google-deepmind / google-deepmind/alphafold

running on A10/A40/A100 not working

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Description

We are not able to get the latest AF build running on our high end GPUs, meaning we are running into memory issues on the low end machines.

I am using newer cuda (11.8, 12.x) and cudnn (8.6, 8.8).
Moreover, I took special care about finding a compatible version of
tensorflow and jax, and tested also several combinations. The current
situation is, it does not recognized cuda, the log file output is below:

tensorflow/compiler/xla/stream_executor/cuda/cuda_driver.cc:267] failed
call to cuInit: CUDA_ERROR_SYSTEM_NOT_READY: system not yet initialized
I0411 22:49:28.356107 23069551249216 templates.py:857] Using precomputed
obsolete pdbs
/nfs/scistore14/rcsb/alphafold.databases2/pdb_mmcif/obsolete.dat.
2023-04-11 22:49:28.522194: E
external/xla/xla/stream_executor/cuda/cuda_driver.cc:268] failed call to
cuInit: CUDA_ERROR_SYSTEM_NOT_READY: system not yet initialized
I0411 22:49:28.532533 23069551249216 xla_bridge.py:440] Unable to
initialize backend 'cuda': FAILED_PRECONDITION: No visible GPU devices.

and the job is using the cpu and not the gpu.

I tend to believe that the software stack on top of cuda 11.8 and higher
is not so well tested, and that something in cuda/cudnn/tensorflow/xla
is faulty. It could be also that the checks in alphafold for these are
broken. So it is not clear to me whether it is a bug in alphafold or in
tensorflow.

Thank you for your help

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