2023-05-30 QC Meeting Notes

Updates from MolSSI

• new server is in (physically present, not racked)

• networking in place; hoping to get server racked next week

• now focusing on how to configure the host

• migration

  • will perform data migration in parallel to other setup

  • no firm timeline on migration start/completion

• DD: plans for training on new client?

  • BP: general docs for how to work with datasets, records in place; still need dataset-type-specific record docs

• DD – Had trouble with timeouts before

  • BP - Those will continue for large single requests. But I could make it so you would be able to submit large datasets in chunks (either automatically or manually).

• DD – On behalf of PEastman, would you be comfortable with MolSSI QCA hosting SPICE, while the OFF QCA would have torsiondrives and such?

  • BP – Could do that, OFF and MolSSI QCAs could be colocated on the same host, but it is easier if neither one is huge. Otherwise we’ll need a DB admin.

  • DD – If OpenFF does get its own hardware, question is where the SPICE sets should go - Would those stay on the MolSSI server, or would those need to go to OpenFF’s instance?

  • BP – These do fit in with the NIH grant (which OpenFF is party to) - That does mention dataset generation and implies hosting. The new server will have about 150TB space after RAID.

  • DD – If Peter wants to regenerate dataset, that could increase size/compute footprint.

Updates from OpenFF

• DD: response on supplement?

  • JW: no response yet; adding to lead team agenda

  • DD: submitted in Feb, so imagine we would have a response by now (May)

• DD: new QC personnel?

  • JW: hired two QC people, one of them is from the QC supplement, one of them starts early July

    • other one starts early August

    • Lily and new project manager will onboard them to organization

  • BP: as for what they can do, a lot that can be done to expand the user-side of QCFractal

    • working on the client functionality, ease of use for applications, etc.

    • JW: will start a DM with BP, Mobley, Lily; can put together timelines and what’s needed

    • BP: interested in e.g. chaining calculations (optimization followed by single point, optimization followed by optimization, etc.)

      • also SMILES-based submission, better interfacing with the chemist’s view of what a molecule is

  • DD: who will they formally report to?

    • JW: believe they will both report to Lily, though one is funded from industry and the other from the NIH joint grant

• BP: do intend to have the new server with next up and running by the time new hires are onboarded

  • DD: excellent, that’s ideal

New datasets

• JW: DNA datasets may be coming next, but not imminently (certainly not in next 3 months); work on rosemary ongoing (amino acids)