# Unified European Applications Benchmark Suite, version 1.2
# Unified European Applications Benchmark Suite, version 1.3
The Unified European Application Benchmark Suite (UEABS) is a set of 12 application codes taken from the pre-existing PRACE and DEISA application benchmark suites to form a single suite, with the objective of providing a set of scalable, currently relevant and publically available codes and datasets, of a size which can realistically be run on large systems, and maintained into the future. This work has been undertaken by Task 7.4 "Unified European Applications Benchmark Suite for Tier-0 and Tier-1" in the PRACE Second Implementation Phase (PRACE-2IP) project and will be updated and maintained by subsequent PRACE Implementation Phase projects.
Quantum Espresso in the Unified European Application Benchmark Suite (UEABS)
Dcoument Author: A. Emerson (a.emerson@cineca.it) , Cineca.
Last update: 29th -May-2017
Introduction
Quantum ESPRESSO (usually abbreviated as QE) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Software Requirements
Essential
* Quantum ESPRESSO 6.0. At the time of writing a later version (6.1) is available but the release notes report bug fixes and new functionality, rather than performance enhancements.
* A FORTRAN compiler
Optional
* A parallel linear algebra library such as Scalapack or Intel MKL. If none is available on your system then the installation can use a version supplied with the distribution.
Downloading the software
QE distribution
Many packages are available from the download page but since you need only the main base package for the benchmark suite, the expresso-6.0.tar.gz file will be sufficient. This can be downloaded as:
In the above, it is assumed that an Intel compiler is used for compilation so that the program can be linked with the MKL library. In the UEABS the pw.x program has been selected for the benchmarks so this is the one selected in the make.
Alternatively, you can do a
make all
which will compile all the programs available in the QE package.
A link to the QE executable will appear in the directory bin/ and is called pw.x.
Examples
We now give a run example for one of the PRACE architectures.
Marconi, KNL-partition, Cineca.
The latest version is available as a module within the Marconi KNL environment, which can be loaded with the following commands:
module load env-knl
module load profile/knl
module load autoload qe/6.0_knl
A typical batch job for QE on the KNLs is as follows:
#!/bin/bash
#PBS -l walltime=06:00:00
#PBS -l select=2:mpiprocs=34:ncpus=68
#PBS -A <your account_no>
#PBS -N jobname
module purge
module load profile/knl
module load autoload qe/6.0_knl
cd ${PBS_O_WORKDIR}
export OMP_NUM_THREADS=4
export MKL_NUM_THREADS=${OMP_NUM_THREADS}
mpirun pw.x -npool 4 -input file.in > file.out
This job will run on 2 KNL nodes, with 34 MPI processes per node and 4 OpenMP threads per core. Note that on Marconi the only memory configuration available is cache/quadrant.
