[CP2K:2418] Re: Catastrophical Error w/ Intel Compiler and w/o libintwrapper

Ondrej Marsalek ondrej.... at gmail.com
Tue Nov 24 17:27:40 UTC 2009


On Tue, Nov 24, 2009 at 17:40, Matthias Krack <matthia... at psi.ch> wrote:
> Hi Frank,
> I would suggest to try an older Intel compiler version like 11.0 or
> 10.1, since there might be problems with 11.1.

I have also met the same internal compiler error. It might be of
interest that I was mislead by the following statement:

"The new Intel Fortran compiler 11.1 update 3 (version 11.1.059) have
fixed all issues we found, with option '-O2 -xHost -openmp'."

from here:


I will 11.0.x seems to work better, but still has problems with some regtests.

The file cp2k/tools/hfx_tools/libint_tools/README_LIBINT lists "intel
11.1.056" as a compiler with full ISO C bindings support. Is that
because someone has actually managed to get a build with it and
without the wrapper, or just because Intel says it should work?


> For instance 10.1 is
> working for me with the today's CP2K version, ie. all regtests passed.
> Moreover, I would reduce the optimization level from -O3 to -O2.
> Matthias
> On Nov 24, 12:34 pm, Frank Uhlig <uhlig... at googlemail.com> wrote:
>> Hi all,
>> at first with respect to the last thread concerning the compilation
>> (for link see below) I found a setup that works for me and the
>> regtests. While trying to compile the whole thing with same setup but
>> just without the libintwrapper (meanig excluding the -
>> D__HAS_NO_ISO_C_BINDING and the corresponding libraries including
>> libstdc++) I get a "catastrophical error" (see output of make).
>> Any help or suggestions concerning this would be appreciated.
>> Thanks,
>> Frank
>> used compilers and libraries:
>> Intel Fortran/C compiler v11.1.059
>> OpenMPI v1.3.3
>> Libint v1.1.4
>> FFTW3 v3.2.2
>> thread concerning compilation with intel and pgi:
>> http://groups.google.com/group/cp2k/browse_thread/thread/45381865336e...
>> working arch-file:
>> http://cp2k.googlegroups.com/web/Linux-x86-64-intel-libintwrapper.pop...
>> make-output:
>> http://groups.google.com/group/cp2k/web/cp2k_make_error.log
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