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Quantum Espresso

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.

Using QE on ARCHER2

QE is released under a GPL v2 license and is freely available to all ARCHER2 users.

Running parallel QE jobs

For example, the following script will run a QE pw.x job using 4 nodes (128x4 cores).


# Request 4 nodes to run a 512 MPI task job with 128 MPI tasks per node.
# The maximum walltime limit is set to be 20 minutes.

#SBATCH --job-name=qe_test
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

# Replace [budget code] below with your project code (e.g. t01)
#SBATCH --account=[budget code] 
#SBATCH --partition=standard
#SBATCH --qos=standard

# Load the relevant Quantum Espresso module
module load quantum_espresso

# Set number of OpenMP threads to 1 to prevent multithreading by libraries

# Ensure the cpus-per-task option is propagated to srun commands

srun --hint=nomultithread --distribution=block:block pw.x <

Hints and tips

The QE module is set to load up the default QE-provided pseudo-potentials. If you wish to use non-default pseudo-potentials, you will need to change the ESPRESSO_PSEUDO variable to point to the directory you wish. This can be done by adding the following line after the module is loaded

export ESPRESSO_PSEUDO /path/to/pseudo_potentials

Compiling QE

The latest instructions for building QE on ARCHER2 can be found in the GitHub repository of build instructions: