Benchmarking: Quantum Espresso 5.0.2 CPU only

From Define Wiki
Revision as of 07:55, 27 February 2013 by Roshan (talk | contribs)
Jump to navigation Jump to search

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

Run

Retrieved from "http://wiki.define-technology.com/mediawiki-1.35.0/index.php?title=Benchmarking:_Quantum_Espresso_5.0.2_CPU_only&oldid=2036"