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