build ProteinDF on intel/openmpi

build_pdf_intel_openmpi.sh

#!/bin/bash

export LANG=C
MY_PREFIX=${HOME}/local/intel/ProteinDF.openmpi
echo "MY_PREFIX=${MY_PREFIX}"

export F77=ifort
export FC=ifort
export CC=icc
export CXX=icpc
export CFLAGS=" \
 -Wall -O3 \
 -fopenmp \
 -DMPICH_IGNORE_CXX_SEEK \
 "
export CXXFLAGS="${CFLAGS} -std=c++11"
export CXXFLAGS=${CFLAGS}
export MPICXX=${HOME}/local/intel/openmpi/bin/mpicxx

export BLAS_LIBS="-mkl"
export LAPACK_LIBS="-mkl"
export SCALAPACK_LIBS="${HOME}/local/intel/openmpi/lib/libscalapack.a"
export LIBS="-lm"

CONFIGURE_OPT=" \
 --disable-shared \
 --enable-static \
 --enable-parallel \
 --with-blas \
 --with-lapack \
 --with-scalapack "

rm -rf autom4te.cache
./bootstrap.sh

./configure --prefix=${MY_PREFIX} ${CONFIGURE_OPT} 2>&1 | tee out.configure

make -j 3 2>&1 | tee out.make
make install 2>&1 | tee out.make_install