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_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -43.347229 0.0000000) to (15.325560 43.347229 5.1085199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1085199 6.0204484 5.1085199 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.347229 0.0000000) to (15.325560 43.347229 5.1085199) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1085199 6.0204484 5.1085199 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.347229 0.0000000) to (15.325560 43.347229 5.1085199) create_atoms CPU = 0.001 seconds 292 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaCLKlG/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 6 32 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 = 580 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_958863895234_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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 6 32 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) = 4.371 | 4.371 | 4.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2265.0576 0 -2265.0576 110989.64 112 0 -2463.8532 0 -2463.8532 13873.404 Loop time of 5.3941 on 1 procs for 112 steps with 580 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 = -2265.05756091013 -2463.85080320453 -2463.85323011282 Force two-norm initial, final = 294.30898 0.16743798 Force max component initial, final = 54.120609 0.021542291 Final line search alpha, max atom move = 1.0000000 0.021542291 Iterations, force evaluations = 112 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3805 | 5.3805 | 5.3805 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067712 | 0.0067712 | 0.0067712 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00679 | | | 0.13 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093.00 ave 3093 max 3093 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: 31616.0 ave 31616 max 31616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31616 Ave neighs/atom = 54.510345 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.371 | 4.371 | 4.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -2463.8532 0 -2463.8532 13873.404 6787.3894 120 0 -2464.2651 0 -2464.2651 37.984132 6839.0609 Loop time of 0.232695 on 1 procs for 8 steps with 580 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 = -2463.85323011282 -2464.26297292868 -2464.26509602247 Force two-norm initial, final = 116.30286 0.65893950 Force max component initial, final = 100.09530 0.24226640 Final line search alpha, max atom move = 0.00023692220 5.7398288e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23131 | 0.23131 | 0.23131 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023284 | 0.00023284 | 0.00023284 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001151 | | | 0.49 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035.00 ave 3035 max 3035 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: 32568.0 ave 32568 max 32568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32568 Ave neighs/atom = 56.151724 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 6 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) = 4.002 | 4.002 | 4.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2464.2651 0 -2464.2651 37.984132 Loop time of 1.706e-06 on 1 procs for 0 steps with 580 atoms 175.8% 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 | | 1.706e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3038.00 ave 3038 max 3038 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: 32472.0 ave 32472 max 32472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32472 Ave neighs/atom = 55.986207 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) = 4.002 | 4.002 | 4.002 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 -2464.2651 -2464.2651 15.357897 87.346825 5.0982086 37.984132 37.984132 19.376503 37.935066 56.640826 2.33422 627.34925 Loop time of 1.333e-06 on 1 procs for 0 steps with 580 atoms 150.0% 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 | | 1.333e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3038.00 ave 3038 max 3038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16236.0 ave 16236 max 16236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32472.0 ave 32472 max 32472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32472 Ave neighs/atom = 55.986207 Neighbor list builds = 0 Dangerous builds = 0 580 -2464.26509602247 eV 2.33421997643685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05