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 -40.868159 0.0000000) to (3.6122691 40.868159 5.1085199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6122691 5.1085199 5.1085199 Created 64 atoms using lattice units in orthogonal box = (0.0000000 -40.868159 0.0000000) to (3.6122691 40.868159 5.1085199) create_atoms CPU = 0.001 seconds 64 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6122691 5.1085199 5.1085199 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -40.868159 0.0000000) to (3.6122691 40.868159 5.1085199) create_atoms CPU = 0.000 seconds 66 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXf7nMGz/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 = 2 30 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 = 130 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 = 2 30 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) = 4.294 | 4.294 | 4.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -369.93333 0 -369.93333 357898.09 193 0 -551.39829 0 -551.39829 31772.865 Loop time of 2.07824 on 1 procs for 193 steps with 130 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 = -369.933333782719 -551.397882551462 -551.39829184703 Force two-norm initial, final = 737.30330 0.069901796 Force max component initial, final = 368.64278 0.010265699 Final line search alpha, max atom move = 1.0000000 0.010265699 Iterations, force evaluations = 193 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0663 | 2.0663 | 2.0663 | 0.0 | 99.42 Neigh | 0.0021599 | 0.0021599 | 0.0021599 | 0.0 | 0.10 Comm | 0.005989 | 0.005989 | 0.005989 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003818 | | | 0.18 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1921.00 ave 1921 max 1921 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: 7520.00 ave 7520 max 7520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7520 Ave neighs/atom = 57.846154 Neighbor list builds = 3 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.295 | 4.295 | 4.295 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -551.39829 0 -551.39829 31772.865 1508.3087 337 0 -555.53769 0 -555.53769 -733.91803 1540.0459 Loop time of 1.0225 on 1 procs for 144 steps with 130 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -551.39829184703 -555.537301484177 -555.53768516346 Force two-norm initial, final = 100.84827 1.4787086 Force max component initial, final = 99.948411 0.72117711 Final line search alpha, max atom move = 0.0016283881 0.0011743563 Iterations, force evaluations = 144 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 98.77 Neigh | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.10 Comm | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009313 | | | 0.91 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1504.00 ave 1504 max 1504 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: 7388.00 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7388 Ave neighs/atom = 56.830769 Neighbor list builds = 2 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 = 2 30 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) = 3.923 | 3.923 | 3.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -555.53769 0 -555.53769 -733.91803 Loop time of 1.84e-06 on 1 procs for 0 steps with 130 atoms 163.0% 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 | | 1.84e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1507.00 ave 1507 max 1507 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: 7388.00 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7388 Ave neighs/atom = 56.830769 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) = 3.923 | 3.923 | 3.923 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 -555.53769 -555.53769 3.8850315 79.78562 4.9683766 -733.91803 -733.91803 -785.93919 -732.36599 -683.44892 2.3869242 39.135382 Loop time of 1.538e-06 on 1 procs for 0 steps with 130 atoms 195.1% 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 | | 1.538e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1507.00 ave 1507 max 1507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3694.00 ave 3694 max 3694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7388.00 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7388 Ave neighs/atom = 56.830769 Neighbor list builds = 0 Dangerous builds = 0 130 -555.53768516346 eV 2.38692423311175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03