[gmx-users] libfftw3f.so.3 error known but not able to solve

[Justin Lemkul]

On 11/4/12 12:01 PM, gromacs query wrote:
> Dear All,
>
> I have installed gromacs-4.5.5 on CENTOS 64 bit. I have tried following
> options and I was successful to install by all of following methods but
> every time I am getting this error when I use any command e.g. mdrun,
> g_analyze
> error while loading shared libraries: libfftw3f.so.3: cannot open shared
> object file: No such file or directory
>
> try1:
> cd fftw-3.3.2
> ./configure --enable-float --enable-sse, make, make install
> cd gromacs-4.5.5
> ./configure --disable-shared, make, make install, make links
>
> try2:
> cd fftw-3.3.2
> ./configure --enable-float --enable-sse --enable-shared, make, make install
> cd gromacs-4.5.5
> ./configure (by default shared), make, make install, make links
>
> try3:
> cd fftw-3.3.2
> ./configure --enable-float --enable-sse --with-pic, make, make install
> cd gromacs-4.5.5
> ./configure (again by default shared), make, make install, make links
>
> In all cases I was able to install gromacs and I also: source
> /usr/local/gromacs/bin/GMXRC in bashrc file. In new terminal I also tried
> GMXRC.bash. Every time I get above said known error.  As suggested in
> archive I tried to link the library as: ln -sf /usr/local/lib/libfftw3f.so
> /usr/local/lib/libfftw3f.so.3 . This is also not helping
>
> Please suggest what I am missing.
>

You need to tell your LD_LIBRARY_PATH to include /usr/local/lib in the same way 
that you tell PATH where to find executables.

-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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