I was stupid. It seems that I need to add export LIBMPI="-lmpi -lmpi_f77" then it works.
So now it works by doing
export MKLROOT=/opt/software/intel/composer_xe_2013.5.192/mkl/
export BLASOPT="-Wl,--start-group \
$MKLROOT/lib/intel64/libmkl_intel_ilp64.a \
$MKLROOT/lib/intel64/libmkl_core.a \
$MKLROOT/lib/intel64/libmkl_sequential.a \
-Wl,--end-group -lpthread -lm"
export BLAS_SIZE=8
cd $NWCHEM_TOP/src/tools
rm -rf build install
make FC=ifort
cd ..
make FC=ifort link
|