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 -37.539801 0.0000000) to (26.544648 37.539801 5.1085199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8988107 4.8662705 5.1085199 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -37.539801 0.0000000) to (26.544648 37.539801 5.1085199) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8988107 4.8662705 5.1085199 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -37.539801 0.0000000) to (26.544648 37.539801 5.1085199) create_atoms CPU = 0.001 seconds 440 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvrFWuE/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 = 10 28 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 = 872 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 = 10 28 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3192.1052 0 -3192.1052 176258.25 124 0 -3701.6237 0 -3701.6237 19557.453 Loop time of 8.50343 on 1 procs for 124 steps with 872 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3192.1051542018 -3701.62197726669 -3701.62374295799 Force two-norm initial, final = 1043.7790 0.17009309 Force max component initial, final = 215.07681 0.024150005 Final line search alpha, max atom move = 1.0000000 0.024150005 Iterations, force evaluations = 124 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4785 | 8.4785 | 8.4785 | 0.0 | 99.71 Neigh | 0.0042496 | 0.0042496 | 0.0042496 | 0.0 | 0.05 Comm | 0.0098955 | 0.0098955 | 0.0098955 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01077 | | | 0.13 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705.00 ave 3705 max 3705 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: 47568.0 ave 47568 max 47568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47568 Ave neighs/atom = 54.550459 Neighbor list builds = 1 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -3701.6237 0 -3701.6237 19557.453 10181.084 135 0 -3702.6496 0 -3702.6496 -276.50056 10296.513 Loop time of 0.503342 on 1 procs for 11 steps with 872 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 = -3701.62374295799 -3702.64880915866 -3702.64964085679 Force two-norm initial, final = 227.17290 3.3010970 Force max component initial, final = 172.25476 2.5136204 Final line search alpha, max atom move = 0.00038455003 0.00096661281 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5004 | 0.5004 | 0.5004 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041219 | 0.00041219 | 0.00041219 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002531 | | | 0.50 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3694.00 ave 3694 max 3694 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: 48708.0 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 55.857798 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 = 10 28 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) = 4.050 | 4.050 | 4.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3702.6496 0 -3702.6496 -276.50056 Loop time of 1.891e-06 on 1 procs for 0 steps with 872 atoms 158.6% 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 | | 1.891e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 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: 48604.0 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 55.738532 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) = 4.050 | 4.050 | 4.050 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 -3702.6496 -3702.6496 26.780366 74.793245 5.1405699 -276.50056 -276.50056 -228.72508 -389.6371 -211.1395 2.367003 961.59326 Loop time of 2.095e-06 on 1 procs for 0 steps with 872 atoms 190.9% 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 | | 2.095e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684.00 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24302.0 ave 24302 max 24302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48604.0 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 55.738532 Neighbor list builds = 0 Dangerous builds = 0 872 -3702.64964085679 eV 2.36700295005216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09