QMMM 1 Node vs Multinode

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Mar 29 2019 - 14:48:31 CDT

  Hey Francesco, I was reading some of your benchmarking for ORCA in parallel and NAMD in a QMMM simulation. What was your conclusion with running ORCA and NAMD with multiple processors on the same node vs multiple nodes? Was it overall faster on one node? I am running ORCA on its own node with 16 processors and NAMD on the other node with 24 processors, but it seems to be slower than ORCA 16 processors and NAMD 10 processors on the same node.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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