[gmx-users] problem with mpi configuration.

[Diego Enry]

Since you didn't show us the problems you met.. try following this:

#1) Download essential packages
#1.1) mpich
wget http://www.mcs.anl.gov/research/projects/mpich2/downloads/tarballs/mpich2-1.0.6p1.tar.gz

#1.2) fftw
wget ftp://ftp.fftw.org/pub/fftw/fftw-3.1.2.tar.gz

#1.3) gromacs
wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.3.2.tar.gz


#2) compile packages:

#2.1)  mpich
tar xvfz mpich2-1.0.6p1.tar.gz
cd mpich2-1.0.6p1
make distclean
./configure --with-device=ch3:nemesis --enable-fast --disable-cxx
--enable-error-checking=no CFLAGS=-O3 FFLAGS=-O3
make
make install
make distclean
cd ..

#2.2)  fftw single
tar xvfz fftw-3.1.2.tar.gz
cd fftw-3.1.2
make distclean
./configure --enable-float --enable-sse --enable-threads
make
make install
make distclean
cd ..

#2.3) gromacs single
tar xvfz gromacs-3.3.2.tar.gz
cd gromacs-3.3.2
./configure --enable-mpi --program-suffix=_mpi --prefix=/usr/local/gromacs332
make
make install
make links
make distclean
cd ..

#2.4)  fftw double
cd fftw-3.1.2
./configure --enable-sse2 --enable-threads
make
make install
make distclean
cd ..

#2.2) gromacs double
cd gromacs-3.3.2
./configure --enable-mpi --program-suffix=_mpi_d
--prefix=/usr/local/gromacs332 --enable-double
make
make install
make links
make distclean
cd ..



On Mon, Mar 3, 2008 at 3:09 PM, mario ciappy <mariociap at yahoo.it> wrote:
> Dear all,
> I'm tried to configure gromacs in parallel but I have meet some problems.
> I don't understand if the problems are relative to mpi or gromacs
> configuration. For this reason I'd be grateful if you explained a detailed
> installation procedure of all that require to run gromacs in parallel,
> started by mpi/lam configuration. I now that is an hard and demanding
> request, but it is a big help for me because you are only resource.
>
> Thank's in advance
>
> Mario
>
>
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-- 
Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.