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.

Hello,

I have been trying to recreate other oligomers, with an example of the code below:

python .\scripts\run_inference.py --config-name=symmetry inference.symmetry="C4" inference.num_designs=1 inference.output_prefix="example_outputs/C4_oligo" "potentials.guiding_potentials=['type:olig_contacts,weight_intra:1,weight_inter:0.1']" potentials.olig_intra_all=True potentials.olig_inter_all=True potentials.guide_scale=2.0 potentials.guide_decay="quadratic" "contigmap.contigs=[660-660]"

Why does it keep giving me this error?

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.

Is there a way to correct this or extend the memory?

Thank you,

Heather

Start with scripts/run_inference.py and the provided symmetry configuration, then run the reported C4 command while reviewing the CUDA allocation details in the error. Determine whether the requested 660-residue inference can run within a 6 GiB GPU and document a supported correction or limitation.