[gmx-users] Compiling GMX with MPICH.

Erik Lindahl lindahl at stanford.edu
Thu Mar 7 18:49:55 CET 2002

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.



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