octopus.md

Compile octopus with scalapack

export CFLAGS="-O3 -march=native"
export FCFLAGS="-O3 -ffree-line-length-none"
export CC=/home/thomas/repos/openmpi-3.1.6/install/bin/mpicc
export CXX=/home/thomas/repos/openmpi-3.1.6/install/bin/mpicxx
export FC=/home/thomas/repos/openmpi-3.1.6/install/bin/mpif90

./configure
--prefix=/home/thomas/repos/octopus-10.0/install_scala
--with-gsl-prefix=/home/thomas/repos/gsl-1.16/install
--with-libxc-prefix=/home/thomas/repos/libxc-4.2.3/install_gcc8/
--enable-mpi
--with-netcdf-prefix=/home/thomas/repos/netcdf-c-4.6.3/install_gcc8
--with-fftw-prefix=/home/thomas/repos/fftw-3.3.8/install_gcc8
--with-scalapack=/home/thomas/repos/scalapack-2.1.0/libscalapack.a
--with-blacs=/home/thomas/repos/scalapack-2.1.0/libscalapack.a
--with-pblas=/home/thomas/repos/scalapack-2.1.0/libscalapack.a

on ara

export CFLAGS="-O3 -march=native"
export FCFLAGS="-O3 -ffree-line-length-none"
export CC=mpicc
export CXX=mpicxx
export FC=mpif90
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/beegfs/xe86lir/tools/netcdf-c-4.6.3/install/lib:/beegfs/xe86lir/tools/libyaml-0.2.4/install/lib
export LIBS_LIBYAML="-L/beegfs/xe86lir/tools/libyaml-0.2.4/install/lib -lyaml"

./configure
--prefix=/beegfs/xe86lir/tools/octopus-10.0/install
--with-gsl-prefix=/beegfs/xe86lir/tools/gsl-1.16/install
--with-libxc-prefix=/beegfs/xe86lir/tools/libxc-4.2.3/install/
--enable-mpi
--with-netcdf-prefix=/beegfs/xe86lir/tools/netcdf-c-4.6.3/install
--with-fftw-prefix=/beegfs/xe86lir/tools/fftw-3.3.8/install
--with-scalapack=/beegfs/xe86lir/tools/scalapack-2.1.0/libscalapack.a
--with-blacs=/beegfs/xe86lir/tools/scalapack-2.1.0/libscalapack.a
--with-pblas=/beegfs/xe86lir/tools/scalapack-2.1.0/libscalapack.a