[gmx-users] compiling Gromacs on Sun cluster

[Choon Peng]

Hi Chris,

  Thanks so much for the tip!
Will try the following right now and report if it works.
Anyway, the FFTw had been installed with no problems.
It's just the Gromacs/Sun MPI part.

regards,
choon peng

On Fri, 27 Sep 2002, Christoph Freudenberger wrote:

> Choon Peng wrote:
> > Dear all,
> >
> >   Wonder if anyone successfully installed Gromacs on a Sun cluster using
> > Sun's MPI?
> Yepp.
>
> 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
> --enable-shared
>
> 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.
>
> regards
> --
> Christoph Freudenberger
> Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>