[CP2K-user] HFX runs much slower with OpenMP compilation

Nicklas Österbacka nicklas.... at gmail.com
Thu Jun 24 17:45:46 UTC 2021


I am trying to figure out why my hybrid functional calculations run 
significantly slower on a recent 8.2 compilation when compared to an older 
6.1 compilation available on our cluster, even though GGA calculations run 
significantly faster on the newer one.

To rule out version differences, I compiled CP2K 7.1 with and without 
OpenMP support using otherwise identical arch files and ran the same 
PBE0-TC-LR+ADMM calculation with both. The psmp compilation spends ~33 % 
longer in the integrate_four_center_bin subroutine.

I have included the in- and output from CP2K as well as the arch files used 
for compilation in the attached .zip archive. I explicitly set 
OMP_NUM_THREADS to 1 for the psmp calculation.

Very thankful for any help or pointers!

All the best,
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