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 -46.467517 0.0000000) to (9.4851421 46.467517 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3114282 4.2243197 4.6701612 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -46.467517 0.0000000) to (9.4851421 46.467517 7.0052417) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3114282 4.2243197 4.6701612 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -46.467517 0.0000000) to (9.4851421 46.467517 7.0052417) create_atoms CPU = 0.001 seconds 266 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCNYnKO/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 = 4 35 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 2 atoms, new total = 528 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 = 4 35 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) = 4.351 | 4.351 | 4.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1996.5592 0 -1996.5592 138803.08 85 0 -2284.5667 0 -2284.5667 6395.679 Loop time of 4.71898 on 1 procs for 85 steps with 528 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 = -1996.55923384895 -2284.5650474998 -2284.56669015112 Force two-norm initial, final = 1008.1746 0.15701112 Force max component initial, final = 344.75988 0.023122114 Final line search alpha, max atom move = 1.0000000 0.023122114 Iterations, force evaluations = 85 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7103 | 4.7103 | 4.7103 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041846 | 0.0041846 | 0.0041846 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004533 | | | 0.10 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2828.00 ave 2828 max 2828 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: 30672.0 ave 30672 max 30672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30672 Ave neighs/atom = 58.090909 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.351 | 4.351 | 4.351 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2284.5667 0 -2284.5667 6395.679 6175.1346 92 0 -2284.7459 0 -2284.7459 -153.3829 6197.9093 Loop time of 0.255629 on 1 procs for 7 steps with 528 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 = -2284.56669015112 -2284.74528755621 -2284.74586760616 Force two-norm initial, final = 60.920952 1.0914495 Force max component initial, final = 59.326942 0.78788800 Final line search alpha, max atom move = 0.00044499779 0.00035060842 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25426 | 0.25426 | 0.25426 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021957 | 0.00021957 | 0.00021957 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001151 | | | 0.45 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 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: 30544.0 ave 30544 max 30544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30544 Ave neighs/atom = 57.848485 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 = 4 35 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) = 3.983 | 3.983 | 3.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2284.7459 0 -2284.7459 -153.3829 Loop time of 2.267e-06 on 1 procs for 0 steps with 528 atoms 132.3% 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 | | 2.267e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 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: 30516.0 ave 30516 max 30516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30516 Ave neighs/atom = 57.795455 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) = 3.983 | 3.983 | 3.983 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 -2284.7459 -2284.7459 9.4761382 93.525484 6.9933274 -153.3829 -153.3829 -203.47786 -140.28186 -116.38898 2.2916569 336.10907 Loop time of 1.555e-06 on 1 procs for 0 steps with 528 atoms 192.9% 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 | | 1.555e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15258.0 ave 15258 max 15258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30516.0 ave 30516 max 30516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30516 Ave neighs/atom = 57.795455 Neighbor list builds = 0 Dangerous builds = 0 528 -2284.74586760616 eV 2.29165693419331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05