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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83E\uDD45 Goals

\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from MolSSI

Infrastructure advances


Throughput status

  • OpenFF Protein Capped 3-mer Backbones v1.0 -

    • 2/54 TDs complete. 232048 from 220051 opts in last week.

  • RNA Single Point Dataset v1.0: 4489 calculations x two QC specifications (our default, and wb97m-d3bj/def2-tzvppd)

    • default - 8864/8978, remaining 114 are SCF convergence issues

    • wb97m-d3bj/def2-tzvppd - 557/4489

      • DD: PRP pods are failing with over-consumption of cores

        • PB: I tried running a few UCI workers with zero success rate: 48 cores/180GB, 36 cores/180GB. Ran out of space in one calculation, I had tmp-dir size of 100GB, increased it to 200GB and testing again, raised memory to 360GB as well.

User questions/issues

Science support needs

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