===General Info===

Quantum ESPRESSO is a software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. It is based on Density Functional Theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. [[https://en.wikipedia.org/wiki/Quantum_ESPRESSO|source]]

===Useful Links===

Quantum ESPRESSO user's guide: [[http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf]] \\
QE-GPU Home page: [[http://qe-forge.org/gf/project/q-e-gpu/]] \\
QE-GPU Git page: [[https://github.com/fspiga/QE-GPU]] 

===Installation Guide=== 

Setup:

  cd ~
  mkdir QUANTUM
  cd QUANTUM

  vim bashrc

add:

  source /data/opt/intel/bin/compilervars.sh intel64
  source /data/opt/intel/mkl/bin/mklvars.sh intel64
  export PATH=/opt/openmpi-1.8.7-ics2015/bin:$PATH
  export LD_LIBRARY_PATH=/opt/openmpi-1.8.7-ics2015/lib:$LD_LIBRARY_PATH
  export PATH=/home/$USER/QUANTUM/espresso-5.2.0/bin:$PATH
  export OMP_NUM_THREADS=1

  source bashrc

  wget http://www.qe-forge.org/gf/download/frsrelease/195/806/espresso-5.2.0.tar.gz
  tar -xf espresso-5.2.0.tar.gz
  cd espresso-5.2.0
  ./configure
  make -j10 pw

===Benchmark===

  cd ~/QUANTUM
  mkdir tests
  
Download this test case: [[http://wiki.chpc.ac.za/_media/acelab:cppw-bench-med.tar.gz|cppw-bench-med.tar.gz]]

  tar -xf Cppw-bench-med.tar.gz
  cd cppw-bench-med

Run the benchmark with: 

  mpirun -n <N> pw.x -i ausurf.in


A Dell C4130 with 24 Haswell cores completed this problem in 40m40s.