Quantum ESPRESSO¶

What is Quantum ESPRESSO?¶

Quantum ESPRESSO 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.

GPU Acceleration Available

Quantum ESPRESSO supports GPU acceleration on H200 GPUs.

Separate modules are available for CPU and GPU versions.

Base Environment

Quantum ESPRESSO is provided via the environment modules system.

Loading Quantum ESPRESSO¶

CPU Version¶

Load CPU module

module load qe/7.5-cpu

GPU Version¶

Load GPU module

module load nvhpc/24.11
module load qe/7.5-gpu

Best Practice

Always verify the loaded modules:

module list

Example: SCF Calculation (pw.x)¶

si.scf.in

Silicon SCF calculation

&CONTROL
    calculation = 'scf'
    prefix = 'silicon'
    pseudo_dir = './'
    outdir = './tmp'
/
&SYSTEM
    ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1,
    ecutwfc = 30.0
/
&ELECTRONS
/
ATOMIC_SPECIES
    Si  28.086  Si.UPF
ATOMIC_POSITIONS (alat)
    Si 0.00 0.00 0.00
    Si 0.25 0.25 0.25
K_POINTS (automatic)
    2 2 2 1 1 1

Pseudopotential Required

Download Si.UPF pseudopotential from the Quantum ESPRESSO pseudopotential library or copy from the installation:

cp /mnt/netapp_home/apps/quantum-espresso/qe-7.5/pseudo/Si_r.upf ./Si.UPF

CPU Job Script¶

qe_cpu.sh

CPU pw.x job

#!/bin/bash
#SBATCH --job-name=QE_CPU
#SBATCH --partition=CPU
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --output=qe_cpu_%j.out

module load qe/7.5-cpu

srun pw.x -input si.scf.in

Submit job

sbatch qe_cpu.sh

GPU Job Script¶

qe_gpu.sh

GPU pw.x job

#!/bin/bash
#SBATCH --job-name=QE_GPU
#SBATCH --partition=GPU
#SBATCH --gres=gpu:1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --output=qe_gpu_%j.out

module load nvhpc/24.11
module load qe/7.5-gpu

srun pw.x -input si.scf.in

Submit job

sbatch qe_gpu.sh

Checking Job Completion¶

Successful termination

grep "JOB DONE" qe_cpu_*.out

Expected output:

JOB DONE.

Example: Phonon Calculation (ph.x)¶

si.phon.in

Silicon phonon at Gamma point

phonons of Si at Gamma
&inputph
    tr2_ph = 1.0d-12
    prefix = 'silicon'
    fildyn = 'si.dyn'
    outdir = './tmp'
/
0.0 0.0 0.0

CPU Phonon Job¶

qe_ph_cpu.sh

CPU phonon job

#!/bin/bash
#SBATCH --job-name=QE_ph_CPU
#SBATCH --partition=CPU
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --output=qe_ph_cpu_%j.out

module load qe/7.5-cpu

srun pw.x -input si.scf.in
srun ph.x -input si.phon.in

GPU Phonon Job¶

qe_ph_gpu.sh

GPU phonon job

#!/bin/bash
#SBATCH --job-name=QE_ph_GPU
#SBATCH --partition=GPU
#SBATCH --gres=gpu:1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --output=qe_ph_gpu_%j.out

module load nvhpc/24.11
module load qe/7.5-gpu

srun pw.x -input si.scf.in
srun ph.x -input si.phon.in

Output Files¶

File	Description
`*.out`	Main output with calculation results
`./tmp/<prefix>.save/`	Wavefunction and charge density data
`*.dyn`	Dynamical matrix (from ph.x)

Multi-GPU Execution¶

4 GPU example

#!/bin/bash
#SBATCH --job-name=QE_multi_GPU
#SBATCH --partition=GPU
#SBATCH --gres=gpu:4
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=16
#SBATCH --output=qe_multi_gpu_%j.out

module load nvhpc/24.11
module load qe/7.5-gpu

srun pw.x -input si.scf.in

GPU Mapping

Quantum ESPRESSO uses 1 MPI process per GPU. For 4 GPUs, use --ntasks=4 and --gres=gpu:4.

Common Quantum ESPRESSO Executables¶

Executable	Description
`pw.x`	Plane-wave self-consistent field calculations
`ph.x`	Phonon calculations
`pp.x`	Post-processing (charge density, band structure)
`dos.x`	Density of states
`bands.x`	Band structure post-processing
`cp.x`	Car-Parrinello molecular dynamics

More Information¶

Documentation

Official Quantum ESPRESSO documentation:

https://www.quantum-espresso.org/documentation/