GROMACS: Fast, Free and Flexible MD
 
 
 
Everything compiles fine, but when I try to run a program it complains about not finding libXXXX.so.
Friday, 09 September 2005
GROMACS and/or the FFTW package can be compiled with shared libraries. In fact, it's the default setup in the Linux RPMs. This means we save space by not linking all the routines into each binary, but call the shared library at runtime. Of course, this requires that you can find the library at runtime. For the GROMACS distribution programs we hardcode the location of the GROMACS and FFTW libraries, but if you compile your own programs or move your libraries you must tell the system where to find them! Fortunately, this is quite easy to do. On Linux you can do it permanently for all users if you are root, by adding the search path to the file /etc/ld.so.conf. Alternatively, you can add it to the LD_LIBRARY_PATH environment variable:

setenv LD_LIBRARY_PATH "$LD_LIBRARY_PATH:/opt/lib"  

(This is valid for tcsh, for bash you should use export instead.) Ask your local sysadm how to add it to your login file so it's done automatically each time you log on.
 
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