Installing libbeef with Intel Compilers

What is libbeef?
Library for Bayesian error estimation functionals for use in density functional theory codes 

Step 1: Download the libbeef at https://github.com/vossjo/libbeef

Step 2: Compile the libbeef

# ./configure --prefix=/usr/local/libbeef-1.0.3 CC=icc
# make && make install

Compiling Quantum ESPRESSO-6.5.0 with Intel MPI 2018 on CentOS 7

Step 1: Download Quantum ESPRESSO 6.5.0 from Quantum ESPRESSO Download Site or git-clone QE

$ git clone https://gitlab.com/QEF/q-e.git

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 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=$FCFLAGS
export AR=xiar
export BLAS_LIBS=""
export LAPACK_LIBS="-lmkl_blacs_intelmpi_lp64"
export SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
export FFT_LIBS="-L$MKLROOT/intel64"
# ./configure  --enable-parallel --prefix=/usr/local/espresso-6.5.0
# ./setup.sh
# make all -j 16 
# make install

 

Compiling Quantum ESPRESSO-2.4.0 with Intel Parallel Studio 2016 on CentOS 6

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:

  1. [Pw_forum] Compilation with intel compiler and MKL
  2. Quantum ESPRESSO: Compiling and Choice of Libraries