Jack Archer

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chain break doesn't work as expected

So I also ran into this problem. Also it seems like the downstream processing using this pipeline https://github.com/nrbennet/dl_binder_design is designed to only work with target and binder? Is there a...

RuntimeError: CUDA out of memory. Tried to allocate 638.00 MiB (GPU 0; 6.00 GiB total capacity; 3.23 GiB already allocated; 117.44 MiB free; 4.13 GiB reserved in total by PyTorch) Set the environment variable HYDRA_FULL_ERROR=1 for a complete stack trace.

I think the problem is you're trying to diffuse a protein that is too large for your GPU to handle. If that is not crucial to your design, try reducing...