UserWarning: FALLBACK path has been taken inside: compileCudaFusionGroup.

[pykao]

Hello,

This is an amazing work. I am trying to test DiffDock using a simple example 7A1L with the following commands:

python -m inference --protein_sequence MAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN --ligand "C[C@@H](CC(=O)O)C(=O)C(=O)O" --out_dir results/7a1l --inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise --complex_name
7al1

It works, and I got the ESM-folded protein structure and 40 docked ligands with confidence scores within the results/7a1l folder. However, I see the warning and I am not sure if this warning will affect the results or not? Besides, do you know how to solve this warning?

Generating ESM language model embeddings
Processing 1 of 1 batches (1 sequences)
generating missing structures with ESMFold
Downloading: "https://dl.fbaipublicfiles.com/fair-esm/models/esmfold_3B_v1.pt" to /home/pykao/.cache/torch/hub/checkpoints/esmfold_3B_v1.pt                                                              
Downloading: "https://dl.fbaipublicfiles.com/fair-esm/models/esm2_t36_3B_UR50D.pt" to /home/pykao/.cache/torch/hub/checkpoints/esm2_t36_3B_UR50D.pt                                                      
Downloading: "https://dl.fbaipublicfiles.com/fair-esm/regression/esm2_t36_3B_UR50D-contact-regression.pt" to /home/pykao/.cache/torch/hub/checkpoints/esm2_t36_3B_UR50D-contact-regression.pt            
generating results/7a1l/7al1/7al1_esmfold.pdb
saved results/7a1l/7al1/7al1_esmfold.pdb
HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.                                              
Size of test dataset:  1
0it [00:00, ?it/s]/home/pykao/miniconda3/envs/diffdock/lib/python3.9/site-packages/e3nn/o3/_spherical_harmonics.py:82: UserWarning: FALLBACK path has been taken inside: compileCudaFusionGroup. This is an indication that codegen Failed for some reason.
To debug try disable codegen fallback path via setting the env variable `export PYTORCH_NVFUSER_DISABLE=fallback`                                                                                          
To report the issue, try enable logging via setting the envvariable ` export PYTORCH_JIT_LOG_LEVEL=manager.cpp`                                                                                            
 (Triggered internally at  /opt/conda/conda-bld/pytorch_1659484809662/work/torch/csrc/jit/codegen/cuda/manager.cpp:237.)                                                                                   
  sh = _spherical_harmonics(self._lmax, x[..., 0], x[..., 1], x[..., 2])
1it [00:52, 52.61s/it]
Failed for 0 complexes
Skipped 0 complexes
Results are in results/7a1l

Many Thanks :) PY Kao