Quantum ESPRESSO for ISC23 SCC (Onsite)

Owned by David Jaekyu Cho
Last updated: May 16, 2023 by Ophir Maor
4 min read

 

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.