Quantum Espresso

1 Overview | 2 Using | 2.1 Multicore | 2.2 Beartooth | 2.3 Teton

Overview

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.

Using

Use the module name quantum-espresso to discover versions available and to load the application.

Depending on how you are setting up your simulations, and if using pseudo .UPF files you will might need to set the ESPRESSO_PSEUDO environment variable to point to where to find these files

export ESPRESSO_PSEUDO=<path to pseudo files>

Multicore

The various quantum-espresso commands can run across multiple cores and nodes with the appropriate resources requested. Due to the installation process, every command will need to be run with srun, and where appropriate OMP_NUM_THREADS will need to be set to the number of cores allocated per task.

Beartooth

Version	Comments

Version

Comments

7.1

Built using openmpi/4.1.4 with openmp enabled.

[]$ salloc -A <project> -t 1:00:00 --nodes=2 --ntasks-per-node=3 --cpus-per-task=4
[@m002]$ cd test
[@m002]$ export OMP_NUM_THREADS=4
[@m002]$ srun ...
# Looking at output, you will see:
     Program PWSCF v.7.1 starts on 17Nov2022 at 10:45: 1
     ...
     Parallel version (MPI & OpenMP), running on      24 processor cores
     Number of MPI processes:                 6
     Threads/MPI process:                     4
     MPI processes distributed on     2 nodes

Teton

Version	Comments

Version	Comments
6.6	Built using `intel/18.0.1` and `intel-mpi/2018.2.199` with openmp enabled. This has been tested by ARCC. `#SBATCH --cpus-per-task=8 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK srun pw.x -in scf.in`
6.4	Built using `gcc/7.3.0` and `openmpi/3.1.0` - this has not been functionally tested.
6.2.0	Built using `gcc/7.3.0` and `openmpi/3.0.1` - this has not been functionally tested.

It is recommended to always state the version you’re using. If you do not, then the default version will be selected for you - but note there is no guarantee that versions are backward compatible.