[gmx-users] gmx bins from a box to another

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Mon Dec 6 13:33:05 CET 2004

On Monday 06 December 2004 13:09, Alan Wilter Sousa da Silva wrote:
> Dear Prof. van der Spoel,
> Once again about:
> > Might be dynamic libraries. What's the error?
Take static libariers, cause dynamic means that libaries are not portable to 
other machines they are linked to local libs.

> I did a gmx compilation (intel 8.1 with -O3 -static-libcxa) to my home dir
> and tried to export it to our Opteron Cluster (which I'm not its
> administrator).  However, there, my HOME=/people/ufrj_biof/alan instead
> /home/alan (at my local box).
This should work if your path is set right.

Alternative you can try to compile gromacs on this cluster with 
--prefix=yourhomeoncluster , and than set the right env. 
Works here without problems.

> So, even changing GMXRC files, trying to run grompp I got that:
> calling /lib/cpp...
> topol.top:347:19: spc.itp: Arquivo ou diretório não encontrado
> cpp exit code: 256
> Tried to execute: '/lib/cpp  -I/home/alan/gromacs/top  topol.top >
> gromppEOneyf'
> The '/lib/cpp' command is defined in the .mdp file
> processing topology...
> [...]
> Fatal error: No such moleculetype SOL
> So, I would appreciate any tip here.
> Thanks in advance,
> Cheers,
> Alan



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

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