Quantum ESPRESSO

by

Compiling Quantum ESPRESSO-7.2 with Intel-2023.1 on Rocky Linux 8

Step 1: Download the package from Quantum ESPRESSO. You have to register and login before you can download.

# tar -zxvf qe-7.2.tar.gz

Step 2: Source Intel Environment

$ source /usr/local/intel/2023.1/setvars.sh
:: initializing oneAPI environment ...
   -bash: BASH_VERSION = 4.4.20(1)-release
   args: Using "$@" for setvars.sh arguments:
:: advisor -- latest
:: ccl -- latest
:: clck -- latest
:: compiler -- latest
:: dal -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: dnnl -- latest
:: dpcpp-ct -- latest
:: dpl -- latest
:: inspector -- latest
:: intelpython -- latest
:: ipp -- latest
:: ippcp -- latest
:: ipp -- latest
:: itac -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: vtune -- latest
:: oneAPI environment initialized ::

Step 3: Remember to Prepare the Intel Optimised BLAS95, LAPACK95 and FFTW. Do take a look at

Step 4: Compile the QE

Once you have loaded the Intel Configuration costly, QE will detect and configure. Compilation is very simple. 

# ./configure --prefix=/usr/local/qe-2.7 ----with-scalapack=intel --enable-shared --enable-openmp | tee Configure.out
# make all
# make install

Step 5: Optional (If you wish to reconfigure again, do a clean up)

Do a clean up by using the command 

# make veryclean
by

Compiling Quantum ESPRESSO-6.7.0 with BEEF and Intel MPI 2018 on CentOS 7

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

source /usr/local/intel/2018u3/mkl/bin/mklvars.sh intel64
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

  1. Installing libbeef with Intel Compilers

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/lib -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-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