[CP2K:2304] Re: CP2K build with Intel Compiler and MKL

Ondrej Marsalek ondrej.... at gmail.com
Fri Sep 25 15:38:59 UTC 2009


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?


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 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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