[gmx-users] Re: question about fftw3 in gromacs 4.6 installation

[Szilárd Páll]

On Sat, Feb 2, 2013 at 2:38 PM, Tomek Wlodarski
<tomek.wlodarski at gmail.com>wrote:

> On Sat, Feb 2, 2013 at 12:34 PM, Mark Abraham <mark.j.abraham at gmail.com
> >wrote:
>
> > On Sat, Feb 2, 2013 at 1:00 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> >
> > >
> > >
> > > On 2/1/13 5:26 PM, didymos wrote:
> > >
> > >> Hi Justin!
> > >>
> > >> I had the same problem and I used your advise but I am not sure if
> this
> > >> entirely worked for me...
> > >>
> > >> I used:
> > >> cmake -DGMX_MPI=ON DCMAKE_INSTALL_PREFIX=$HOME/**gromacs
> > >> -DFFTWF_INCLUDE_DIR=$HOME/**fftw/include
> > >> -DFFTWF_LIBRARY=$HOME/fftw/**lib/libfftw3f.so
> > -DCMAKE_PREFIX_PATH=$HOME/*
> > >> *fftw/
> > >> ..
> > >>
> > >>
> > > The use of -DCMAKE_PREFIX_PATH eliminates the need for
> > -DFFTWF_INCLUDE_DIR
> > > and -DFFTWF_LIBRARY.  Not that this is the source of your problem, but
> > you
> > > can certainly trim down your command.
> >
> >
> > Indeed. Also missing hyphen before "DCMAKE_INSTALL_PREFIX"
> >
>
> Thanks a lot Mark and Justin - I fixed it.
>
> >
> >  and I got:
> > >> -- checking for module 'fftw3f'
> > >> --   found fftw3f, version 3.2.2
> > >> -- Looking for fftwf_plan_r2r_1d in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so
> > >> -- Looking for fftwf_plan_r2r_1d in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so - found
> > >> -- Looking for fftwf_have_simd_avx in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so
> > >> -- Looking for fftwf_have_simd_avx in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so - not found
> > >> -- Looking for fftwf_have_simd_sse2 in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so
> > >> -- Looking for fftwf_have_simd_sse2 in
> > >> /home/users/didymos/fftw/lib/**libfftw3f.so - found
> > >>
> > >> So it seems ok but I am not sure about first two lines:
> > >> -- checking for module 'fftw3f'
> > >> --   found fftw3f, version 3.2.2
> > >> it should be 3.3.3
> > >>
> > >
> > > Is there a different FFTW installed anywhere else on your system?  I
> > > believe the first "found fftw3f" statement comes from pkgconfig
> > detection,
> > > but this is superseded by what you specify manually.  Perhaps someone
> who
> > > is more familiar with this element of the build system can comment.
> >
> >
> > Yeah the first message is CMake finding a system fftw via pkgconfig, but
> > then there is further detection and the one found via pkconfig need not
> be
> > the one used. I guess if we have the two layers of detection we need to
> be
> > more clear about what is going on.
> >
>
>
> Yes, I am installing gromacs on a server and I want to use my local version
> of FFTW rather than the one founded by pkgconfig.
> So to make it clear for me :), which version of FFTW in the end will be
> used in my case? this detected by pkgconfig or from DCMAKE_PREFIX_PATH
> Thanks!
>

I can't tell, but you can check it yourself by having a look at the "mdrun
-version" output which contains the FFTW version. :)


>
> tomek
>
>
> > Mark
> > --
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