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.
Useful Links
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).
#!/bin/bash
# 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
export OMP_NUM_THREADS=1
# Ensure the cpus-per-task option is propagated to srun commands
export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK
srun --hint=nomultithread --distribution=block:block pw.x < test_calc.in
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: