Quantum ESPRESSO for ISC23 SCC (Onsite)
- David Jaekyu Cho
- Ophir Maor
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.gitPractice 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.inSample output
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.