[CP2K-user] CP2K performance in parallel run
SS
shya... at gmail.com
Tue Nov 5 05:33:14 UTC 2019
Dear CP2K users,
I was trying to run the AIMD simulation of my system containing 271
atoms(metal complex and water molecules). I am not getting a scale-up in
performance in parallel runs as I go from 8 to 16 and then to 32
processors. It's taking almost the same time to complete the same number of
MD steps.
I am using the following command
mpirun -np $np cp2k.popt inp > out
and I am running on an HPC cluster (CPU).
What could be the reason?
Expecting a reply
Thank you
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