155. Gromacs with external fftw3 and blas on debian testing

This is based on http://verahill.blogspot.com.au/2012/03/building-gromacs-with-fftw3-and-openmpi.html

Make sure your build environment is set up:
sudo apt-get install build-essential gfortran libopenmpi-dev

---

fftw
sudo mkdir /opt/fftw/
sudo chown ${USER} /opt/fftw
mkdir ~/tmp
cd ~/tmp
wget ftp://ftp.fftw.org/pub/fftw/fftw-3.3.2.tar.gz
tar xvf fftw-3.3.2.tar.gz
cd fftw-3.3.2/

./configure --enable-float --enable-mpi --enable-threads --with-pic --prefix=/opt/fftw/fftw-3.3.2/single

make && make install

make clean

./configure --disable-float --enable-mpi --enable-threads --with-pic --prefix=/opt/fftw/fftw-3.3.2/double

make && make install

---

openblas
sudo mkdir /opt/openblas
sudo chown ${USER} /opt/openblas
cd ~/tmp
wget http://nodeload.github.com/xianyi/OpenBLAS/tarball/v0.1.1
tar xvf v0.1.1
cd xianyi-OpenBLAS-e6e87a2/
wget http://www.netlib.org/lapack/lapack-3.4.1.tgz
make all BINARY=64 CC=/usr/bin/gcc FC=/usr/bin/gfortran USE_THREAD=0 INTERFACE64=1 1> make.log 2>make.err

make PREFIX=/opt/openblas install
cp lib*.*  /opt/openblas/lib

add

export LD_LIBRARY_PATH:$LD_LIBRARY_PATH:/opt/openblas/lib

to your ~/.bashrc

[for later use with nwchem and ecce, add /opt/openblas/lib to /etc/ld.so.conf and do sudo ldconfig]

---

gromacs


sudo mkdir /opt/gromacs
sudo chown ${USER} /opt/gromacs
cd ~/tmp
wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz

tar xvf gromacs-4.5.5.tar.gz

cd gromacs-4.5.5/

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib

single
export LDFLAGS="-L/opt/fftw/fftw-3.3.2/single/lib -L/opt/openblas/lib -lopenblas"
export CPPFLAGS="-I/opt/fftw/fftw-3.3.2/single/include -I/opt/openblas/include"

./configure --disable-mpi --enable-float --with-fft=fftw3 --with-external-blas --with-external-lapack --program-suffix=_sp --prefix=/opt/gromacs/gromacs-4.5.5
make -j3
make install

double
make distclean
export LDFLAGS="-L/opt/fftw/fftw-3.3.2/double/lib -L/opt/openblas/lib -lopenblas" 
export CPPFLAGS="-I/opt/fftw/fftw-3.3.2/double/include -I/opt/openblas/include"

./configure --disable-mpi --disable-float --with-fft=fftw3 --with-external-blas --with-external-lapack --program-suffix=_dp --prefix=/opt/gromacs/gromacs-4.5.5
make -j3
make install

single + mpi
make distclean
export LDFLAGS="-L/opt/fftw/fftw-3.3.2/single/lib -L/opt/openblas/lib -lopenblas"
export CPPFLAGS="-I/opt/fftw/fftw-3.3.2/single/include -I/opt/openblas/include"

./configure --enable-mpi --enable-float --with-fft=fftw3 --with-external-blas --with-external-lapack --program-suffix=_spmpi --prefix=/opt/gromacs/gromacs-4.5.5
make -j3
make install


double + mpi
make distclean
export LDFLAGS="-L/opt/fftw/fftw-3.3.2/double/lib -L/opt/openblas/lib -lopenblas"
export CPPFLAGS="-I/opt/fftw/fftw-3.3.2/double/include -I/opt/openblas/include"

./configure --enable-mpi --disable-float --with-fft=fftw3 --with-external-blas --with-external-lapack --program-suffix=_dpmpi --prefix=/opt/gromacs/gromacs-4.5.5
make -j3
make install

Make sure to put this in your ~/.bashrc

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib
export PATH=$PATH:/opt/gromacs/gromacs-4.5.5/bin

 You now have four versions of each binary -- with and without mpi, with single and with double precision.

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