Overview
Quantum ESPRESSO (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.
Downloading and compiling QE
wget https://www.quantum-espresso.org/rdm-download/488/v7-1/2d5cbaa760022a30a83d648217f89560/qe-7.1-ReleasePack.tar.gz
tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
module load intel/2022.1.2
module load compiler/2022.1.0
MPI=impi-2021.6.0
MPI=hpcx-2.12.0
module load $(echo $MPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ impi ]]; then
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ hpcx ]]; then
export OMPI_MPICC=icc
export OMPI_MPICXX=icpc
export OMPI_MPIFC=ifort
export OMPI_MPIF90=ifort
COMP="CC=mpicc CXX=mpicxx FC=mpif90 F90=mpif90"
fi
BASE=$PWD
INSDIR=$BASE/../qe-7.1-$MPI
./configure --enable-parallel --prefix=$INSDIR --enable-openmp \
CFLAGS=" -O3 -xCORE-AVX2 " \
FCFLAGS=" -O3 -xCORE-AVX2 " \
F90FLAGS="-O3 -xCORE-AVX2 " \
$SCA $COMP
make -j 32
make installgi
Running QE
Download QE benchmarks
git clone https://github.com/QEF/benchmarks.git
Practice with one of the small benchmarks called “AUSURF112”
cd benchmarks/AUSURF112 mpirun -np <NPROC> <MPI FLAGS> pw.x -inp ausurf.in
Sample output
mpirun -np 160 -x UCX_NET_DEVICES=mlx5_0:1 -x UCX_LOG_LEVEL=error pw.x -inp ausurf.in
Program PWSCF v.7.1 starts on 12Sep2022 at 20:12:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 160 processors
MPI processes distributed on 4 nodes
166131 MiB available memory on the printing compute node when the environment starts
Reading input from ausurf.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'NONE', ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
...
General routines
calbec : 21.09s CPU 22.57s WALL ( 168 calls)
fft : 1.25s CPU 1.45s WALL ( 296 calls)
ffts : 0.09s CPU 0.12s WALL ( 44 calls)
fftw : 40.23s CPU 40.97s WALL ( 100076 calls)
interpolate : 0.11s CPU 0.15s WALL ( 22 calls)
Parallel routines
PWSCF : 3m27.78s CPU 3m58.71s WALL
This run was terminated on: 20:16:14 12Sep2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
We will look for the final wallclock time (WALL).
Task and submission
Profile the given input ( TBD - Available in oneDrive folder)
Use any of the remote clusters to run an MPI profile (such as IPM profile or any other profiler) over 4 nodes, full PPN to profile the given input.Submit the profile as PDF to the team's folder.
Add to your presentation the 3 main MPI calls that are being used plus the MPI time being used.
Run the QE with the given input on both PSC bridges-2 and FAU Fritz CPU clusters, and submit the results to the teams folder.
Visualize the input on any of the clusters creating a figure or video out of the input file, using any method for the visualization. In case the team has a twitter account, tag the figure/video with the team name or university name and publish on Twitter with the following tags: #ISC23 #ISC23_SCC @QuantumESPRESSO
Bonus task - run QE on the Alex cluster using A100 GPU partition. Use only 4 GPUs for the run. Submit the results to the team's folder.
Submission and Presentation:
- Submit all the build scripts, standard output, logs and run scripts to the team’s folder.
- No need to submit the output data or source codes.
- Prepare slides for the team’s interview based on your work for this application.
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