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

[Justin Lemkul]

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.

> 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superseded by what you specify manually.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.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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