Page Comparison

Updates from MolSSI

Infrastructure advances

Throughput status

• OpenFF Protein Capped 3-mer Backbones v1.0 -

  • 2/54 TDs complete. 232048 from 220051 opts in last week.

• RNA Single Point Dataset v1.0: 4489 calculations x two QC specifications (our default, and wb97m-d3bj/def2-tzvppd)

  • default - 8864/8978, remaining 114 are SCF convergence issues

  • wb97m-d3bj/def2-tzvppd - 557/4489

    • DD: PRP pods are failing with over-consumption of cores

      • PB: I tried running a few UCI workers with zero success rate: 48 cores/180GB, 36 cores/180GB. Ran out of space in one calculation, I had tmp-dir size of 100GB, increased it to 200GB and testing again, raised memory to 360GB as well.

User questions/issues

Science support needs