[gmx-users] help with gromacs install in opensuse 64b

Florian Dommert dommert at fias.uni-frankfurt.de
Mon Apr 28 22:31:48 CEST 2008

Mark Abraham wrote:
> fabracht sdf wrote:
>> Thanks a lot for the info Mark. I just have one last question.
>> If I have already compiled my mpi libraries (openmpi). How come
>> gromacs can't find it?
>> Maybe if I tried compiling a different package, like lam-mpi or
>> something like that?
>> Do you have any suggestions?
> The executables need to be in your PATH, as I said. The libraries also
> need to be available in your environment (e.g. LD_LIBRARY_PATH
> environment variable) or via something like LIBS=-L/path/to/mpi/lib on
> your configure command line.
And in case you use OpenMPI, to configure the compilation the option
--enable-openmpi must be used instead of --enable-mpi for the LAM-MPI


> Just installing something is never useful unless it either goes into a
> standard location that your environment already knows about (and risks
> clobbering something already there, like another MPI installation), or
> into its own location that is more likely to be unique and avoid
> clashes, but accordingly, won't already be in your environment. You
> can probably Google for lots of information on these topics - but
> they're off-topic for this list.
> Mark
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Florian Dommert

Computational and Theoretical Softmatter & Biophysics group

Frankfurt Institute for Advanced Studies
Johann-Wolfgang-Goethe University

Ruth-Moufang-Str. 1
60438 Frankfurt am Main

Phone: +49(0)69 / 798 - 47522
Fax:   +49(0)69 / 798 - 47611

EMail: dommert at fias.uni-frankfurt.de
Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert

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