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zrqiao / NeuralPLexer

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
https://doi.org/10.1038/s42256-024-00792-z
BSD 3-Clause Clear License
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Multiple-GPU support #24

Open dingyan20 opened 4 months ago

dingyan20 commented 4 months ago

Hi,

It seems the model runs on only one GPU by default. Is it possible to run it on multiple GPUs. My machine has 4 GPUs. But the memory of each is only about 10 G, which is not enough to run the model.

Thank you very much!

stan1233 commented 3 months ago

You can simply divide the task into four parts, and then add the corresponding GPU number before Python to fully utilize all the GPUs.