Installing MPB on High Performance Computing Clusters

MPB Main Page: http://ab-initio.mit.edu/wiki/index.php/MIT_Photonic_Bands

In /usr/local/lib & /usr/local/include, check if you have the libraries and header files, respectively, for

• BLAS (libblas.a)
• LAPACK (liblapack.a)

Installing libctl

Reference: http://ab-initio.mit.edu/wiki/index.php/Libctl

Install FFTW

Reference: http://www.fftw.org/fftw3_doc/Installation-and-Customization.html

Important: you will also need to install the MPI FFTW libraries (this just means including --enable-mpi in the FFTW configure flags)

On SGI (Silicon Graphics) machine

export LDFLAGS="-L$HOME/scratch/fftw-3.3.4/lib -L/apps/HDF5/1.8.14/share/lib -L//apps/MPB/LIBCTL/3.2.2/lib"

export CPPFLAGS="-I$HOME/scratch/fftw-3.3.4/include -I/apps/HDF5/1.8.14/include -I/apps/MPB/LIBCTL/3.2.2/include"

export WM_CFLAGS="$WM_CFLAGS -DMPI_NO_CPPBIND -DSGIMPI"

gcc -lmpi

./configure --prefix=$HOME/scratch/mpb/ --with-mpi - --with-libctl=$HOME/scratch/libctl/libctl-3.2.2/share/libctl

On Fujitsu machine

export LDFLAGS="-L/apps/FFTW/3.3.4-gcc-4.8.2/lib -L"
export CPPFLAGS="-I/apps/FFTW/3.3.4-gcc-4.8.2/include -I"