Benchmarking: Quantum Espresso 5.0.2 CPU only

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Requirements

  1. Intel Compilers
  2. Intel MKL
  3. OpenMPI (Compiled with Intel Compilers)
  4. FFTW (Compiled with Intel Compilers)

Download

Traverse to the install directory Download QE 5.0.2 and untar it 

wget http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz
tar zxf espresso-5.0.2.tar.gz

Configure and Build

Load Modules 

module load intel/compilers/13.0.1
module load openmpi/1.6.3-intel-compilers

Configure 

./configure --enable-openmp --enable-parallel BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \
  LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \
  FFT_LIBS="-L/shared/apps/fftw/fftw-3.3.3-intel-compilers/lib -lfftw3f" \
  INCLUDEFFTW="-I/shared/apps/fftw/fftw-3.3.3-intel-compilers/include"  \
  CFLAGS="-O3 -xSSE4.2 -openmp" \
  FFLAGS="-O3 -xSSE4.2 -openmp" \
  FCFLAGS="-O3 -xSSE4.2 -openmp"

Build 

make all

Modulefiles

File: /shared/modulefiles/cpu/QE/5.0.2-CPU-Intel-OpenMPI 

#%Module 1.0
#
prereq  openmpi/1.6.3-intel-compilers
prepend-path  PATH                      /shared/apps/QE/espresso-5.0.2/bin
prepend-path  LD_LIBRARY_PATH           /shared/apps/intel/composerxe/lib/intel64/
prepend-path  LD_LIBRARY_PATH           /shared/apps/intel/mkl/lib/intel64

Run

On compute nodes 

module load openmpi/1.6.3-intel-compilers
module load cpu/QE/5.0.2-CPU-Intel-OpenMPI

mpirun -np 2 pw.x
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