Am Montag, den 19.01.2009, 10:12 -0500 schrieb Stephen P. Molnar: > David van der Spoel wrote: > > Stephen P. Molnar wrote: > >> I have just downloaded and installed 4.0.3. I received neither > >> warning nor error during the process. However when I attempt to run > >> the gmxdemo I get: > >> > >> Fatal error: > >> Library file F.dat not found in current dir nor in default directories > >> > >> each successive step in demo gets a corresponding error message. Yet > >> the 'missing' files, e.g. FF.dat are in > >> /sdb5/Applications/gromacs/share/gromacs/top > >> > >> Here is what I put in my .bashrc file: > >> > >> ########################################################## > >> # This is the real configuration part. We save the Gromacs > >> # things in separate vars, so we can remove them later. > >> # If you move gromacs, change the next four line. > >> ########################################################## > >> GMXBIN=/sdb5/Applications/gromacs/bin > >> GMXLDLIB=/sdb5/Applications/gromacs/lib > >> GMXMAN=/sdb5/Applications/gromacs/share/man > >> GMXDATA=/sdb5/Applications/gromacs/share > >> # NB: The variables already begin with ':' now, or are empty > >> LD_LIBRARY_PATH=${GMXLDLIB}${LD_LIBRARY_PATH} > >> PATH=${GMXBIN}${PATH} > >> MANPATH=${GMXMAN}${MANPATH} > > > > Try: > > > > . /sdb5/Applications/gromacs/bin/GMXRC > > > > > >> > >> # export should be separate, so /bin/sh understands it > >> export GMXBIN GMXLDLIB GMXMAN GMXDATA LD_LIBRARY_PATH PATH MANPATH > >> > >> Obviously I've installed gromacs in a non-default location. What > >> modifications should I make, I presume to .cashrc, so that the > >> necessary files will be found? > >> > >> Thanks in advance. > >>
> Thanks for the suggestion. Here is the result: > > computat...@abnormal:/sdb5/Applications/gromacs/share/gromacs/tutor/gmxdemo> > /sdb5/Applications/gromacs/bin/GMXRC > /sdb5/Applications/gromacs/bin/GMXRC: line 35: return: can only `return' > from a function or sourced script > /sdb5/Applications/gromacs/bin/GMXRC: line 44: CSH:: command not found > /sdb5/Applications/gromacs/bin/GMXRC.csh: line 8: syntax error near > unexpected token `setenv' > /sdb5/Applications/gromacs/bin/GMXRC.csh: line 8: `if (! > $?LD_LIBRARY_PATH) setenv LD_LIBRARY_PATH ""' > computat...@abnormal:/sdb5/Applications/gromacs/share/gromacs/tutor/gmxdemo> > Maybe exporting GMXLIB manually helps? GMXLIB=/sdb5/Applications/gromacs/share/gromacs/top Best Martin _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php