Page Comparison

...

04 Sep 2020

Participants

• David Dotson

• Trevor Gokey

• Ben Pritchard

Goals

• New advancements

  • lifecycle now only error cycles compute specs present in a submission’s dataset(s)/compute(s)

• New submissions

  • Disacharrides #124

  • We would like to increase the rate of submissions to our infrastructure.

    • We can compute relatively quickly, and are working to reduce failure rates, but the queue empties quickly

    • What can we do to increase the rate of submission?

      • QCSubmit/bespoke workflow training? Additional docs?

      • Active solicitation?

      • Low-priority, but massive submissions?

• Upcoming infrastructure improvements

  • Psi4Harness error reporting fix QCEngine#266

  • STANDARDS-based versioning #137

• Upcoming science support

  • PCM-based implicit solvent pathway

  • ESPs and wavefunction storage

Discussion topics

...

Item	Presenter	Notes
Torchani failures	David	Seeing struct.error: unpack requires a buffer of 81920 bytes going to raise an issue on torchani and see what feedback we get Trevor: appears to be a random error due to cluster network/filesystem behavior David: suggests that we might need to compensate for this at the QCEngine layer; not clear yet
QCF Server	Ben	Want to improve the logging, submission speed added PR for KV-store compression Considering hiding tasks from the user instead of exposing tasks, just exposing results and feeding everything through this Considering adding a state to results - DEFUNCT for results that will never work Need a standard terminology for a lot of things Trevor: a lot of signatures are a JSON blob, but not clear what it needs to be processed Terminology: add_compute would like to find a replacement for David: we’ll be pleased with any changes you choose to make at your discretion David: happy to devote time to reviewing PRs; can definitely justify those that align with OpenFF needs Trevor: how hard would it be to add an MMMolecule schema? Ben: MolSSI has many times tried to come up with a schema that works for both QM and MM, and so far proved impossible Trevor: I’ll keep thinking about this; definitely an area I’m interested in (esp. when thinking about downstream benchmarking)
Increase rate of submission?	David	Want to increase rate of submission; what are our bottlenecks? Trevor: Enamines dataset - 11 billion SMILES strings Ben: no technical reason why this shouldn’t work David: even 1 million molecules would take a while to submit Ben: not sure where that bottleneck is yet; would want to solve this perhaps aim for beginning of October for submission of a large dataset like this? David: as long as we can do priority “low” for this, should be okay; don’t want to saturate our queue so fitting tasks can’t get through Ben: should be good for this; works by sorting the queue table David: I will create a torsiondrive version of the protein dataset; will be a good exercise for me and for QCSubmit components
Can we submit multiple compute tags?	Trevor	We can only have one tag, but modifying a tag can solve the issue of guiding compute resources, e.g. “openff-enamine” or “openff-ani” Being worked on; target is end of month

Action items

•  Trevor Gokey will prepare an initial submission of <1M molecules from the Enamines dataset; aiming for October submission; this will inform the drafting of STANDARDSv3, broaden familiarity with QCSubmit
•  David Dotson will submit an issue to torchani pointing out the error tracebacks we’re seeing on #136; not necessarily a torchani issue (may be in QCEngine), but will be informative to get developer input
•  David Dotson will prepare a torsiondrive version of the initial protein dataset; this will also inform the drafting of STANDARDSv3, broaden familiarity with
•  David Dotson will engage with Ben Pritchard on QCFractal PRs as necessary to advance OpenFF feature/efficiency aims

Decisions