2023-10-24 alchemiscale Working Group meeting notes

• alchemiscale.org user group

  • user questions / issues / feature requests

    • (Lots of jobs in flight, OpenFE

  • compute resources status

    • ~200 compute services running on NRP, compute running on lilac. A few jobs getting rerun but the queue is dwindling. So room for more submissions.

    • MH – On lilac, do you filter by host? Because the GPUs are heterogenous, so I wonder if some jobs are landing on 1080s and others on newer cards.

      • DD – Good Q… looks like we’re submitting to all GPU nodes excepting the LT16 nodes.

  • current stack versions:

    • alchemiscale: 0.2.1

    • gufe: 0.9.4

    • openfe: 0.13.0

      • MH – 0.14 release pending. Troubleshooting some little issues from jobs run on Lilac, not sure what root cause is so I’ll get back to you on this.

    • perses: protocol-neqcyc

    • openmmforcefields: 0.12.0

• openmmforcefields 0.12.0 deployed to alchemiscale.org under build v0.2.1-2

  • should allow for custom OFFXML in FF fields for Protocol Settings

  • IA – Looking forward to this, but we haven’t tested internally on our end.

  • DD – MO, this may be of interest to you as well.

• IP : Protein-ligand benchmarks working group update

  • JW – Any blockers that OFF can help with?

  • IA – Big thing we need is testing - This is also jumbled up with something we’re debugging

  • JS – Is there a meeting for PLB work?

    • IA – Not regularly

    • JS – I don’t have the bandwidth for debugging, but I could look into results and stuff (that’s something I already do a lot of)

    • IA – I’ll ping IP to see if we can meet up next week.

    • JW – Could be helpful for MO to also be involved

      • IA – MO is already involved

    • JW – Ok, let me know if there’s any trouble with permissions/authority on making changes/releases. I can approve anything from the OpenFF side.

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• IP : feflow development:

  • DD – Is there interest in relative hybrid topology stuff getting in here?

  • IA – The consensus with me and RG is that eventually it will get it, but we don’t have a timeline for this yet. We cover this at the OFE/Perses sync

  • MH – Right, we used to cover this at our regular meetings but due to schedule conflicts we’ve fallen a bit behind. We’ve untangled schedules and those will resume in a few weeks.

• alchemiscale development : sprint ends today: next sprint spans 10/25 - 11/6

  • architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

  • coordination board : alchemiscale : Phase 3 - Folding@Home, new features, optimizations, targeted refactors

    • call for volunteers for available issues

  • alchemiscale 0.3.0 milestone:

  • alchemiscale-fah: 0.1.0 milestone

    • DD – alchemiscale-fah 1 – Having an ongoing discussion with Sukrit and JC about data models wrt F@H compatibility. This is ongoing. A little challenging because I don’t actually have access to F@H, so I’m just building to documentation.

    • DD – Alchemiscale fah 3 – Noneqcyc protocol

      • JS – Who wrote the code to do noneqcyc on f@h during moonshot? JC? Doyou have access to the code?

      • DD – Either F@H devs or JC. I have access to that code but it’s not the bottleneck - Most of the work is in having an interface for the execution model (we will be dynamically generating runs, some other differences).

      • JW – Any way we can get you better access?

      • DD – No, I have access, there’s just a process to getting running on work servers that involves some testing. So I need to get better prepared before I jump into the testing phase.

      • JS – Is there a way to run a F@H worker on your workstation and have only that pull your project?

      • DD – That’s possible, but that could still gunk up the central server. So I need to do some more local testing before I strain my good graces with the F@H admins

  • review Completed cards

  • updates on In Review, In Progress, and Available cards

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JW – Governance discussion next week - Could be a good time to review milestones, involvement, contributions, approvership.