[gmx-users] Gromacs Installation troubles

Jussi Lehtola jussi.lehtola at helsinki.fi
Wed Nov 19 00:13:18 CET 2008

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).


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
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50623
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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