2022-09-13 QC Meeting notes

Updates from MolSSI

• (BP not in attendance)

Infrastructure advances

• (None to discuss)

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.

   • PB – I’ll try one of these failing jobs locally and watch it closely. Not sure whether it’s resource requirements or something else.

3. SPICE sets with openff-default spec

   • MBIS errors with Iodine containing molecules seems suspicious

     • • In code:

       • /* Updated parameters for initial MBIS params Nai and 1/Sai (from https://github.com/theochem/denspart/blob/740449c375f7e1c7b14cc8a978a8d0b1ed4617e3/denspart/mbis.py#L82 by Toon Verstraelen) */ // Attention: MBIS is not supported for elements with atomic number greater than 36

     • Fatal Error: Atomic Number 53 unsupported by MBIS

     • PB – I’m confused, since we’ve previously done sets using Iodine.

     • DD – Do we not ask for MBIS charges in our default level of theory?

       • PB – It looks like we DON’T have MBIS set in our default, but we ARE requesting MBIS in SPICE. But MBIS doesn’t work for Iodine.

       • DD – Does method and basis interact with MBIS?

       • PB – Maybe.

       • DD – We’d worked with the psi4 devs before about this, right?

       • PB – Yeah, they has auxilliary basis for stuff up to Bromine, and after talking to us they added it up to iodine.

       • PB – I’ll bring this us with psi4 devs.

   • 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 (being computed):

     • SPICE Pubchem set 4,5,6

User questions/issues

• DD: Node allotment?

  • PB – The current mix looks good. We have the SPICE sets going through and the current number+size of nodes look good.

• CC: Geometric release?

  • JW – I’ll be running a forcebalance release soon. So I’ll be in contact with LPW. Could push on this. It’s not at the top of my to-do list so it may be >1 week out. Is that OK?

  • PB + CC – Yes.

• DD – Currently can’t submit jobs on MPI cluster. I’ll work with sysadmins to figure out why. They were of limited use anyway because the nodes didn’t have a ton of scratch space. These were consuming jobs from openff-uci and openff-tscc labels. 3mers are on the TSCC tag, uci tag doesn’t have any active sets right now.

  •  

Science support needs