[gmx-users] GROMACS Installation problem: libfftw3f.so.3: cannot open shared object file

[Mark Abraham]

On 29/05/2012 3:09 PM, a a wrote:
> Dear Sir/Madam,
>
> Follow the steps below, I have installed fftw library and gromacs as a 
> root.
>
> (1) tar -xzvf fftw-3.0.1.tar.gz
> (2) cd fftw-3.0.1
> (3) ./configure --enable-float --enable-threads --enable-shared

Here you enabled threads for fftw, which is not recommended here 
http://www.gromacs.org/Documentation/Installation_Instructions#Details_for_building_the_FFTW_prerequisite. 
I don't know whether that's a problem, but certainly it will not help.

> (4) make
> (5) make install
> (6) tar -xzvf gromacs-4.5.5.tar.gz
> (7) cd gromacs-4.5.5
> (8) ./configure
> (9) make
> (10) make install
> (11) I have also add "PATH=/usr/local/gromacs:$PATH; export PATH" to 
> my .bashrc file in my directory.

See 
http://www.gromacs.org/Documentation/Installation_Instructions#Getting_access_to_GROMACS_after_installation 
for the recommended procedure.

>
> However, I have problem to do the following comments:
>
> /usr/local/gromacs/bin/g_covar -s test.pdb -f test.netcdf -o -v
>
> < /div>
> The follow error message appears:
>
> /usr/local/gromacs/bin/g_covar: error while loading shared libraries: 
> libfftw3f.so.3: cannot open shared object file: No such file or directory
>
> I found the following libraries in my /usr/local/lib directory:
>
> libfftw3f.a     libfftw3f.so.3.0.1    libfftw3f_threads.so.3
> libfftw3f.la    libfftw3f_threads.a   libfftw3f_threads.so.3.0.1
> libfftw3f.so    libfftw3f_threads.la  pkgconfig
> libfftw3f.so.3  libfftw3f_threads.so
>
> Thus, it seems to me that libfftw3f.so.3 is already installed, whats' 
> wrong with this?  Could you mind to help.

Your system apparently doesn't have this location in the search path for 
shared libraries. Maybe following 
http://www.gromacs.org/Documentation/Installation_Instructions#Getting_access_to_GROMACS_after_installation 
will fix that.

Mark
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