[gmx-users] Gromacs 4 with mpi interface

Jussi Lehtola jussi.lehtola at helsinki.fi
Thu Dec 18 08:54:48 CET 2008

On Thu, 2008-12-18 at 01:03 +0530, Chitrita Dutta Roy wrote:
> Can anyone give me a detailed notes on how to install gromacs 4 with
> mpi feature..I am using Intel Q9300 and fedora 10.It's very urgent as
> i am new to using gromacs plz give me as detailed note as possible..

Just install using yum:

# yum -y install gromacs gromacs-mpi

Due to some clashing names, all binaries have been renamed to start with
g_, i.e. mdrun is g_mdrun and so on. Everything is compiled both in
single and double precision, and MPI binaries are available of mdrun
(and once the Makefiles are updated I'll put in also the MPI enabled
analysis tools).

g_mdrun		single precision
g_mdrun_d	double precision
g_mdrun_mpi	single precision MPI
g_mdrun_mpi_d	double precision MPI
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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