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Participants

Goals

  • Updates from MolSSI

  • New submissions

    • Pubchem set1 local submission in process (Thanks to David!)

    • Modified submissions: SPICE sets v1.2 (other pubchem sets in queue)

    • SPICE DES370K Single Points Dataset supplement v1.0

      • PB – Should dataset specification be renamed from spice-default to spice-no-mbiis? This is just a subset of the original set, containing only the failed calcs.

        • DD – I think it’s a good idea to give it a different name from the default.

  • Throughput status

    • OpenFF ESP Industry Benchmark Set v1.0: 16170/56054 ~28% from 25% last week

      • pretty slow, need to prioritize over spice sets on Trevor’s managers

      • PB – In the first week, this went from 1% to 25%, then this week it only gained a few more percent

      • DD – I don’t have any workers currently running with this tag - Currently I have workers with different tags submitted but the openff tag workers are lowest priority.

      • PB – We should prioritize compute managers in the order of openff, then openff-tscc, and then openff-spice at the lowest.

      • DD – Ok, I’ll put openff as top priority on PRP

    • Openff dipeptides torsiondrives v2.1: 24/26 TD complete

      • TDs with geometry issues resubmitted with corrected initial conformers

      • There is an uptick in # of optimizations, so it seems to move along the right direction

    • OpenFF Protein Capped 1-mer Sidechains v1.0: 0/46 TD, 60K optimizations from last week

    • SPICE Dipeptides Single Points Dataset v1.2: 33648/33K ~ 99% from 71% done

  • User questions/issues

  • Science support needs

  • Infrastructure needs/advances

Discussion topics

Item

Presenter

Notes

  • DD: Server is not responsive.

  • BP: Ahh, have to update the ssl certificates. Doing it now.

  • BP (later in meeting) – I’ve updated the certificate.

    • DD – This appears to be working

    • PB – It works for me

  • DD: Deployment on PRP is not up to the mark. Lilac is pretty good, could get as many as I can.

  • DD: Need Josh Horton’s review on qcsubmit PRs for large submission related issues.

Action items

  • David Dotson will set openff as top tag on all PRP and Lilac deployments

Decisions

  • No labels