Benchmarking: Quantum Espresso 5.0.2 CPU only

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Revision as of 08:07, 27 February 2013 by Roshan (talk | contribs) (→‎Modulefiles)
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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

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