[CP2K:4504] building hybrid MPI+OpenMP

Iain Bethune ibet... at epcc.ed.ac.uk
Mon Aug 5 08:42:41 UTC 2013

Hi Steve,

We used:
ifort 2013.2.146  (13.1.0)
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!


- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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On 29 Jul 2013, at 22:27, Steve Schmerler wrote:

> On Jul 18 14:55 +0100, Iain Bethune wrote:
>> You also need to ensure the -openmp flag gets passed to the linker,
>> that doesn't seem to be the case in your arch file (although it was in
>> the earlier one).  I'm afraid I can't think of anything else obviously
>> wrong.  We used an arch file (below) recently on another intel system
>> and it worked OK.  The major differences are we static linked
>> everything, and used the libfftw3_omp rather than _threads.  You could
>> try and see if that helps any?
> Thank you for the detailed arch file, which was very helpful. However no
> luck so far. I tested static vs dynamic linking, libfftw3_omp
> vs libfftw3_threads, ..., however without the number of extra libraries
> lib{smm_dnn,grid,int,deriv,xc} which are all optional, as I understand.
> I suspect my build environment to be the reason.
> What version of Intel compilers and MPI was used on the machine you
> mentioned? I used ifort 12.1, MPI 4.0.3, MKL 10.3 
> Thanks again.
> best,
> Steve
> -- 
> Steve Schmerler
> Institut für Theoretische Physik
> TU Freiberg, Germany
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