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 = 2.8598780 2.8598780 2.8598780 Created orthogonal box = (0.0000000 -32.355826 0.0000000) to (4.9534539 32.355826 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9534539 4.0444782 4.6701612 Created 96 atoms using lattice units in orthogonal box = (0.0000000 -32.355826 0.0000000) to (4.9534539 32.355826 7.0052417) create_atoms CPU = 0.001 seconds 96 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9534539 4.0444782 4.6701612 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -32.355826 0.0000000) to (4.9534539 32.355826 7.0052417) create_atoms CPU = 0.000 seconds 102 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXXhMMEm/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 24 3 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 6 atoms, new total = 192 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 24 3 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) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -834.94493 0 -834.94493 -0.017807009 1 0 -834.94493 0 -834.94493 -0.01780701 Loop time of 0.0558095 on 1 procs for 1 steps with 192 atoms 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -834.944928372929 -834.944928372929 -834.944928372935 Force two-norm initial, final = 9.2893289e-08 3.0808138e-08 Force max component initial, final = 2.6781811e-08 8.8341288e-09 Final line search alpha, max atom move = 1.0000000 8.8341288e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055588 | 0.055588 | 0.055588 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4953e-05 | 6.4953e-05 | 6.4953e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001562 | | | 0.28 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -834.94493 0 -834.94493 -0.01780701 2245.5035 2 0 -834.94493 0 -834.94493 -2.1832069e-06 2245.5035 Loop time of 0.067011 on 1 procs for 1 steps with 192 atoms 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -834.944928372934 -834.944928372934 -834.944928372944 Force two-norm initial, final = 4.3227463e-05 1.2567696e-07 Force max component initial, final = 2.5119181e-05 1.0239614e-07 Final line search alpha, max atom move = 1.0000000 1.0239614e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066686 | 0.066686 | 0.066686 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5418e-05 | 5.5418e-05 | 5.5418e-05 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002693 | | | 0.40 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 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 = 2 24 3 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) = 3.908 | 3.908 | 3.908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -834.94493 0 -834.94493 -2.1832069e-06 Loop time of 2.513e-06 on 1 procs for 0 steps with 192 atoms 199.0% 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 | | 2.513e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 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) = 3.908 | 3.908 | 3.908 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 -834.94493 -834.94493 4.9534539 64.711651 7.0052417 -2.1832069e-06 -2.1832069e-06 3.5411091e-05 -7.3060091e-05 3.109938e-05 2.476727 7.8625117e-17 Loop time of 2.342e-06 on 1 procs for 0 steps with 192 atoms 213.5% 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 | | 2.342e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568.00 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5568.00 ave 5568 max 5568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 192 -834.944928372944 eV 2.47672695551399 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00