[gmx-users] Installing GROMACS 3.3.1 under IBM Power5 systems

[Fiona Reid]

Dear All,

I've recently installed GROMACS 3.3.1 on a cluster of IBM eServer 575
nodes with Power5 processors running AIX 5.3. I noticed that several 
people have experienced problems when installing GROMACS under such 
systems and thought it may be useful to post the flags and
configuration options used to the list for future reference.

When attempting to compile MPI versions of GROMACS 3.3.1 the sizeof(***)
command gave an error under configure. I believe this problem occurs
because GROMACS tries to execute an MPI task on the front-end of the 
system (only backend, i.e. batch MPI jobs are allowed on many systems) 
and so the sizeof(***) comamnd fails with an error. The workaround
is to essentially trick GROMACS into cross-compiling.

FFTW 2.1.5 was used and is available in both 32-bit and 64-bit versions
on our system.

export MPICC="mpcc_r -q64 -qhot"
export CC="xlc_r -q64 -qhot"
export CXX="xlC_r -q64 -qhot"
export F77="xlf_r -q64 -qhot"
export OBJECT_MODE=64
export LDFLAGS="${LDFLAGS} -L/usr/local/packages/fftw/lib"
export CPPFLAGS="${CPPFLAGS} -I/usr/local/packages/fftw/include"
export FFLAGS="-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1"
export CFLAGS="-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1"

# Double precision serial version
make clean
./configure --disable-float --with-fft=fftw2 --prefix=/usr/local/packages/gromacs/g_3.3.1
make
make install

# Double precision MPI version
make clean
./configure  --enable-mpi --disable-float --with-fft=fftw2 --program-suffix="_mpi_d" --prefix=/usr/local/packages/gromacs/g_3.3.1 --host=powerpc-ibm-aix5.3.0.0 --build=powerpc
make mdrun
make install-mdrun

# Single precision serial version
make clean
./configure --enable-float --with-fft=fftw2 --prefix=/usr/local/packages/gromacs/g_3.3.1
make
make install

# Single precision MPI version
make clean
./configure --enable-float --enable-mpi --with-fft=fftw2 --program-suffix="_mpi" --prefix=/usr/local/packages/gromacs/g_3.3.1 --host=powerpc-ibm-aix5.3.0.0 --build=powerpc
make mdrun
make install-mdrun

I hope this is useful.

Best regards

Fiona Reid