Problem with speed of QMMM (namd2-ORCA)

From: Herald Delis (
Date: Thu Sep 09 2021 - 05:51:14 CDT

[image: image.gif]Dear All,

I am trying to run QMMM-MD using orca-namd2.
But it happens to be too slow, I wanted to know if I am doing something
wrong or is there a better way.
I have a CPU node with 40 cores (and 4 unused GPU), my calculations of
75,000 atoms QMMM-Minimization takes 4 days.

NAMD2 -> namd2 +p22 Min.conf
ORCA -> qmConfigLine "% PAL NPROCS 20 END" (from Min.conf)

# Number of simultaneous QM simulations per node
QMSimsPerNode 20

Thanks and regards,


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