[gmx-users] Problem with 4.0.3

[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.
>>
>> -- 
>> Stephen P. Molnar, Ph.D.        Life is a fuzzy set
>> Foundation for Chemistry        Stochastic and multivariate
>> http://www.geocities.com/FoundationForChemistry
>>
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>
>
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>

-- 

--
Stephen P. Molnar, Ph.D.		Life is a fuzzy set
Foundation for Chemistry		Stochastic and multivariate
http://www.geocities.com/FoundationForChemistry