Before Compilation,
Step 1: Download Quantum ESPRESSO 5.4.0 from Quantum ESPRESSO Download Site
Step 2: Remember to source the Intel Compilers and indicate MKLROOT in your .bashrc
export MKLROOT=/usr/local/intel_2016/mkl/lib source /usr/local/intel_2016/bin/compilervars.sh intel64
Compilation QE-5.40
Step 3: Make a file call setup.sh and copy the contents inside.
export F90=mpiifort export F77=mpiifort export MPIF90=mpiifort export CC=mpiicc export CPP="icc -E" export CFLAGS="-g O3" export AR=xiar export BLAS_LIBS="" export LAPACK_LIBS="-lmkl_blacs_intelmpi_lp64" export SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" export FFT_LIBS="-L$MKLROOT/intel64" ./configure --enable-parallel --prefix=/usr/local/espresso-5.4.0
# ./setup.sh
# make all -j 16 # make install
References:
