User Tools

Site Tools


acelab:quantum_espresso

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

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.

/var/www/wiki/data/pages/acelab/quantum_espresso.txt · Last modified: 2015/09/02 12:21 by mcawood