[gmx-users] Compiling GMX with MPICH.

[Erik Lindahl]

Alan Wilter Sousa da Silva wrote:

>Hi, I need to compile GMX in a cluster running MPICH.  Since I intend to
>run jobs in parallel using PME how can I cope with FFTW library since I
>have only fftw-2.1.3-2 and fftw-devel-2.1.3-2 installed (not fftw-lammpi).
>Reading in http://www.gromacs.org/download/other_software.php I think
>I found antagonistic recommendations:
>
>*An MPI library if you want to run in parallel.
>[...] package, but MPICH should also work fine. [...]
>
>*FFTW Instead of writing our own [...]
>If you want to run in parallel you also need MPI support for FFTW: [...]
>
>Do I have to compile my own FFTW for MPICH?
>
Yes, you will have to compile FFTW with MPICH support. If you are 
running linux there might be some MPICH-FFTW RPM files for redhat 
distributions, though.

There is a standard for interoperable MPI, but it is not in the main LAM 
or MPICH codes yet.

Cheers,

Erik