[CP2K:4525] building hybrid MPI+OpenMP

Steve Schmerler elco... at gmail.com
Mon Aug 5 12:05:41 UTC 2013

On Aug 05 09:42 +0100, Iain Bethune wrote:
> Hi Steve,
> We used:
> ifort 2013.2.146  (13.1.0)
> impi
> MKL 11.0.2
> However, it's worth being aware that there are some regressions in the more recent versions of the compiler relating to OpenMP in CP2K that are currently fixed only in the 14.1 beta release, but if you use exactly these versions you should be OK!

Thank you. The Intel system which I used cannot be upgraded in terms of
software, unfortunately. I'll test on some other systems (OpenMPI
based). Most likely I'll need to build a custom OpenMPI with threads
support on almost all of them. I'll report back when I get a version


Steve Schmerler
Institut f�r Theoretische Physik
TU Freiberg, Germany

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