Compiling Quantum ESPRESSO-6.7.0 with BEEF and Intel MPI 2018 on CentOS 7

Step 1: Download Quantum ESPRESSO 6.5.0 from Quantum ESPRESSO v. 6.7

% tar -zxvf q-e-qe-6.7.0.tar.gz

Step 2: Remember to source the Intel Compilers and indicate MKLROOT in your .bashrc

export MKLROOT=/usr/local/intel_2018/mkl/lib
source /usr/local/intel/2018u3/parallel_studio_xe_2018/bin/psxevars.sh intel64
source /usr/local/intel/2018u3/compilers_and_libraries/linux/bin/compilervars.sh intel64
source /usr/local/intel/2018u3/impi/2018.3.222/bin64/mpivars.sh intel64

Step 3a: Install libbeef

  1. Installing libbeef with Intel Compilers

Step 3b: 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=$FCFLAGS
export AR=xiar
#export LDFLAGS="-L/usr/local/intel/2018u3/mkl/lib/intel64"
#export CPPLAGS="-I/usr/local/intel/2018u3/mkl/include/fftw"
export BEEF_LIBS="-L/usr/local/libbeef-0.1.3/src -lbeef"
export BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
export LAPACK_LIBS="-lmkl_blacs_intelmpi_lp64"
export SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
#export FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64"
./configure --enable-parallel --enable-openmp --enable-shared --with-libbeef=yes --with-scalapack=intel --prefix=/usr/local/espresso-6.7.0 | tee Configure.out
% ./setup.sh
% make all
% make install

(I prefer make all without the “make all -j 16” so I can see all the errors and trapped seriously)

If successful, you will see in your bin folder