[CP2K-user] [CP2K:17945] B3LYP performance for QM/MM

Max W winokanmax at gmail.com
Thu Oct 27 14:30:52 UTC 2022

Hi all,

I have been using the CP2K-Gromacs package on the Archer2 HPC for QM/MM 
with the BLYP functional, but would like to start using B3LYP. I have run 
some benchmarks with SPE's for the 2 functionals and my ~30 QM atom system 
but the performance of B3LYP is around 20 times worse for B3LYP compared to 
BLYP. Is this to be expected? This seems like a very large cost increase 
that I did not expect. I am running with 32 tasks each with 4 threads.

I would be very grateful to receive any insight into whether this kind of 
performance is expected, and/or if there are any obvious performance 
improvements I should investigate.

I have attached the two input files to this post, but the PDB is too large 
to share directly. It can be found here: 

Thank you!


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