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

 

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