cp2k.ssmp openmp scheduling issue?

[Johannes Wagner]

hey all,
i'm running cp2k 3.0 (svn:16458), installed from the official fedora repos 
in fedora 24 beta. When trying to run the simple water geometry 
optimization from the HOWTO section

https://www.cp2k.org/howto:geometry_optimisation

on a 4 core hyperthreaded Intel CPU, cp2k.ssmp does run fine and 
automatically utilizes all virtual cores (8).

If I make it use only 4 OpenMP threads via

export OMP_NUM_THREADS=4

it runs ~10% faster, but I see a weird behaviour in cpu utilization: htop 
reports an average cpu utilization of the first 3 threads at ~90% each. 
However, the 4th thread reports ~350% utilization. 
Did anyone see a similar behaviour? Or are there some known OpenMP 
scheduling issues with cp2k? 

cheers, Johannes



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