[gmx-users] FFTW installation error: cannot compile asimpleFortran program

[Jones de Andrade]

Hi all!

Ok, I did not acquired to compile gromacs with intel yet, but now I'm also
facing problems with PGI compilers (which also has the extra problem of
needin to be redownloaded soon).

Just in case someone asks: I'm trying to benchmark gromacs in A64s with
different compilers. ;)

Well, PGI is dieing here:
.
.
.
/usr/local/pgi/linux86-64/6.0/bin/pgcc -tp=k8-64 -fastsse -Mipa=fast
-Mipa=inline -o grompp topio.o toppush.o topcat.o topshake.o convparm.o
tomorse.o sorting.o splitter.o vsite_parm.o readir.o add_par.o topexcl.o
toputil.o topdirs.o grompp.o  -L/usr/local/lib64/fftw/pgi/lib
../mdlib/.libs/libmd.a -L/usr/X11R6/lib64 -L/usr/X11/lib
../gmxlib/.libs/libgmx.a -lnsl /usr/local/lib64/fftw/pgi/lib/libfftw3f.a -lm
/usr/X11R6/lib64/libXm.so -lXmu -lSM -lICE -lXext -lXp -lXt -lX11 --rpath
/usr/X11R6/lib64 --rpath /usr/X11R6/lib64
pgcc-Warning-Unknown switch: --rpath
pgcc-Warning-Unknown switch: --rpath
File with unknown suffix passed to linker: /usr/X11R6/lib64
File with unknown suffix passed to linker: /usr/X11R6/lib64
.
.
.

I googled this kind of error, but it's only reported to LAM... in that case,
they basically recomend to pass the -Wl flag to the linker.

Did anybody here faced this problem before? How it was solved? And exactly
how culd I pas that extra flag just to the linker (tried straight the
LDFLAGS, then the ./configure does not find that the compiler can produce
executables...  :p )?

Thanks you all for all the help. Promisse to send the results of the benchs
to here when they are finished. :)

Thanks again,

Jones

On 4/20/06, Erik Lindahl <lindahl at sbc.su.se> wrote:
>
> Hi,
>
> On Apr 20, 2006, at 12:25 PM, Ge Sunny wrote:
>
> > Dear Florian,
> >
> > Thanks for your help. The installation of FFTW3 source code does
> > work by setting the prefix. Then, I have set LDFLAGS and CPPFLAGS
> > to install Gromacs from gromacs-3.3.1-1.src.rpm. However, there is
> > an error when installing Gromacs:
> >
> > $ rpmbuild -rebuild gromacs-3.3.1-1.src.rpm
> > ... ...
> > checking for fftw3.h... yes
> > checking for main in -lfftw3f... no
> > configure: error: Cannot find fftw3f library
> > error: Bad exit status from /var/tmp/rpm-tmp.67043 (%build)
> >
> > RPM build errors:
> >    user erikli does not exist - using root
> >    group el does not exist - using root
> >    user erikli does not exist - using root
> >    group el does not exist - using root
> >    Bad exit status from /var/tmp/rpm-tmp.67043 (%build)
> >
> >
> > I can only find fftw3.f under ./fftw/include. Don't know what
> > fftw3f is.
>
> The single precision FFTW3 library. You probably didn't include "--
> enable-float". Go through the detailed instructions at
>
> http://www.gromacs.org/installation/prerequisites.php
>
> Cheers,
>
> Erik
>
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