[CP2K:4500] building hybrid MPI+OpenMP

Steve Schmerler elco... at gmail.com
Mon Jul 29 21:27:57 UTC 2013

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.


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

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