2021-02-02 QCF Meeting notes

Updates from MolSSI

• BP – No major updates. Still working on refactor. Looking promising but no ETA yet.

• BP – Server is stable, no planned downtime.

Manager/queue status

• DD – Resubmitted PEPCONF with dlc coordinates and reset=True. This makes jobs converge much more quickly.

  • LPW – The reset=True flag makes geomeTRIC completely ignore the hessian from the previous step in some cases. This involves looking at the eigenvalues of the hessian, but if the largest eigenvalues are near 0, then keeping the hessian between steps is unlikely to be helpful.

• DD – Pepconf is running well on all resources (shows plots)

  • LPW – Would it be possible to make a similar histogram of optimization steps required?

  • DD – Pepconf has some of the largest molecules we’ve worked with, and some tricky macrocycles.

  • LPW – GeomeTRIC should be OK with macrocycles

User questions

• LPW – It would be helpful to have access to the final error in these cases, since I don’t know whether they’re due to Psi4 errors, geomeTRIC errors, etc.

  • DD – Unfortunately, if an optimization fails in QCF, we don’t get access to the final structures.

  • BP – This is one the the things I’m going to do in this refactor. Currently if a job fails, the info doesn’t get stored in the database. I’m working on adding this in the refactor.