[gmx-users] Compiling 4.0.7 parallel fails

[Jussi Lehtola]

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
 http://fedoraproject.org/wiki/EPEL
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.
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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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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