CP2K build with Intel Compiler and MKL

Ondrej Marsalek ondrej.... at gmail.com
Fri Sep 25 13:38:04 UTC 2009

And for added fun, even with almost the simple arch file that I can think of:


I get a failure on the same test. It looks a little bit different, but
still has NaNs for densities. If there is anyone out there who uses
this Intel compiler and MKL and his build can pass all the tests, I
would really like to head from you.

I don't think this is relevant, but to provide some extra information,
just in case. This is on Ubuntu 9.04 and a Core2 E8400 CPU.


On Fri, Sep 25, 2009 at 15:24, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> 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:
> http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
> However, with the arch file pasted here (optimization switched off
> intentionally):
> http://paste.pocoo.org/show/141441/
> I still get a wrong build, that, for example, produces this output on
> the test si8_pmix_otdiag.inp:
> http://paste.pocoo.org/show/141440/
> I would appreciate any suggestions on how to make this work. Regards,
> Ondrej
> 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

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