2021-10-20 Industry benchmarks meeting notes

Retrospective Survey

David

• DD: any additional thoughts on the retrospective survey?

  • LD: no additional thoughts; happy with it

• DD: should it be sent immediately, in a week?

  • LD: would be ideal to send it after the last Sage results, but this could delay the survey substantially

  • DD: can use it as another opportunity to ask for Sage results

  • LD: also have additional results from partners, so would like to announce this as well by end of the week

  • DD: we can draft the announcement today

OPLS computation

Lorenzo

• LD: hit some issues recently with SLURM infrastructure interaction with Schrodinger tools

  • got a workaround in place, not ideal but works enough

  • currently seeing that I have less jobs running than before; suspect changes from IT have impacted throughput

  • for a couple of weeks had ~350 jobs running; now down to about 1/3 that.

  • was originally expecting 2-3 weeks; might now take months