diff --git a/bench-accel/bench_granular/in.granular b/bench-accel/bench_granular/in.granular index 58bacd340..8c0f621aa 100644 --- a/bench-accel/bench_granular/in.granular +++ b/bench-accel/bench_granular/in.granular @@ -1,32 +1,32 @@ # granular chute flow units lj -atom_style granular +atom_style sphere boundary p p fs newton off communicate single vel yes read_data data.granular pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 pair_coeff * * neighbor 0.1 bin neigh_modify delay 5 every 1 timestep 0.0001 group bottom type 2 group active subtract all bottom neigh_modify exclude group bottom bottom fix 1 all gravity 1.0 chute 26.0 fix 2 bottom freeze fix 3 active nve/sphere compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo_modify norm no thermo 10 run 100 diff --git a/bench-accel/bench_tersoff-table/Si.tersoff b/bench-accel/bench_tersoff-table/Si.tersoff new file mode 100644 index 000000000..5709c0769 --- /dev/null +++ b/bench-accel/bench_tersoff-table/Si.tersoff @@ -0,0 +1,5 @@ +# The later Tersoff potential for Silicon +# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248) + +Si Si Si 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 + diff --git a/bench-accel/bench_tersoff-table/in.tersoff-table b/bench-accel/bench_tersoff-table/in.tersoff-table new file mode 100644 index 000000000..86eb3f73b --- /dev/null +++ b/bench-accel/bench_tersoff-table/in.tersoff-table @@ -0,0 +1,25 @@ +# bulk Si via Tersoff + +units metal +atom_style atomic + +lattice diamond 5.431 +region box block 0 20 0 20 0 10 +create_box 1 box +create_atoms 1 box + +pair_style tersoff/table +pair_coeff * * Si.tersoff Si +mass 1 28.06 + +velocity all create 1000.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.001 +thermo 10 + +run 100