Add Sage 2.2.1 for lipids v1.0 dataset benchmarking

[mattwthompson]

Submission Checklist

• Created a new directory in the submissions directory containing the YDS input file and optionally a force field .offxml file
• Triggered the benchmark workflow with a PR comment of the form /run-benchmark path/to/submission
• Waited for the workflow to finish and a comment with Job status: success to be posted
• Reviewed the results committed by the workflow
• Published the corresponding Zenodo entry and retrieved the DOI
• Added the Zenodo DOI to the table in the main README
• Ready to merge!

[mattwthompson]

/run-benchmark submissions/2025-02-04-Sage-2.2.1/input.yaml

[mattwthompson]

/run-optimization-benchmarks submissions/2025-02-04-Sage-2.2.1/input.yaml

[github-actions]

A workflow has been dispatched to run the benchmarks for this PR.

• Run ID: 13268088627
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset

[mattwthompson]

I peeked at the logs and the optimizations are 33% done at around 15 minutes in. With some overhead computing various metrics, this should be finished roughly within the hour

[github-actions]

A workflow dispatched to run optimization benchmarks for this PR has just finished.

• Run ID: [13268088627]
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset
• Job status: failure
  [13268088627]: https://github.com/openforcefield/yammbs-dataset-submission/actions/runs/13268088627

[mattwthompson]

/run-optimization-benchmarks submissions/2025-02-04-Sage-2.2.1/input.yaml

[github-actions]

A workflow has been dispatched to run the benchmarks for this PR.

• Run ID: 13295554495
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset

[github-actions]

A workflow dispatched to run optimization benchmarks for this PR has just finished.

• Run ID: [13295554495]
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset
• Job status: failure
  [13295554495]: https://github.com/openforcefield/yammbs-dataset-submission/actions/runs/13295554495

[github-actions]

A workflow has been dispatched to run the benchmarks for this PR.

• Run ID: 13295554495
• Triggering actor: mattwthompson
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset

[github-actions]

A workflow dispatched to run optimization benchmarks for this PR has just finished.

• Run ID: [13295554495]
• Triggering actor: mattwthompson
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset
• Job status: failure
  [13295554495]: https://github.com/openforcefield/yammbs-dataset-submission/actions/runs/13295554495

[mattwthompson]

/run-optimization-benchmarks submissions/2025-02-04-Sage-2.2.1/input.yaml

[github-actions]

A workflow has been dispatched to run the benchmarks for this PR.

• Run ID: 13295952198
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset

[github-actions]

A workflow dispatched to run optimization benchmarks for this PR has just finished.

• Run ID: [13295952198]
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset
• Job status: failure
  [13295952198]: https://github.com/openforcefield/yammbs-dataset-submission/actions/runs/13295952198

[mattwthompson]

/run-optimization-benchmarks submissions/2025-02-04-Sage-2.2.1/input.yaml

[github-actions]

A workflow has been dispatched to run the benchmarks for this PR.

• Run ID: 13298076449
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset

[github-actions]

A workflow dispatched to run optimization benchmarks for this PR has just finished.

• Run ID: [13298076449]
• Triggering actor: github-actions[bot]
• Target branch: rerun-JHoeflich1-sage221-lipid-dataset
• Job status: failure
  [13298076449]: https://github.com/openforcefield/yammbs-dataset-submission/actions/runs/13298076449

[mattwthompson]

@JHoeflich1 okay, lots of bugs but some of the results are in commit 7ee2c6c if you want to have a look