google-deepmind / google-deepmind/alphafold

No CUDA device is available - Alphafold2 Multimer Folding Issue

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Description

Hello everyone,

I've been encountering this "No CUDA device is available" problem whenever I want to fold a multimer. I've folded a multimer before and it was working fine but suddenly I'm having this issue... When it comes to folding a monomer, I've folded a lot of monomers and only encountered the same issue once. So I thought it was something unimportant or temporary. But I see the same error whenever I want to fold a multimer. I've checked the current issue (#403 ) but apparently they couldn't fix the issue neither. Can anyone help me with this?

```
I0220 01:04:02.916177 140340028417856 run_docker.py:255] I0220 09:04:02.915439 140290817177408 amber_minimize.py:408] Minimizing protein, attempt 1 of 100.
I0220 01:04:05.207375 140340028417856 run_docker.py:255] I0220 09:04:05.206627 140290817177408 amber_minimize.py:69] Restraining 7216 / 14411 particles.
I0220 01:04:05.454775 140340028417856 run_docker.py:255] I0220 09:04:05.453937 140290817177408 amber_minimize.py:418] No compatible CUDA device is available
.
.
(attempts for another 100 times)
.
.
I0220 01:08:34.041026 140340028417856 run_docker.py:255] Traceback (most recent call last):
I0220 01:08:34.041428 140340028417856 run_docker.py:255] File "/app/alphafold/run_alphafold.py", line 432, in
I0220 01:08:34.041648 140340028417856 run_docker.py:255] app.run(main)
I0220 01:08:34.041849 140340028417856 run_docker.py:255] File "/opt/conda/lib/python3.8/site-packages/absl/app.py", line 312, in run
I0220 01:08:34.042044 140340028417856 run_docker.py:255] _run_main(main, args)
I0220 01:08:34.042233 140340028417856 run_docker.py:255] File "/opt/conda/lib/python3.8/site-packages/absl/app.py", line 258, in _run_main
I0220 01:08:34.042421 140340028417856 run_docker.py:255] sys.exit(main(argv))
I0220 01:08:34.042604 140340028417856 run_docker.py:255] File "/app/alphafold/run_alphafold.py", line 408, in main
I0220 01:08:34.042788 140340028417856 run_docker.py:255] predict_structure(
I0220 01:08:34.042969 140340028417856 run_docker.py:255] File "/app/alphafold/run_alphafold.py", line 243, in predict_structure
I0220 01:08:34.043175 140340028417856 run_docker.py:255] relaxed_pdb_str, _, violations = amber_relaxer.process(
I0220 01:08:34.043358 140340028417856 run_docker.py:255] File "/app/alphafold/alphafold/relax/relax.py", line 62, in process
I0220 01:08:34.043538 140340028417856 run_docker.py:255] out = amber_minimize.run_pipeline(
I0220 01:08:34.043717 140340028417856 run_docker.py:255] File "/app/alphafold/alphafold/relax/amber_minimize.py", line 476, in run_pipeline
I0220 01:08:34.043897 140340028417856 run_docker.py:255] ret = _run_one_iteration(
I0220 01:08:34.044077 140340028417856 run_docker.py:255] File "/app/alphafold/alphafold/relax/amber_minimize.py", line 420, in _run_one_iteration
I0220 01:08:34.044255 140340028417856 run_docker.py:255] raise ValueError(f"Minimization failed after {max_attempts} attempts.")
I0220 01:08:34.044433 140340028417856 run_docker.py:255] ValueError: Minimization failed after 100 attempts.
```

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