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High CUDA memory usage while generating ligands #40

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CADDfarmer opened this issue Oct 20, 2023 · 0 comments
Open

High CUDA memory usage while generating ligands #40

CADDfarmer opened this issue Oct 20, 2023 · 0 comments

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@CADDfarmer
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Hi all,

When I ran generate_ligands.py with parameters "--sanitize --relax --num_nodes_lig 50 --n_samples 20" in moad_fullatom_cond model.
It took 5368MB CUDA memory!!!

Is it OK for only sampling 20 molecules with high CUDA memory usage?
And, how can I generate 10 thousand or more molecules?
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@CADDfarmer