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Quantum-espresso

Installed versions

Resource Version
Dardel/cpe23.12 7.3
Dardel/cpe23.03 7.2, 7.3

General information

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. For more information see https://www.quantum-espresso.org.

How to use

General considerations

  • You should always use the option disk_io=low. With this option the wave functions are only written at the end of the job rather than after every intermediate step. This will substantially reduce the load on the disk systems and make your job run faster.
  • Also it is NOT allowed to run the phonon part of Quantum ESPRESSO (i.e. ph.x) on Dardel. This is because the phonon part does not seem to have the equivalent of disk_io=low and therefore creates more IO than the shared Lustre file system can handle.

Running Quantum ESPRESSO

To use this module do 

ml PDC/<version>
ml quantum-espresso/7.3.0-cpeGNU-23.12
Here is an example of a job script requesting 128 MPI processes per node: 
#!/bin/bash

#SBATCH -J myjob
#SBATCH -A snicYYYY-X-XX
#SBATCH -p main
#SBATCH -t 01:00:00

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128

ml PDC/<version>
ml quantum-espresso/7.3.0-cpeGNU-23.12

export OMP_NUM_THREADS=1

srun pw.x -in myjob.in > myjob.out
Since OpenMP is supported by this module, you can also submit a job requesting 64 MPI processes per node and 2 OpenMP threads per MPI process, using the job script below. Please note that in this case you need to specify --cpus-per-task, OMP_NUM_THREADS, and OMP_PLACES, and that the value of --cpus-per-task is equal to 2x OMP_NUM_THREADS, because AMD's simultaneous multithreading (SMT) is enabled. 
#!/bin/bash

#SBATCH -J myjob
#SBATCH -A snicYYYY-X-XX
#SBATCH -p main
#SBATCH -t 01:00:00

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --cpus-per-task=4

ml PDC/<version>
ml quantum-espresso/7.3.0-cpeGNU-23.12

export OMP_NUM_THREADS=2
export OMP_PLACES=cores

srun pw.x -in myjob.in > myjob.out