[gmx-users] problems installing and running gromacs with 64bit suse linux 9.2

[Florian Haberl]

hi

On Tuesday 20 December 2005 19:22, hayden wrote:
> Dear user group folk
> 
> I've recently installed gromacs from the suse 9.2 installation CD. 
> However, how do I now get it to run? I;ve tried using the commands 
> suggested, ie:
> 
> "load module gromacs"
> 
> however, i get an error message saying:
> 
> "Error, module command not found"

this will only work if you have installed this as a module ...
http://modules.sourceforge.net/

> 
> In addition to simply using the rpm download, I have also tried 
> compiling from source code. the ./configure script works fine, but 
> crashes out when checking FFTW, which gives the following error messages:
> 
> " checking for main in -lfftw... no
> configure: error: Can't find a library to match the fftw header"
> 
> I have installed the FFTW packages, and modified the environment 
> variables appropriately for CPPFLAGS and LDFLAGS.
> 
> So, in short please can either:
> 
> 1. Explain how I can get the initial binary package to run (i.e. how to 
> invoke this "module" command,  for example)
> 2. Explain how I can compile from scratch without error messages.

compile fftw from source
set the cppflags and ldflags in right directory

compile gromacs than

I don`t know if suse 9.2 will work with 64bit systems, perhaps you have to
upgrade to 10.0 or it least to 9.3

follow this howto http://www.gromacs.org/installation/prerequisites.php

it will work.



> 
> 
> My system is this:
> Suse linux 9.2 on Xeon EM64T processor.
> 
> I would very much appreciate any help you could offer.
> 
> many thanks in advance
> 
> Hayden Eastwood
> University of Edinburgh Chemistry Department
> 
> 
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> 
Greetings,

Florian


-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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