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/libto 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
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 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=$LD_LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/libYou now have four versions of each binary -- with and without mpi, with single and with double precision.
export PATH=$PATH:/opt/gromacs/gromacs-4.5.5/bin
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