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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
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OOM Errors when running EnamineHTS_single_batch.ini on a machine with RTX3090 #51

Open WangyangBit opened 5 months ago

WangyangBit commented 5 months ago

Thanks for great work!

I'm trying to reproduce experimental results of EnamineHTS but was unable to deal with the CUDA OOM error in inference step.

I have tried methods in #47 however the error is still here.

Here is my screenshot of nvidia-smi: image

and here are tracebacks of the error: image

I have no idea on how to deal with this.