000 -41.258113 0.0000000) to (29.173891 41.258113 4.0851619) create_atoms CPU = 0.001 seconds 409 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 = 11 31 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 = 816 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 = 11 31 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3255.3229 0 -3255.3229 46270.398 125 0 -3389.5865 0 -3389.5865 6078.9202 Loop time of 10.1769 on 1 procs for 125 steps with 816 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3255.32290750278 -3389.58403527131 -3389.58647714021 Force two-norm initial, final = 140.61589 0.21555935 Force max component initial, final = 41.309279 0.044174707 Final line search alpha, max atom move = 1.0000000 0.044174707 Iterations, force evaluations = 125 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.156 | 10.156 | 10.156 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095014 | 0.0095014 | 0.0095014 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01109 | | | 0.11 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582.00 ave 3582 max 3582 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: 46982.0 ave 46982 max 46982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46982 Ave neighs/atom = 57.575980 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -3389.5865 0 -3389.5865 6078.9202 9834.2896 133 0 -3389.8768 0 -3389.8768 71.370681 9866.7718 Loop time of 0.433579 on 1 procs for 8 steps with 816 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3389.58647714021 -3389.87512076665 -3389.87678260346 Force two-norm initial, final = 86.915305 1.1613705 Force max component initial, final = 84.223029 0.50757059 Final line search alpha, max atom move = 0.00026593584 0.00013498121 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43116 | 0.43116 | 0.43116 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037299 | 0.00037299 | 0.00037299 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002049 | | | 0.47 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4212.00 ave 4212 max 4212 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: 46914.0 ave 46914 max 46914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46914 Ave neighs/atom = 57.492647 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 = 11 32 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) = 4.035 | 4.035 | 4.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3389.8768 0 -3389.8768 71.370681 Loop time of 2.174e-06 on 1 procs for 0 steps with 816 atoms 184.0% 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 | | 2.174e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4212.00 ave 4212 max 4212 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: 46880.0 ave 46880 max 46880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46880 Ave neighs/atom = 57.450980 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) = 4.035 | 4.035 | 4.035 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 -3389.8768 -3389.8768 29.126964 83.138224 4.074545 71.370681 71.370681 82.287257 55.600449 76.224336 2.2785001 461.65858 Loop time of 2.186e-06 on 1 procs for 0 steps with 816 atoms 183.0% 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 | | 2.186e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4212.00 ave 4212 max 4212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440.0 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46880.0 ave 46880 max 46880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46880 Ave neighs/atom = 57.450980 Neighbor list builds = 0 Dangerous builds = 0 816 -3389.87678260346 eV 2.27850005309518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10