Quantum Espresso

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.[1]

Installed Versions

Quantum Espresso 7.1 is installed on Picotte.

CPU-only: use the modulefile

quantumespresso/intel/2020/7.1

Running

Note:

• Cannot run multi-node hybrid MPI-OpenMP for unknown reason, so cpus-per-task can only be 1 (one), the default value.
• Running single-node hybrid MPI-OpenMP is OK. Issue seems to be the UCX low-level communications library and/or Infiniband hardware/drivers.

Example Job Script

#!/bin/bash
#SBATCH --partition=def
#SBATCH --nodes=3
#SBATCH --tasks-per-node=48
#SBATCH --mem-per-cpu=3G
#SBATCH --time=1:00:00

module load quantumespresso/intel/2020

${MPI_RUN} pw.x < something.in

See Also

• Compiling Quantum Espresso

References

[1] Quantum Espresso website