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
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