Quantum Espresso on Jean Zay

Introduction

Quantum Espresso is an open-source software for electronic structure calculations and materials modeling at the nanoscale. It is based on density functional theory, plane waves, and pseudopotentials.

Useful sites

Available versions

VersionModules to load Commentaries
6.4.0 quantum-espresso/6.4-mpi Version without ELPA
6.4.1 quantum-espresso/6.4.1-mpiVersion with ELPA

Submission script on the CPU partition

Hybrid MPI/OpenMP submission

espresso.slurm
#!/bin/bash
#SBATCH --nodes=1               # Number of Nodes
#SBATCH --ntasks-per-node=20    # Number of MPI tasks per node
#SBATCH --cpus-per-task=2       # Number of OpenMP threads
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=espresso     # Job name
#SBATCH --output=%x.o%j         # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j          # Error file
#SBATCH --time=10:00:00         #Expected runtime HH:MM:SS (max 100h)
##
## Please, refer to comments below for
## more information about these 4 last options.
##SBATCH --account=<account>@cpu       # To specify cpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>       # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_cpu-dev      # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_cpu-t4      # Uncomment for job requiring more than 20h (only one node)
 
# Print environment
env
 
# Manage modules
module purge
module load quantum-espresso/6.4.1-mpi
 
# Execute commands
srun pw.x < ausurf.in

Comments:

  • All jobs have resources defined in Slurm per partition and per QoS (Quality of Service) by default. You can modify the limits by specifying another partition and / or QoS as shown in our documentation detailing the partitions and Qos.
  • For multi-project users and those having both CPU and GPU hours, it is necessary to specify the project accounting (hours allocation for the project) for which to count the job's computing hours as indicated in our documentation detailing the project hours management.