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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