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BenevolentAI / DeeplyTough

DeeplyTough: Learning Structural Comparison of Protein Binding Sites
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RuntimeError for custom_evaluation.py #23

Open RobinPoelmans opened 1 year ago

RobinPoelmans commented 1 year ago

Hello,

When I try to run custom_evaluation.py on the example custom pairs, I get the following error:

Traceback (most recent call last): File "deeplytough/scripts/custom_evaluation.py", line 69, in main() File "deeplytough/scripts/custom_evaluation.py", line 41, in main entries = matcher.precompute_descriptors(entries) File "/data/applic/DeeplyTough/deeplytough/matchers/deeply_tough.py", line 46, in precompute_descriptors feats = load_and_precompute_point_feats(self.model, self.args, pdb_list, point_list, self.device, self.nworkers, self.batch_size) File "/data/applic/DeeplyTough/deeplytough/engine/predictor.py", line 45, in load_and_precompute_point_feats outputs = model(inputs) File "/data/miniconda3/envs/deeplytough/lib/python3.6/site-packages/torch/nn/modules/module.py", line 489, in call result = self.forward(*input, kwargs) File "/data/applic/DeeplyTough/deeplytough/engine/models.py", line 95, in forward inputs = module(inputs) File "/data/miniconda3/envs/deeplytough/lib/python3.6/site-packages/torch/nn/modules/module.py", line 489, in call result = self.forward(*input, *kwargs) File "/data/miniconda3/envs/deeplytough/lib/python3.6/site-packages/se3cnn-0.0.0-py3.6.egg/se3cnn/blocks/gated_block.py", line 154, in forward File "/data/miniconda3/envs/deeplytough/lib/python3.6/site-packages/torch/nn/modules/module.py", line 489, in call result = self.forward(input, kwargs) File "/data/miniconda3/envs/deeplytough/lib/python3.6/site-packages/se3cnn-0.0.0-py3.6.egg/se3cnn/batchnorm.py", line 266, in forward RuntimeError: cublas runtime error : the GPU program failed to execute at /pytorch/aten/src/THC/THCBlas.cu:258

I'm running DeeplyTough on an NVIDIA RTX A4500 GPU and did the setup of the conda environment exactly as described on this page. What could be the issue here?

RobinPoelmans commented 1 year ago

UPDATE

It's working after I upgraded torch using this command:

pip install torch===1.7.1+cu110 torchvision===0.8.2+cu110 torchaudio===0.7.2 -f https://download.pytorch.org/whl/torch_stable.html -i https://pypi.douban.com/simple/

(Source: https://stackoverflow.com/questions/68164565/cublas-runtime-error-the-gpu-program-failed-to-execute-at-pytorch-aten-src-th)