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 -28.598780 0.0000000) to (2.8598780 28.598780 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8598780 2.8598780 2.8598780 Created 20 atoms using lattice units in orthogonal box = (0.0000000 -28.598780 0.0000000) to (2.8598780 28.598780 2.8598780) create_atoms CPU = 0.001 seconds 20 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8598780 2.8598780 2.8598780 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.598780 0.0000000) to (2.8598780 28.598780 2.8598780) create_atoms CPU = 0.000 seconds 21 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXtUnC1E/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 21 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 1 atoms, new total = 40 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 21 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) = 4.223 | 4.223 | 4.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -173.94686 0 -173.94686 -0.017826896 1 0 -173.94686 0 -173.94686 -0.017826896 Loop time of 0.0206077 on 1 procs for 1 steps with 40 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -173.946860077699 -173.946860077699 -173.946860077698 Force two-norm initial, final = 4.1179488e-08 1.4040259e-08 Force max component initial, final = 2.8851757e-08 9.5256006e-09 Final line search alpha, max atom move = 1.0000000 9.5256006e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020274 | 0.020274 | 0.020274 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010094 | 0.00010094 | 0.00010094 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002332 | | | 1.13 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928.000 ave 928 max 928 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 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) = 4.223 | 4.223 | 4.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -173.94686 0 -173.94686 -0.017826896 467.81323 2 0 -173.94686 0 -173.94686 -3.977442e-07 467.81322 Loop time of 0.0210846 on 1 procs for 1 steps with 40 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -173.946860077698 -173.946860077698 -173.946860077698 Force two-norm initial, final = 9.0157103e-06 2.1001350e-08 Force max component initial, final = 5.2202963e-06 1.2929355e-08 Final line search alpha, max atom move = 1.0000000 1.2929355e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020617 | 0.020617 | 0.020617 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010286 | 0.00010286 | 0.00010286 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003644 | | | 1.73 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928.000 ave 928 max 928 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 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 21 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) = 3.855 | 3.855 | 3.855 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -173.94686 0 -173.94686 -3.9779693e-07 Loop time of 8.119e-06 on 1 procs for 0 steps with 40 atoms 184.8% 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 | | 8.119e-06 | | |100.00 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928.000 ave 928 max 928 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 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) = 3.855 | 3.855 | 3.855 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 -173.94686 -173.94686 2.8598779 57.197559 2.8598779 -3.9779693e-07 -3.9779693e-07 2.1543862e-05 -4.4280921e-05 2.1543668e-05 2.476727 2.3697203e-17 Loop time of 1.1426e-05 on 1 procs for 0 steps with 40 atoms 175.0% 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 | | 1.143e-05 | | |100.00 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928.000 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 40 -173.946860077698 eV 2.47672695553204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00