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. 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: 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.
