[gmx-users] Gromacs Installation troubles

[Jussi Lehtola]

On Tue, 2008-11-18 at 14:02 -0800, Nicholas Geraedts wrote:
> Jussi - I tried installing the packages from the EPEL repo. I removed
> the old LAM installation so there's no remnants of it, but now I can't
> find mpirun anywhere. It's not listed in the path, nor can I find it
> in any of the "usual" installation locations. Any thoughts? gromacs
> and gromacs-mpi installed and I can find them using their g_* names.

In order to prevent name clashes with other packages (GROMACS contains
e.g. binaries named luck, wheel, fortune, editconf and so on) some
binaries had to be renamed. The binaries are in /usr/bin.

In order to keep it simple, I renamed all binaries to begin with g_, so
grompp is g_grompp, and mdrun is g_mdrun. The naming adheres to the
naming of the analysis tools, and is quite quick to get used to.

Double precision binaries are suffixed _d. MPI binaries are suffixed
_mpi (_mpi_d for double precision).

Example:

g_mdrun (single precision)
g_mdrun_d (double precision)
g_mdrun_mpi (single precision, MPI)
g_mdrun_mpi_d (double precision, MPI)

You can list the files owned by e.g. the gromacs package with
$ rpm -ql gromacs
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50623
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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