Hallucination w/ receptor crashing while saving output

[Paulther]

Hi, I have been trying to hallucinate some new designs to bind a particular target. The hallucination script crashes while trying to save the output. Input command: python hallucinate.py --pdb antiIL6_shorter_bound.pdb --contigs=A32-33,A55-58,A103-106,A170,A174-178,A212-213,A239-240 --force_aa=A32-33,A55-58,A103-106,A170,A174-178,A212-213,A239-240 --len=125-150 --receptor IL6_Ligand_Shortened_Alpha_CB.pdb --out IL6/IL6 --num=200 --steps=g10 --exclude_aa C --save_pdb=True

Output: Using CUDA device(s): cuda:0: (NVIDIA GeForce RTX 3080);

Parsing input pdb... Parsing receptor pdb...

Generating IL6_0, length 201... Forcing amino acids: A32R,A33Y,A55Y,A56D,A57G,A58D,A103V,A104V,A105T,A106G,A170N,A174G,A175T,A176Y,A177A,A178Y,A212K,A213S,A239N,A240F, and 61 receptor positions Calculating 100 background distributions... Loss term | Weight
cce 1.00 entropy 1.00 kl 1.00

Stage 0 Starting gradient descent... step avg loss cce entropy kl 0 2.7400 5.0881 3.2141 -0.0821 10 2.5137 4.5615 3.0856 -0.1060 final 2.4549 4.3876 3.1224 -0.1454 best loss step: 1 Max CUDA memory: 6.4923G Saving /home/paul/RFDesign/hallucination/IL6/IL6_0: Traceback (most recent call last): File "/home/paul/RFDesign/hallucination/hallucinate.py", line 739, in main() File "/home/paul/RFDesign/hallucination/hallucinate.py", line 731, in main optimization.save_result(out_prefix, Net, ml, trb['msa'], args, trb, File "/home/paul/RFDesign/hallucination/util/../optimization.py", line 179, in save_result idx_tmpl = net_kwargs['idx'].cpu().numpy()[0] KeyError: 'idx'

Any idea what the problem is?

[geraseva]

Same problem

[geraseva]

Perhaps this would be helpful https://github.com/RosettaCommons/RFDesign/issues/9