2020-09-04 QCA Submission Meeting 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