[gmx-users] Problem with 4.0.3

[Martin Höfling]

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:
> 
> computation at 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 ""'
> computation at abnormal:/sdb5/Applications/gromacs/share/gromacs/tutor/gmxdemo>
> 

Maybe exporting GMXLIB manually helps?
GMXLIB=/sdb5/Applications/gromacs/share/gromacs/top

Best
	Martin