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
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