HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
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Torch not compiled with CUDA enabled #59

Closed taliaora closed 1 year ago

taliaora commented 1 year ago

Hi there!

Hope that somebody can help me out with this one. I am trying to execute the code on cpu only, but despite using conda env create -f environment_cpuonly.yml , I still encounter a number of issues. I've seen that a similar error was posted in the resolved issues, but the solution suggested ther does not seem to work for me. Could somebody help pretty please?


Found 0 previously calculated ligands
device = cpu
Entering batch ending in index 1/1
Traceback (most recent call last):
  File "multiligand_inference.py", line 275, in <module>
    main()
  File "multiligand_inference.py", line 272, in main
    write_while_inferring(lig_loader, model, args)
  File "multiligand_inference.py", line 216, in write_while_inferring
    lig_graphs = lig_graphs.to(args.device)
  File "C:\Users\natal\anaconda3\envs\equibind\lib\site-packages\dgl\heterograph.py", line 5448, in to
    ret._graph = self._graph.copy_to(utils.to_dgl_context(device))
  File "C:\Users\natal\anaconda3\envs\equibind\lib\site-packages\dgl\utils\internal.py", line 533, in to_dgl_context
    device_id = F.device_id(ctx)
  File "C:\Users\natal\anaconda3\envs\equibind\lib\site-packages\dgl\backend\pytorch\tensor.py", line 88, in device_id
    return 0 if ctx.type == 'cpu' else th.cuda.current_device()
  File "C:\Users\natal\anaconda3\envs\equibind\lib\site-packages\torch\cuda\__init__.py", line 479, in current_device
    _lazy_init()
  File "C:\Users\natal\anaconda3\envs\equibind\lib\site-packages\torch\cuda\__init__.py", line 208, in _lazy_init
    raise AssertionError("Torch not compiled with CUDA enabled")
AssertionError: Torch not compiled with CUDA enabled