[CP2K:3240] status of hybrid OpenMP+MPI version

[Urban Borštnik]

Hi Axel,

> [...]
> the only other significant difference that i see to your setup
> is that you are using MPICH2 and i use OpenMPI (1.4.3), but
> if that would make a difference, google will probably request 
> that this group will become adult only after my next post.

Actually, I also get crashes with OpenMPI--but not with MPICH2.  I
recompiled OpenMPI 1.4.3 with MPI user thread support, and I recompiled
BLACS and ScaLAPACK with it.  As soon as I use more than 1 thread (only
tried popt) it crashes in a BLACS call.

I'll also give the OpenMPI 1.5 development branch a try.

Regards,
Urban

> 
> thanks for your help,
>      axel.
> 
> 
>         just make sure we're on the same page. the input(s) that
>         are giving me the problems are the water benchmark inputs.
>         in tests/QS/benchmark/
>         
>         
>         the cp2k.?smp binaries work fine for OMP_NUM_THREADS=1,
>         but as soon as i enable more than one thread with cp2k.psmp
>         and multiple MPI tasks, i get NaNs or random energies.
>         cp2k.ssmp appears to be working for both intel 11.1 and
>         gfortran 4.4.4
>         
>         
>         thanks,
>             axel.
>         
>         
>                 Cheers,
>                 Urban.
>                 
>                 > 
>                 > in any case, i'll give it a try.
>                 > 
>                 > 
>                 > thanks,
>                 >      axel.
>                 > 
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