instadeepai / instadeepai/protein-structure-tokenizer

Memory issues on GPU

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Dominant language
Python
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42
Forks
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Description

Hi all,

Getting issues running on A100 GPU with batch size of 1 on the CASP 14 PDBs. Running the following command
`python scripts/tokenize_pdb.py --token_save_path ./test_tokens --pdb_dir casp14_pdbs --backend gpu --batch_size_per_device 1`

gets the following error:
```
... [Omitted] ...
---Devices---
local device count: 1
2025-07-22 08:48:33 | 179132 | INFO | tokenize_pdb:main:60 | params loaded
0%| | 0/31 [00:00

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Research direction

Start with scripts/tokenize_pdb.py and reproduce the reported command on an A100 using the listed environment, focusing on the cuDNN initialization failure. Done means the command can tokenize a single structure with batch size 1, or the incompatibility and required environment changes are documented with a reproducible result.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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