2021-08-20 QC meeting notes

Updates from MolSSI

Ben

• Incremental backups blew up over last weekend. What’s puzzling is why the individual increments were so much larger than the database deltas

  • for now, will stick with periodic full backups

• Total capacity of SSD database is on is 5TB, also host a snapshot there

  • probably need to migrate snapshot to another volume

  • total DB size is only a few hundred GB

• Returning from teaching, but course is coming up over the next 8 weeks; should have time to review some pending PRs soon

  • QCEngine torsiondrive

  • QCElemental#264

User questions/issues, new submissions

• PB: nothing from me this week

• CC: don’t need GridOptimization support in QCSubmit; doesn’t meet my needs at this time

  • will do a two-stage execution approach, one submission following another, using ending results as starting points

• DD: industry benchmark MM (QM then MM) set has basically finished; will check remaining incompletes, errors

  • MM (QM and MM) supplement on QM dataset now focus for MM compute

  • QM dataset remaining computations oscillating between complete and incomplete; investigating with Ben what’s going on here

Science support needs

• CC: good from my end