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/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-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

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

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 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

Compiling Quantum ESPRESSO-2.4.0 with Intel Parallel Studio 2016 on CentOS 6

Before Compilation,

Step 1: Download Quantum ESPRESSO 5.4.0 from Quantum ESPRESSO Download Site

Step 2: Remember to source the Intel Compilers and indicate MKLROOT in your .bashrc

export MKLROOT=/usr/local/intel_2016/mkl/lib
source /usr/local/intel_2016/bin/compilervars.sh intel64

Compilation QE-5.40

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="-g O3"
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-5.4.0
# ./setup.sh
# make all -j 16
# make install

References:

  1. [Pw_forum] Compilation with intel compiler and MKL
  2. Quantum ESPRESSO: Compiling and Choice of Libraries