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Participants

Goals

  • Updates from MolSSI

    • QCFractal release + prod QCArchive upgrade

  • Compute

    • QM and MM workers on Lilac

    • ANI and MM workers on Newcastle

    • QM, MM, and QM-200g workers on PRP

  • New submissions

    • dipeptide dataset

    • imposed electric field in QM - wavefunction not stored for optimizations

  • User questions/issues

  • Science support needs

  • Infrastructure needs / advances

    • psi4 on conda-forge

Discussion topics

Item

Presenter

Notes

Updates from MolSSI

Ben

  • BP: how’s the server doing?

  • JW: still seeing sporadic failures, or at least have been last couple months

  • BP: have a dedicated(?) firewall that routes traffic to the QCArchive server; used for traffic inbound from outside VT

    • recently that firewall stopped forwarding traffic reliably

    • IT has not been helpful

    • currently traffic being routed via the backup server as a workaround

  • JW: seeing better success than before, but understand this isn’t a permanent solution

  • BP:




Action items

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Decisions

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