2022-07-19 QC meeting notes

Participants

Item	Notes
Updates from MolSSI
Infrastructure advances	JW – DD pinged me and I updated our PRP config, so that should be available again. DD – Started up PRP workers - 45 x 16 cores CC – Updates on LPW’s fix for geometric issues? DD – He still needs to cut a release, and we'd told him it’s not urgent. https://openforcefieldgroup.slack.com/?redir=%2Farchives%2FC011Z72DFH8%2Fp1652477976388109 CC – Gotcha. We’ll want to check that this really solves the issue before we ask for a release. DD – It may not be the best use of your time to test this out. This only affected a small part of the dataset and it’s not clear that this is the last problem that we’ll have, so we may still have the same high-level problem (torsiondrives not having all optimizations complete) even if we fix this. CC – Agree
Throughput status	OpenFF Protein Capped 3-mer Backbones v1.0 - 2/54 TDs complete. 220051 from 196000 opts in last week. CC + JW – This is looking good. Very cool that they’re completing. RNA Single Point Dataset v1.0: 4489 calculations x two QC specifications (our default, and wb97m-d3bj/def2-tzvppd) default - 3479/8978 (2 * 4489 since functional and dispersion calcs were split) wb97m-d3bj/def2-tzvppd - 0/4489 PB – if we give enough workers like spice most of the jobs will be done in a day DD – Sounds good - Could you re-tag those to `compute-openff-rna` and I'll spin up some workers on Lilac to take them. PB – Yes
User questions/issues
Science support needs