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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:

  1. Run the benchmark with the given input.

  2. 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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