[gmx-users] Re: parallel problem (Osmany Guirola Cruz)

[Alan Wilter Sousa da Silva]

Allow me a little contribuition here.

My full recipe for 'cooking' gmx in a cluster is:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Dowload such programmes below and share your folder /usr/local in your 
cluster via NFS, then, for each programme folder do:

#lam-mpi
make distclean
./configure --prefix=/usr/local --with-rpi=sysv
make
make install

#fftw
make distclean
./configure --prefix=/usr/local --enable-mpi --enable-type-prefix
make
make install

make distclean
./configure --prefix=/usr/local --enable-mpi --enable-type-prefix 
--enable-float
make
make install

#gmx
make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local 
--datadir=/usr/local/gromacs --without-x
make
make install

make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local 
--datadir=/usr/local/gromacs --without-x --program-suffix=_d 
--disable-float
make
make install

make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local 
--datadir=/usr/local/gromacs --without-x --program-suffix=_mpi 
--enable-mpi
make mdrun
make install-mdrun

make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local 
--datadir=/usr/local/gromacs --without-x --program-suffix=_d_mpi 
--enable-mpi --disable-float
make mdrun
make install-mdrun
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Setup your lam-mpi config files and voilà!

Cheers
-- 
--------------------------
Alan Wilter Sousa da Silva
--------------------------
B.Sc. - Dep. Física - UFPA
M.Sc. - Dep. Física - PUC/RJ
D.Sc. - IBCCF/UFRJ
Bolsista Pesquisador LAC-INPE
São José dos Campos (SP), Brasil
www.lac.inpe.br/~alan