2022-08-09 Meeting notes

Updates from MolSSI

Infrastructure advances

Throughput status

• OpenFF Protein Capped 3-mer Backbones v1.0

  • Opts: 247185 → 251942 (4757)

  • TDs: 4 → 4

• RNA Single Point Dataset v1.0

  • default: 8864 → 8868 (100 error)

  • wb97m-d3bj/def2-tzvppd: 1603 → 2538

User questions/issues

• PB: Can we have just status reports and not rerun errored calculations for selected PRs, if we know the failures from heavy calculations would be consistent viz., SCF failures redoing them over and over again would give us the same error and waste compute. ( )

Science support needs