Getting Started with Quantum ESPRESSO for ISC23 SCC

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

You have to register at https://www.quantum-espresso.org/download-page to download Quantum ESPRESSO v7.1.

Sample build script for Fritz:

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:

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 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

Use QE 7.1 for the benchamarks:

https://gitlab.com/QEF/q-e/-/tree/qe-7.1

Use the following 2 inputs:

Profile the given input (click here), the input will be available by Jan 2023
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 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.
Bonus task - run QE 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.
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.