Decide what the data structures will look like

md-hpc / cuda

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Decide what the data structures will look like #2

Open ajamias opened 1 week ago

eth1030 commented 1 week ago

[ ] first consider what information we need
[ ] how to store to exploit GPU memory
can come up with a few options with tradeoffs

ajamias commented 1 week ago

Cell list: group particles spatially in a "Rubiks Cube"

I'm thinking that a cell will have the following properties: id: int (this can be the cell list index) particle_list: Particle[N] where $N \stackrel{\text{def}}{=} \texttt{block\_mem} / \texttt{sizeof(Particle)}$ neighboring_cells: Cell[] (if a particle switches cells)

Basically, the size of these lists and structures depend on the hardware parameters