[gmx-users] Compiling Gromacs 4.0.7 on AIX 5.3

[chris.neale at utoronto.ca]

This worked for me on AIX 5.3 for gromacs 4.0.4, I didn't try to  
compile any gromacs versions after that because we found that gromacs  
runs much better on Xeons and Opterons than it runs on power6's  
running AIX 5.3

If you have a problem specific to 4.0.7 (i.e. you can compile 4.0.4  
alright on AIX 5.3), then I'm sorry but I can not help you there.

Note: be sure to modify the /scratch/cneale lines to match your system.

Note: the -O5 flag makes this compilation take about 20h. You should  
probably try without it first (~30 minute - 1h compilation), but it  
does giev a few extra percent speed.

Chris.

##serial compilation

export  
PATH=/usr/lpp/ppe.hpct/bin:/usr/vacpp/bin:.:/usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java14/jre/bin:/usr/java14/bin:/usr/lpp/LoadL/full/bin:/usr/local/bin
export F77=xlf_r
export CC=xlc_r
export CXX=xlc++_r
export FFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export CFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export CXXFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export FFTW_LOCATION=/scratch/cneale/exe/fftw-3.1.2_aix/exec
export GROMACS_LOCATION=/scratch/cneale/exe/gromacs-4.0.4_aix/exec
export CPPFLAGS=-I$FFTW_LOCATION/include
export LDFLAGS=-L$FFTW_LOCATION/lib
cd /scratch/cneale/exe/gromacs-4.0.4_aix
mkdir exec
./configure --prefix=$GROMACS_LOCATION --without-motif-includes
--without-motif-libraries --without-x --without-xml >output.configure
2>&1
make  >output.make 2>&1
make install  >output.make_install 2>&1
make distclean

#####################################

##parallel compilation

export F77=xlf_r
export CC=xlc_r
export CXX=xlc++_r
export FFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export CFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export CXXFLAGS="-O5 -qarch=pwr6 -qtune=pwr6"
export FFTW_LOCATION=/scratch/cneale/exe/fftw-3.1.2_aix/exec
export GROMACS_LOCATION=/scratch/cneale/exe/gromacs-4.0.4_aix/exec
export CPPFLAGS=-I$FFTW_LOCATION/include
export LDFLAGS=-L$FFTW_LOCATION/lib
cd /scratch/cneale/exe/gromacs-4.0.4_aix
echo "cn-r0-10" > ~/.rhosts
echo localhost > ~/host.list
for((i=2;i<=16;i++)); do
   echo localhost >> ~/host.list
done
export MP_HOSTFILE=~/host.list
./configure --prefix=$GROMACS_LOCATION --without-motif-includes
--without-motif-libraries --without-x --without-xml --enable-mpi
--disable-nice --program-suffix="_mpi" CC=mpcc_r F77=mpxlf_r >
output.configure_mpi 2>&1
make mdrun > output.make_mpi 2>&1
make install-mdrun > output.make_install_mpi 2>&1
make distclean