[gmx-users] compiling Gromacs on Sun cluster

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Fri Sep 27 09:37:33 CEST 2002

Choon Peng wrote:
> Dear all,
>   Wonder if anyone successfully installed Gromacs on a Sun cluster using
> Sun's MPI?

We succeded following this scheme:

#unpack the sources for fftw and gromacs

#in the fftw dir do:

host> export MPICC=mpcc

host> export MPILIBS=-L/opt/SUNWhpc/lib

host> ./configure --enable-float --enable-type-prefix
--prefix=/some/place/where/you/can/write/fftw/ --enable-mpi

#Check output for errors

host> export CFLAGS="-fast -xtarget=ultra3 -xarch=v8plusb"

host> gmake -j 8

host> make install

#fttw-intallation complete if no errors

#cd to the gromacs dir:

host> export CPPFLAGS=-I/path/to/fftw/include

host> export LDFLAGS=-L/path/to/fftw/lib

host> ./configure --prefix=/some/place/where/you/can/write/gmx 

host> make -e

host> make install

#Now the tools are installed as non-mpi programms
#mpi is only needed for mdrun:

host> make distclean

host> export LIBS=-lmpi
host> export CPPFLAGS="-I/opt/SUNWhpc/include -I/path/to/fftw/include"
host> export CFLAGS="-fast -xtarget=ultra3 -xarch=v8plusb"
host> export LDFLAGS="-fast -xtarget=ultra3 -xarch=v8plusb \
                 -L/opt/SUNWhpc/lib -R/opt/SUNWhpc/lib \
                 -L/path/to/fftw/lib -R/path/to/fftw"
host> ./configure --prefix=/some/place/where/you/can/write/gmx \
                 --enable-shared --enable-mpi --program-suffix=_mpi

host> gmake -j 8 mdrun

host> make install-mdrun
The path to the mpi includes and libs may be system specific. Adopt it
if necceary. there were a few more problems about the correct 
installation of the html and template dirs, but at least you should get
all programs working.

I have not yet tested the mpi-installation totally, but I'm planning to
work out an howto as soon as i got data about stablilty and scaling.

Please post, if you succeed.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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