2021-11-05 QC meeting notes

Participants

Updates from MolSSI
- QCFractal release + prod QCArchive upgrade
Compute
- QM and MM workers on Lilac
- ANI and MM workers on Newcastle
- QM, MM, and QM-200g workers on PRP
New submissions
- dipeptide dataset
- imposed electric field in QM - wavefunction not stored for optimizations
User questions/issues
Science support needs
Infrastructure needs / advances
- psi4 on conda-forge

Item	Presenter	Notes
Updates from MolSSI	Ben	BP: how’s the server doing? JW: still seeing sporadic failures, or at least have been last couple months BP: have a dedicated(?) firewall that routes traffic to the QCArchive server; used for traffic inbound from outside VT recently that firewall stopped forwarding traffic reliably IT has not been helpful currently traffic being routed via the backup server as a workaround JW: seeing better success than before, but understand this isn’t a permanent solution BP: