CUDA Stream optimisations for 1:1 ligand docking

dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

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CUDA Stream optimisations for 1:1 ligand docking #55

Closed envidian closed 9 months ago

envidian commented 10 months ago

Adds vina_cuda_worker class to allow batching of 1:1 docking, using CUDA Streams. Expected improvement atleast 2x depending on various parameters. Benchmarking and reference code provided.

envidian commented 10 months ago

Could someone comment on the patch please ? Is there a workflow that needs to be activated, or any tests to be run ?

envidian commented 9 months ago

Will perform additional testing, along with the warp changes.