Dear Justin, Just to add: I can echo all variables ( http://www.gromacs.org/Documentation/Terminology/Environment_Variables) except GMXLIB so my bashrc is like this: which is still not helping
export GMXLIB=/usr/local/gromacs/share/gromacs/top export LD_LIBRARY_PATH=/usr/local/bin #export PATH=$PATH:$LD_LIBRARY_PATH (tried by including and not including this) source /usr/local/gromacs/bin/GMXRC thanks, On Sun, Nov 4, 2012 at 10:38 PM, Justin Lemkul <[email protected]> wrote: > > > 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 > > -- > ==============================**========== > > 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
