Catastrophical Error w/ Intel Compiler and w/o libintwrapper

[Matthias Krack]

Hi Frank,

I tried the compilation with Intel Version 11.1 (Build 20090827
Package ID: l_cprof_p_11.1.056) on IA-64 using MKL 10.1 and
libint-1.1.4:

- the compilation works if the optimization is disabled (-O0) for the
file semi_empirical_int_utils.F (rest with -O2)

- no HFX wrapper routines are needed with this compiler version, ie.
ISO_C_BINDING are indeed supported

- all related HFX regtests passed

- only 18 regtests failed with the message "forrtl: severe (41):
insufficient virtual memory" which is fortunately quickly triggered by
the "ulimit -v 2000000 safeguard" in the regtest script. Otherwise the
memory blowup would continue much longer.

- all failing regtests request density smoothing using the keyword
XC_SMOOTH_RHO. The regtests work if this keyword is commented.

Obviously, there is an issue related to the density smoothing which
has to be resolved.

Matthias


On Nov 24, 5:51 pm, Unknown <uhlig... at googlemail.com> wrote:
> Hi Matthias,
>
> thanks for the suggestion. I am already on it (ifort v10.1.021), because
> the cp2k version compiled with the 11.1 seems to have reproducable
> memory issues (i.e., always getting an abort due to "insufficient
> virtual memory").
> Right now the regtests are running and so far they are doing quite well.
> Will try the -O2.
> But the Problem with the ISO_C_BINDING stays, because I can't try that
> with the 10.x intel Fortran Compilers as they do not have this feature
> included. So any help here still would be appreciated...
>
> Thanks so far,
>
> Frank
>
> On Tue, 2009-11-24 at 08:40 -0800, Matthias Krack 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. 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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