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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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OOM using ad4 scoring function #114

Open dp-yuanyn opened 6 months ago

dp-yuanyn commented 6 months ago

Describe the bug

I tried to run unidock on nearly 18000 ligands using ad4 scoring, then OOM error: img_v3_029h_ccf6f2aa-79a5-4bdf-bf13-61c45b21bc2g

Expected behavior

No response

To Reproduce

input_file

Environment

No response

Additional Context

No response