[CP2K:496] Re: Compiler choice

Shawn T. Brown shawn... at gmail.com
Wed Dec 26 21:44:33 UTC 2007

If you do try the intel compilers, make sure that you have the latest
10.1.xcompilers, they are actually quite robust.


On 12/26/07, Axel <akoh... at gmail.com> wrote:
> ramon_garcia schrieb:
> hi ramon,
> > Hello, I am interested in running cp2k with hybrid density functional
> > (B3LYP, PBE0). It seems that CP2k supports them, but it is sensitive
> this is an experimental feature of the code,
> so don't expect it to be simple to get right.
> > to compiler choice. I have read:
> >
> > From
> http://groups.google.com/group/cp2k/browse_thread/thread/6c3db85a1990bab8/84dccce5b47d5016?lnk=gst&q=b3lyp#84dccce5b47d5016
> >
> > > As with all calculations including Hartree-Fock exchange you need an
> > > up-to-date g95 compiler together with the libint-library in order to
> > > run cp2k.
> >
> > Does this mean that I should refuse to use Intel or Portland
> > compilers? Is the GFortran compiler a valid choice?
> to the best of my knowledge, gfortran is a bit lagging behind
> in implementing the required standards in a fully compliant way,
> and i'm not sure whether even the latest development versions
> are able to compile the non-hybrid code. the last time i tried with
> a distribution supported version it failed.
> intel compilers do in general a decent job, although one has to
> pay attention to the patch levels and should update. from reading
> the source code it seems that the very latest version might work.
> originally, only recent g95 compilers were able to compile the hybrid
> code. for the PGI compilers there are some hacks in the code, but
> in general i would recommend against using them unless you have
> no alternative. as with intel, it is imperative to have a very recent
> version with all updates and/or try several patchlevels in case of
> problems.
> in summary, it is probably best to start with g95 and compile a
> version
> without hybrid functionals. get used to the input format and how to
> run cp2k with quickstep and only once you are confident (may take a
> while the learning curve is a bit steep at times) with that, i'd move
> on to compile a version with libint. i remember that there were also
> some problems with certain versions of libint...
> as written in the sources of the good old xterm:
> beware, here be dragons. ;-)
> cheers,
>    axel.
> >
> > Ramon Garcia Fernandez
> > Ph D student
> > http://cacharro.quim.ucm.es
> > Universidad Complutense de Madrid
> >
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