Participants
Ben Pritchard
Goals
Updates from MolSSI
New submissions
Pubchem set1 local submission in process (Thanks to David!)
Modified submissions: SPICE sets v1.2 (other pubchem sets in queue)
SPICE DES370K Single Points Dataset supplement v1.0
PB – Should dataset specification be renamed from
spice-default
tospice-no-mbiis
? This is just a subset of the original set, containing only the failed calcs.DD – I think it’s a good idea to give it a different name from the default.
Throughput status
OpenFF ESP Industry Benchmark Set v1.0: 16170/56054 ~28% from 25% last week
pretty slow, need to prioritize over spice sets on Trevor’s managers
PB – In the first week, this went from 1% to 25%, then this week it only gained a few more percent
DD – I don’t have any workers currently running with this tag - Currently I have workers with different tags submitted but the
openff
tag workers are lowest priority.PB – We should prioritize compute managers in the order of
openff
, thenopenff-tscc
, and thenopenff-spice
at the lowest.DD – Ok, I’ll put
openff
as top priority on PRP
Openff dipeptides torsiondrives v2.1: 24/26 TD complete
TDs with geometry issues resubmitted with corrected initial conformers
There is an uptick in # of optimizations, so it seems to move along the right direction
OpenFF Protein Capped 1-mer Sidechains v1.0: 0/46 TD, 60K optimizations from last week
SPICE Dipeptides Single Points Dataset v1.2: 33648/33K ~ 99% from 71% done
User questions/issues
Science support needs
Infrastructure needs/advances
Discussion topics
Item | Presenter | Notes |
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Action items
- David Dotson will set
openff
as top tag on all PRP and Lilac deployments - @
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