2022-09-13 QC Meeting notes

Updates from MolSSI

Infrastructure advances

Throughput status

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

   • Opts: 262844 → 264954

   • TDs: 5 → 6

2. RNA Single Point Dataset v1.0

   • default: 8864 → 8868 (100 error)

   • wb97m-d3bj/def2-tzvppd: still stuck at 3468 with 950+ incomplete jobs. Submitted fat node jobs (48 cores/240 GB/ 500GB scratch) on UCI cluster to get this out but all are QCEngine unknown failures.

3. SPICE sets with openff-default spec

   • MBIS errors with Iodine containing molecules seems suspicious

     • Fatal Error: Atomic Number 53 unsupported by MBIS

   • Complete

     • SPICE Solvated Amino acids

   • Moved to end of life:

     • SPICE DES370K Single Points Dataset v1.0

     • SPICE DES Monomers Single Points Dataset v1.1

     • SPICE Ion Pair

     • SPICE Dipeptides Single Points Dataset v1.2

     • SPICE Pubchem sets 1,2, (3)

   • In queue:

     • SPICE Pubchem set 4,5,6

User questions/issues

• DD: Node allotment?

• CC: Geometric release?

Science support needs