[gmx-users] Compiling 4.0.7 parallel fails

Jussi Lehtola jussi.lehtola at helsinki.fi
Mon Feb 8 20:32:18 CET 2010

On Mon, 2010-02-08 at 13:48 -0500, Matthew L. Danielson wrote:
> Users,
> Thanks for the response.  To further clarify I am running rhel5 on a 
> single quad machine.  I tried Chandan Choudhury's suggestion and that 
> hello world program doesnt output anything on my machine.  Here is what 
> i did:
> 1. mpicc mpitest.c -o test
> 2. mpirun -np 2 test

Check that you have the openmpi-devel package installed and run
 # mpi-selector --system --set openmpi-1.3.2-gcc-x86_64
which will set the default MPI compiler and runtime to Open MPI.

After you have opened a new session (or logged out and in again) you
should have Open MPI working.

If you want fftw, make sure Fedora EPEL is enabled
and run
 # yum -y install fftw-devel

then you should have everything you need to compile GROMACS.

EPEL also contains binary packages of GROMACS; both in serial and in
Open MPI versions.
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

More information about the gromacs.org_gmx-users mailing list