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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from MolSSI

  • BP – I reprovisioned the gateway server to become the production server last Friday. There were a few minutes of downtime but I think it has worked.

  • BP – We’ve submitted a proposal for a new server. It’s an internal instrumentation proposal, so we need to justify how it would aid internal research and lead to publications.

    • JW – We’d be happy to share authorship positions on mainline OpenFF force fields with MOlSSI/VT staff. And the OpenMM/Chodera lab ML datasets are probably in the same boat.

    • DD – AFAIK, Chodera lab/OpenMM doesn’t have an alternative for the scale of QM compute they want for ML work.

    • BP – This dataset “NABLA-DFT” is 7 TB - 1 million molecules, 5 million confs, WITH hamiltonians (which we generally can’t do). We can make the case that this would accelerate VT research/garner publications. Asking for $100k. Current proposal is for 100-200TB, with RAID so user would see 70TB available. And 60 cores.

    • DD – Also, will want an export pathway for archival/to free up space.

    • BP – At this amount of space, we could use the extra space for HDF5 storage, but eventually we’ll want to release these to Zenodo.

    • BP – Also, I asked about using spinning disks, and was told that it doesn’t make a lot of sense, so instead we’re provisioning with SSDs. But we’ll be able to connect to external storage.

    • JW will work with governing board to see how he can support getting the equipment supplement submitted by March.

Infrastructure advances

  • DD: Updated prod envs (except psi4) to new QCEngine/QCElemental

  • DD: Updated docker builds to use mamba to resolve memory issues.


Throughput status

  • SPICE DES370K Single Points Dataset v1.0

    • 679406 → 679480

    • Moved to scientific review

  • OpenFF Protein Capped 3-mer Backbones v1.0

    • 311691 == 311691, no change, 22/54 TDs

    • Moved to scientific review

  • OpenFF Protein Capped 1-mer Sidechains v1.2

    • 155215 == 155215, no change,, 45/46 TDs

    • Moved to scientific review

  • OpenFF PEPCONF OptimizationDataset v1.0

    • 2892 → 3074

    • Some segmentation faults

    • JW – Is 200/week a good pace, or has this just hit the next roadblock?

    • (Looks like about 200 completes, 200 errors, so we’ll leave this on)

User questions/issues

Science needs

✅ Action items

  •  

⤴ Decisions

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