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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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Internal error occurred while running Uni-Dock using ad4 scoring function #82

Closed dp-yuanyn closed 8 months ago

dp-yuanyn commented 8 months ago

Describe the bug

20240301-204856

Expected behavior

No response

To Reproduce

Here are the input files and running command (in run.sh):

failed_ad4.zip

Environment

CUDA: 12.0.0 GPU: T4 Version: v1.1.0

Additional Context

No response

ysyecust commented 8 months ago

fixed in https://github.com/dptech-corp/Uni-Dock/commit/cb2939e78d4e5c936f1be84b8045336c6d71fcf0