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.
Presentation
Here is the Introduction presentation video and slides:
Downloading and compiling QE
You have to register at https://www.quantum-espresso.org/download-page to download Quantum ESPRESSO v7.1.
Sample build script:
tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
module load intel/2022.3.1 compiler mkl
module load git/2.35.2 m4/1.4.19
MPI=impi-2021.7.0
MPI=hpcx-2.14.0
module load $(echo $MdPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ ^impi ]]; then
export I_MPI_CC=icc
export I_MPI_CXX=icpc
export I_MPI_FC=ifort
export I_MPI_F90=ifort
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ ^openmpi ]]; then
export OMPI_MPICC=icc
export OMPI_MPICXX=icpc
export OMPI_MPIFC=ifort
export OMPI_MPIF90=ifort
COMP="CC=mpicc CXX=mpicxx FC=mpif90 F90=mpif90"
fi
./configure --enable-parallel --prefix=$PWD/../qe-7.1-$MPI \
--enable-openmp \
$SCA $COMP
make -j 32 cp pw
make install
Running PWscf (Example)
Download QE benchmarks
git clone https://github.com/QEF/benchmarks.git
Practice with one of the small benchmarks called “AUSURF112” (not part of the online task, just to practice)
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
Use QE 7.1 for the benchmark:
Use the following input:
Run the benchmark with the given input.
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.
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