CP2K build with Intel Compiler and MKL

Matthias matthia... at psi.ch
Fri Sep 25 17:47:46 CEST 2009


There are a couple of gfortran arch files in cp2k/arch (just type ls
*gfortran* there) which can serve as starting point.

Matthias

On Sep 25, 5:38 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
> Matthias,
>
> thanks for the information. gfortran + MKL is probably my next stop,
> but I was still hoping that a full Intel setup could work. This does
> not look very promising now, unfortunately.
>
> Is there reliable information as for what is the minimum safe version
> of gfortran?
>
> Best,
> Ondrej
>
> On Fri, Sep 25, 2009 at 17:21, Matthias <matthia... at psi.ch> wrote:
>
> > Hi Ondrej,
>
> > I have just experienced the same behavior using the Intel compiler on
> > a ia64 system (Altix 4700, Itanium2). I tried several ifort compiler
> > releases, but none worked properly for all tests (many NaN, seg.
> > faults etc.). Finally, I gave up with the Intel compiler, even if it
> > would be obviously the first-choice compiler especially for an Itanium
> > system and switched to gfortran 4.4.1 which works even fine with the
> > pre-installed MKL. Thus the performance degradation is not that
> > serious, but still the price to pay for working CP2K executable.
> > However, if somebody knows about a working release/flag combination
> > for the Intel compiler, I would also appreciate this information.
>
> > Matthias
>
> > On Sep 25, 3:38 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
> >> And for added fun, even with almost the simple arch file that I can think of:
>
> >>http://paste.pocoo.org/show/141444/
>
> >> 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.
>
> >> Ondrej
>
> >> 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-fortr...
>
> >> > 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 10.0.4.023 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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