Quantum ESPRESSO

Overview

Quantum ESPRESSO is a plane-wave electronic structure code and associated post-processing tools. Among its capabilities are density functional theory (DFT) calculations and molecular dynamics simulations.

Note

The current implementation of Quantum ESPRESSO is the GPU-enabled version which utilizes the SIRIUS library for efficient GPU computations. This version is not the same as the standard CPU-only version of Quantum ESPRESSO, and is missing some functionality, but has much better plane-wave DFT performance.

Package Details

Application or Library

Version

Short Description

Quantum ESPRESSO-SIRIUS

1.0.2

Electronic structure calculations and utilities

SIRIUS

7.10.0

Plane-wave DFT library

ROCm

7.0.2

AMD GPU runtime

Cray MPICH

9.1.0

MPI implementation for parallel execution

Usage

To use Quantum ESPRESSO, load the required modules:

module load gcc-native/14.2
module load cray-mpich/9.1.0
module load rocm/7.0.2
module load q-e-sirius/1.0.2

Beginner’s Guide

For new users of Quantum ESPRESSO, an illustration of the workflow for a plane-wave DFT calculation is provided below. Let us use the silicon crystal primitive cell as an example.

0. Prepare a working directory.

Before running a calculation, we need a working directory with the necessary input files and pseudopotentials. Your project directory is a good place to start. For example, if your project directory is /lustre/orion/<project id>, you might create a working directory named qe-silicon-example in the scratch space like:

mkdir -p /lustre/orion/<project id>/scratch/qe-silicon-example
cd /lustre/orion/<project id>/scratch/qe-silicon-example

1. Prepare the input file (input.in).

Now, we need an input file which describes the system and the calculation parameters. A simple input file for a silicon primitive cell might look like this:

&control                                    ! calculation parameters and settings
    calculation = 'scf'                     ! request a self-consistent field energy calculation
    prefix = 'silicon'                      ! a name for the calculation, used for output files
    outdir = './tmp'                        ! directory for temporary files
    pseudo_dir = '.'                        ! directory where pseudopotential files are located
/
&system                                     ! chemical system parameters
    ibrav = 2                               ! Bravais lattice index for face-centered cubic lattice: only one lattice parameter is needed
    celldm(1) = 10.26                       ! The lattice parameter A in atomic units (1 Bohr = 0.529177 Angstroms)
    nat = 2                                 ! Number of atoms in the unit cell
    ntyp = 1                                ! Number of types of atoms
    ecutwfc = 30.0                          ! Plane-wave cutoff energy in Ry
/
&electrons
    conv_thr = 1.0d-8                       ! Convergence threshold for self-consistency
/
ATOMIC_SPECIES
    Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF ! Element, atomic mass, and pseudopotential file
ATOMIC_POSITIONS crystal                    ! Defining positions in crystal coordinates
    Si 0.00 0.00 0.00
    Si 0.25 0.25 0.25
K_POINTS automatic                          ! k-point grid for Brillouin zone sampling
    4 4 4 1 1 1                             ! 4x4x4 grid with no shift

Note that the ! symbol followed by text indicates a comment.

2. Prepare the pseudopotentials.

A plane-wave DFT calculation requires pseudopotential (PP) files for each type of atom in the system. Download the PP file and place it in the working directory (as specified by pseudo_dir '.' in the input file). Alternatively, you can collect your PP files in a central directory and point to it with the pseudo_dir variable.

3. Prepare the job submission script.

To submit the calculation to the queue, we need a job submission script, like:

!!/bin/bash
!SBATCH -A <project id>
!SBATCH -J Si2-scf
!SBATCH -N 1
!SBATCH -p batch
!SBATCH -o %x-%j.out
!SBATCH -t 10:00

module load gcc-native/14.2
module load cray-mpich/9.1.0
module load rocm/7.0.2
module load cray-hdf5-parallel/1.14.3.9
module load q-e-sirius/1.0.2

srun -N 1 -n 1 -c 1 --gpus-per-task=1 --gpu-bind=closest pw.x -in input.in > output.log

Here, we request 1 node, with 1 MPI rank, 1 CPU core, and 1 GPU for 10 minutes. This example calculation only takes about one minute, so the requested time is sufficient. Adjust the resource requests and walltime as needed for larger systems.

4. Submit the job to the queue with sbatch.

Now we are ready to submit the job. Use the sbatch command to submit the job script to the queue:

sbatch <submit script>

Once in the queue, you can check the job status with squeue -u <username>. Once the job starts running, the output will be written to the file output.log as specified in the submit script.

Congratulations! You have successfully run a plane-wave DFT calculation with Quantum ESPRESSO on Frontier. You can now analyze the output file and explore the results.