[CP2K:2358] neither PGI nor Intel compiler working?

[Ondrej Marsalek]

Hi,

On Mon, Oct 26, 2009 at 16:46, NUCP2K <chenh... at gmail.com> wrote:
>
> Dear cp2k community,
>
>  I just downloaded the latest CVS snapshot and tried to compile the
> codes using my once working ARCH files for PGI and Intel compilers on
> Linux-x86-64 MPI machines. Unfortunately, none of the two compilers is
> working though both can get the codes compiled successfully. It seems
> to me that the "cp_fm_cholesky_decompose" is the cause of the runtime
> trouble since my testing job always exit abnormally when the
> subroutine is called.

Please note that this can also mean (and in my experience usually
does) that the data were corrupted sometime before this point, but the
problem is only exposed because the matrix entering Cholesky
decomposition is not well formed.

>
>  Anyone has the experience on successfully compiling and running the
> latest cp2k code on Linux PC MPI clusters? The sharing of your ARCH
> files is highly appreciated.

I had trouble with the Intel compiler as well, see the Google group
archive. Other people have reported the same, I don't think anyone has
claimed to have a working build of current CP2K with the Intel
compiler, any version. I have a working (well, passed the tests) build
with gfortran 4.3.3 and Intel MKL, I attach the arch file. It seems
that at least gfortran 4.3.3 is needed if you want to build with
libint, I am not sure what is the limitation without libint (if anyone
does know, please tell me). I use current OpenMPI (now 1.3.3).

Good luck,
Ondrej


>  Thanks.
>
> Hanning
> >
>
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