Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs
A pull request for this has already been merged.
- #158 by @wxj6000 — merged
- Dominant language
- Cuda
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- 351
- Forks
- 84
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Description
I am experiencing an issue with running QM calculations on individual GPUs. When assigning QM calculations to separate GPUs, the calculations terminate prematurely without completing. This issue does not occur when running the calculations on a single GPU. I have ensured that each GPU has sufficient memory.
Any recommended steps to further diagnose and resolve this issue?
I appreciate any assistance or guidance on this issue. Thank you.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
No files, tests, logs, or entry points are mentioned. Start by reproducing the multi-GPU QM calculation and comparing it with the single-GPU case. Done means assigned calculations complete successfully, with the premature termination cause identified.
Written by the indexing model from the issue text.
Assessment
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100