build-octopus-par.sh
d152c8a3f782master

build-octopus-par.sh
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			#!/bin/bash

			# Build octopus (www.tddft.org) for sequential only (no OMP, no MPI) package

			if [ $SHELL == "/bin/tcsh" ]; then
			source /etc/profile.d/modules.sh
			source /etc/profile.d/slmodules.sh
			fi
			module purge
			module load intel intel-mpi intel-mkl fftw gsl

			# prefix location
			mkdir install
			INSTALL=$(pwd)/install

			# build libxc first
			#wget 'http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-3.0.0.tar.gz' -O libxc-3.0.0.tar.gz
			wget 'http://www.tddft.org/programs/libxc/down.php?file=3.0.0/libxc-3.0.0.tar.gz' -O libxc-3.0.0.tar.gz
			tar xvfz libxc-3.0.0.tar.gz

			cd libxc-3.0.0
			./configure --prefix=$INSTALL CC=icc CFLAGS="-O2 -ip -ftz" FC=ifort FCFLAGS="-O2 -ip -ftz"
			if [ $? -eq 0 ]; then
			make -j4
			if [ $? -eq 0 ]; then
			make install
			fi
			fi
			cd ..



			# build octopus
			#wget 'http://www.tddft.org/programs/octopus/down.php?file=7.1/octopus-7.1.tar.gz' -O octopus-7.1.tar.gz
			wget 'http://octopus-code.org/down.php?file=7.1/octopus-7.1.tar.gz' -O octopus-7.1.tar.gz
			tar xzvf octopus-7.1.tar.gz

			cd octopus-7.1
			./configure --prefix=$INSTALL \
			--enable-openmp --enable-mpi \
			--with-libxc-prefix=$INSTALL \
			--with-gsl-prefix=${GSL_ROOT} \
			--disable-zdotc-test \
			--with-blas="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lm" \
			--with-fftw-prefix=${FFTW_ROOT} \
			CC=mpiicc CFLAGS="-O2 -ip -ftz -openmp" \
			FC=mpiifort FCFLAGS="-O2 -ip -ftz -openmp"
			if [ $? -eq 0 ]; then
			make -j4
			if [ $? -eq 0 ]; then
			make install
			# make check
			fi
			fi