CP2K build with Intel Compiler and MKL

Ondrej Marsalek ondrej.... at gmail.com
Fri Sep 25 13:24:22 UTC 2009

I have installed the Intel compiler version 11.0.083 (and the included
MKL), which is supposed to work based on what Axel said here on the
list as well as this page:


However, with the arch file pasted here (optimization switched off


I still get a wrong build, that, for example, produces this output on
the test si8_pmix_otdiag.inp:


I would appreciate any suggestions on how to make this work. Regards,

On Wed, Sep 23, 2009 at 19:23, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> Dear all,
> I have found that my build of CP2K with the Intel Fortran Compiler
> 10.1.018 and MKL has trouble passing the tests (NaNs appear
> and so on). Apparently, it is miscompiled. The same setup has worked
> (passed all the tests) about a year. I have only updated CP2K from CVS
> and used a recent OpenMPI (1.3.3). I have intentionally kept the
> versions the same as before, to have something that is known to work.
> I have two questions related to that.
> Has anyone else experienced a similar problem?
> Does anyone have a tested combination of recent Intel compiler and MKL
> versions, perhaps together with an arch file that I could use as
> inspiration?
> Thanks for any replies,
> Ondrej

More information about the CP2K-user mailing list