Quantum Espresso (QE)

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.

Useful Links

• QE User Guides
• QE Tutorials

Using QE on Cirrus

QE is Open Source software and is freely available to all Cirrus users.

Running parallel QE jobs

QE can exploit multiple nodes on Cirrus and will generally be run in exclusive mode over more than one node.

For example, the following script will run a QE pw.x job using 4 nodes (144 cores).

#!/bin/bash
#
# Slurm job options (name, compute nodes, job time)
#SBATCH --job-name=pw_test
#SBATCH --nodes=4
#SBATCH --tasks-per-node=36
#SBATCH --time=0:20:0
# Make sure you are not sharing nodes with other users
#SBATCH --exclusive


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

# Load QE and MPI modules
module load quantum-espresso

# Run using input in test_calc.in
srun pw.x -i test_cals.in