2021-04-02 QCFractal Users Meeting notes

SB – Is this recent submission halted?

JW – I think it’s still moving forward with 500-1000 optimizations/day. But a lot of those are failing on the first run, and then they have to wait a whole day for error cycling to restart them.

• TG – The errors are probably my jobs on UCI’s “green planet” cluster getting pre-empted. GP is only getting about 2% success.

• (General) – This is probably the issue

• (Reneral) – Can run error cycling more frequently

  • JW started a run on https://github.com/openforcefield/qca-dataset-submission/actions/workflows/lifecycle-error-cycle.yml

• TG – Should I shut down the Green Planet workers?

  • SB – Yes, for now

• TG – I also have a local script I can use to restart.

  • SB – Could we point this at the amide dataset?

• TG – I could also use the new HPC cluster at UCI

SB – Aniline torsiondrive set will be submitted soon. Could use a PR review.

• TG – Can do. Could you submit a corresponding OptimizationDataset as well?

• SB – Yes. It’s openff-aniline-impropers-set-1. Could you take a quick look?

• TG – Yes