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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

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tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1

module load mkl/2022.1.0
module load git/2.35.2 m4/1.4.19

MPI=intelmpi-2021.7.0
MPI=openmpi-4.1.2-intel2021.4.0
if [[ "$MPI" =~ ^intel ]]; then
        module load intel/2022.1.0
        export I_MPI_CC=icc
        export I_MPI_CXX=icpc
        export I_MPI_FC=ifort
        export I_MPI_F90=ifort
        COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
        SCA="--with-scalapack=intel"
elif [[ "$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
module load $(echo $MPI | sed -e "s/\-/\//")

./configure --enable-parallel --prefix=$PWD/../qe-7.1-$MPI \
        --enable-openmp \
        $SCA $COMP

make -j 32 cp pw 
make install 

Sample build script for PSC:

Download HPC-X from ISC23 SCC Getting Started with Bridges-2 Cluster.

tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1

source /jet/packages/intel/oneapi/compiler/2022.1.0/env/vars.sh
source /jet/packages/intel/oneapi/mkl/2022.1.0/env/vars.sh

MPI=intelmpi
MPI=hpcx

if [[ "$MPI" =~ ^intel ]]; then
        source /jet/packages/intel/oneapi/mpi/2021.6.0/env/vars.sh
        COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
        SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ ^hpcx ]]; then
        module use $HOME/hpcx-2.13.1/modulefiles
        module load hpcx
        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

which mpicc

BASE=$PWD
INSDIR=$BASE/../qe-7.1-$MPI

./configure --enable-parallel --prefix=$INSDIR \
        --enable-openmp \
        CFLAGS="  -O3 " \
        FCFLAGS=" -O3 " \
        F90FLAGS="-O3 " \
        $SCA $COMP

make -j 32 cp pw 2>&1 | tee $BASE/build-${MPI}.log
make install | tee -a $BASE/build-${MPI}.log

Running

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PWscf

Download QE benchmarks

git clone https://github.com/QEF/benchmarks.git

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We will look for the final wallclock time (WALL).

Task and submission

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1. Profile the given input (click here), the input will be available by Jan 20232 given inputs
   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.
     

2. Run the QE CP with the given inputs on both PSC bridges-2 and FAU Fritz CPU clusters, for four node runs.

   1. Submit the results to the team's folder, 4 node run only (4 results, 2 per cluster).

   2. Select one cluster and experiment with 1,2,4 node runs. Add to your presentation a scalability graph based on your results and any conclusions you came up with. No need to submit those results, just show your work on your presentation for the interview.
      

3. Bonus task - run QE CP on the PSC cluster using V100 GPUs. Use only 4 GPUs on a single node for the run. Submit the results to the team's folder.
   

4. 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.