Page Comparison

\uD83D\uDDD3Date

25 Jan 2022

\uD83D\uDC65Participants

• Pavan Behara

• David Dotson

• Jeffrey Wagner

• Joshua Horton

• Chapin Cavender

\uD83E\uDD45Goals

• Updates from MolSSI

• New submissions

• Throughput status

  • Openff dipeptides torsiondrives v1.1: 4/5 TD complete, 17 opts from last weeks

  • Openff dipeptides torsiondrives v2.0: 1/26 TD complete, 50852 opts from last week

  • Spice Pubchem set1: 43% to 57% (17165 calcs)

  • Spice Dipeptides single points: 58% to 60% (801 calcs)

• User questions/issues

• Science support needs

• Infrastructure needs/advances

\uD83D\uDDE3Discussion topics

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Item	Notes
General updates	PB – BP is leading a workshop today and can’t attend DD – Storage use if growing over 30 GB/day. This will exhaust QCA’s disk space in about 2 weeks. So we’ve shut off the calculations on SPICE. BP also saw some other bulky calculations coming in, and ti looks like it was PR 259 (SPICE dipeptides dataset), which I hadn’t seen before. DD – I communicated this bottleneck to PE and JC, and they asked if we could still continue on DES370K. DD – We’re still prioritizing OFF sets, but this is just a question of whether we can give PE and JC some compute on DES370K. Github link macro link https://github.com/openforcefield/qca-dataset-submission/pull/259 DD - No managers on PRP, still prioritizing OpenFF jobs on other resources DD & PB - We should shut off SPICE pubchem set 1 DD - SPICE dipeptide optimizations do not store wavefunctions, so that dataset should not impact storage much
	CC – The last dipeptide torsiondrive in the 1.1 set is hanging, I think because we prioritized the dipeptide torsiondrive 2.0 set PB – I’ve updated priority to ensure that 1.1 gets finished.
Infrastructure needs/advances	DD: cutting QCEngine release today; this addresses pycpuinfo issue we've observed on PRP will merge QCFractal#700; addresses cleanup issue on e.g. Lilac and elsewhere will observe if both compatible with QCFractal#701, which uses latest QCElemental, QCEngine; merge cut release of QCFractal update all deployed environments; deploy on all compute resources PB – Can jobs report when they’re killed by the scheduler (in their qca-dataset-submission tracking info?) DD – I don’t think so, this would cross a bunch of process boundaries, and to the manager it just looks like a keyboardinterrupt JW – Details about pycpuinfo issue? DD – Details unknown, just that some hosts on PRP don’t give CPU info to provenance logger, and previously this would be fatal. So I’ve made it optional.

✅Action items

⤴Decisions