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

Quantum Espresso can exploit multiple nodes on Cirrus or can be run on a subset of cores on a node.

Note

You must load the PrgEnv-gnu module before the quantum-espresso module is available to load.

Example: multi-core QE job

For example, the following script will run a QE job using 36 cores on a single node (which may be shared with other users/jobs).

#!/bin/bash
#
# Slurm job options (name, compute nodes, job time)
#SBATCH --job-name=pw_test
#SBATCH --nodes=2
#SBATCH --tasks-per-node=36
#SBATCH --cpus-per-task=1
#SBATCH --time=0:20:0

# 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)
#SBATCH --partition=[partition name]
# Replace [qos name] below with your qos name (e.g. standard,long)
#SBATCH --qos=[qos name]

module load PrgEnv-gnu
module load quantum-espresso

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export SRUN_CPUS_PER_TASK=SBATCH_CPUS_PER_TASK

# Run using input in test_calc.in
srun --hint=nomultithread --distribution=block:block pw.x -i test_cals.in

Example: multi-node QE job

For example, the following script will run a QE job using 2 nodes (576 cores).

#!/bin/bash
#
# Slurm job options (name, compute nodes, job time)
#SBATCH --job-name=pw_test
#SBATCH --nodes=2
#SBATCH --tasks-per-node=288
#SBATCH --cpus-per-task=1
#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)
#SBATCH --partition=[partition name]
# Replace [qos name] below with your qos name (e.g. standard,long)
#SBATCH --qos=[qos name]

module load PrgEnv-gnu
module load quantum-espresso

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export SRUN_CPUS_PER_TASK=SBATCH_CPUS_PER_TASK

# Run using input in test_calc.in
srun --hint=nomultithread --distribution=block:block pw.x -i test_cals.in