[gmx-users] Compiling 4.0.7 parallel fails

[Chandan Choudhury]

I had also had trouble installing gmx (paralley). But now, its solved.
I would suggest you to see that the mpi is running or not.
Here is a sample mpi C program:
####################################################
#include <stdio.h>
#include "mpi.h"

int main( argc, argv )
int  argc;
char **argv;
{
    int rank, size;
    MPI_Init( &argc, &argv );
    MPI_Comm_size( MPI_COMM_WORLD, &size );
    MPI_Comm_rank( MPI_COMM_WORLD, &rank );
    printf( "Hello world from process %d of %d\n", rank, size );
    MPI_Finalize();
    return 0;
}
########################################################
save as mpitest.c
compile mpitest.c

mpirun -np 2 -machilefile mac a.out

If every thing is ok. Then the output will be :

Hello world from process


Chandan
--
Chandan kumar Choudhury
NCL, Pune
INDIA


On Sat, Feb 6, 2010 at 5:47 AM, Jussi Lehtola <jussi.lehtola at helsinki.fi>wrote:

> On Fri, 2010-02-05 at 15:29 -0500, Matthew L. Danielson wrote:
> > Compiling fftw and openmpi seems to finish successfully.  The serial
> > version of gromacs installed correctly, just when i issue --enable-mpi i
> > am seeing this error message (i can attached the config.log if it would
> > help):
> > "checking size of int... configure: error: cannot compute sizeof (int)"
> >
> >  From what i can get out of the mail-archive, I think this is  problem
> > with the mpi installation or not finding the correct files etc.  I have
> > tried re-installing openmpi (always removing the old version) using yum
> > (installed version 1.3.2) and installing openmpi from their website
> > (1.4.1).  Both seem to install correctly, yet the same error message
> > arises when i do ./configure --enable-mpi for gromacs.
>
> What distribution are you using? If you are running Fedora 12, you need
> to load the MPI environment module with e.g.
>  $ module load openmpi-x86_64
>
> Furthermore, you should have the fftw-devel and openmpi-devel packages
> installed on your system.
> --
> ------------------------------------------------------
> 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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