Month: March 2020

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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 --enable-openmp --enable-shared --with-scalapack=intel --prefix=/usr/local/espresso-6.5.0
% ./setup.sh
% make all -j 16 
% make install

Checking of availabilities of Libraries

% ./configure --prefix=/usr/local/espresso-6.5.0 --enable-parallel --enable-openmp --enable-shared --with-scalapack=intel | tee Configure.out

Checking Configure.Out, there are some missing libraries which you have to fix.

.....
.....

ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
BLAS_LIBS= -lblas
LAPACK_LIBS=-L/usr/local/lib -llapack -lblas
FFT_LIBS=
.....
.....

References:

  1. Project Site (https://github.com/QEF/q-e/releases)
  2. Compiling Quantum Espresso