[gmx-users] SPEC from gromacs-mpi

Erik Lindahl erik at theophys.kth.se
Sun Oct 7 19:42:44 CEST 2001

morris at sci.hkbu.edu.hk wrote:

> Dear Gromacs Users,
> I would like to recompile gromacs starting with source RPM.  The one
> downloadable in GROMACS sites only contain the SPEC without support
> of mpi.  Can anyone indicate the location of this SPEC for the
> compilation?  Also, if anyone can share the experience of such kind
> of recompilation from source RPM, such as compiling lam, fftw, fftw-mpi
> and gromacs, gromacs-mpi in that order.


The spec-files are located in the admin subdiretory if you unpack the
source code distribution from the .tar.gz file. Not sure if it's included in
source rpm, though.

Compile lam first, then fftw, fftw-mpi, and finally gromacs and/or

Since LAM requires that the program is compiled with the same version as
it is run with you might have to hardcode some dependencies in the

Sorry if this is a little fuzzy, but I normally never compile from the
source rpm -
if you have unpacked the gromacs tarball and place a copy of the tarball
in the gromacs-3.0.x directory you can just issue "make rpm" or "make



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