2022-03-01 QC Meeting notes

BP: Running out of space and thinking to prune Mayer and Wiberg indices, size NxN (N= # of atoms)

BP – These get stored for every gradient calculation. Deleting the indices from the ESP dataset will free up ~100GB. For some reason, it looks like they’re sometimes duplicated.

• JW – Is there a way to only store this for the final conformation?

• BP – No

BP – For other datasets, I could delete all the bond indices except for the final step?

• PB – So future jobs would test whether they’re at the final step and only save the wiberg+meyer info then?

  • BP – No, I’m not changing how they’re stored, I’m just going through completed datasets and clearing them out

• TG – Could we also keep the meyer+wiberg info at the first step?

  • BP – Yes

• BP – From torsiondrives and optimizations, could I delete meyer+wiberg except for first and last conf for each?

  • TG – Yes, any time we’re looking at trajectories or torsiondrives, we don’t need intermediate bond info except at beginning and end.

  • PB – I think it’s fine to delete meyer+wiberg info from those places

Wavefuncitons

• JW: I recall wfns taking up too much space, is that still an issue?

• BP: Yeah, no datasets are evaluating wfns.

• https://github.com/openmm/spice-dataset/issues/11#issuecomment-998254619

BP – It is possible to run an optimization and not keep all gradients. Could I delete intermediate gradient info from opt trajectories?

• TG – We’d looked at using this info, didn’t bear much fruit, but we’re still looking at how we can subsample

• JH – I think espaloma needs these intermediates.

• BP – In the future, we might think about more targeted datasets, and having explicit options to store gradients/bond indices only for the first/last steps.

BP – So, I’m going to

• delete bond indices from first SPICE dataset,

• will write a script to delete all bond indices except from first and last optimization steps (and for torsiondrives)

• Try deleting wavefunctions from first SPICE dataset

• PB – I’ll confirm with espaloma team that the above is OK, then will notify BP to go ahead with the above deletion

BP – For the migration, I have optimization, basic datasets pretty close to ready. Reaction datasets are going to be complex.

• JW – Want to let us know when you’ll do another demo and we can bring in science folks?

• BP – Yeah, let’s do next week

BP – I talked to our hardware vendor about buying a new server, waiting to get quotes.

• JW – I’d be interested to hearing about what they say, let me know about quotes.

JW – Would we want to come up with a step for dataset submission where

• BP – Wavefunctions: N^2 number of basis functions

• BP – Bond indices: N^2 times number of gradient steps…

• BP – Output: ???

• DD – I think increasing storage is the better option

• BP – Also, I think a policy of “only computing what you actually need” is a good idea. Not “well, I might be able to use this in 5 years”

• DD – What do the defaults look like?

  • PB – We’re explicitly feeding in

• BP – In an OptimizationProtocol, the valid keywords are something like none all first last and first and last. So those could be used immediately if we want.

TG – If the bond indices are doubles, I’d be OK to demote them to float. We don’t use that many significant figures on those.

• PB – Yeah, we’re only really interested in the first ~two decimal places.

DD – An update to everyone here - Users of qca-dataset-submission will need to re-clone the repo now that we’re using git lfs. The updated instructions are in the README. Also need to install git-lfs on your user machine to make proper use: https://git-lfs.github.com/