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.

Availability / Target HPC systems

  • parallel computers: try to stick to one k-point / node, main target machines
  • throughput cluster Woody: might be useful for small systems, manually distributed phonon calculations

Notes on parallelization in general

  • do not use Hyperthreading
    • e.g. Emmy, OpenMPI (3.1): mpirun –report-bindings –bind-to core –map-by ppr:1:core
  • use image parallelization .e.g. for NEB / phonon calculation
  • ask for help with parallelization of phonon calculation
  • use gamma point version (KPOINTS GAMMA) instead of KPOINTS AUTOMATIC
  • k-point parallelization
    • 1 k-point per  node .e.g. -npools #nnodes
    • -npools must be a divisor of #MPI tasks
  • -ndiag for  #bands > 500 (use ELPA version, will be provided soon)
  • -ntg 2,5,10 as a last resort only, and if nr3 < #MPI tasks

Sample job scripts

TBD

Further information

Mentors

  • T. Klöffel, RRZE, support-hpc@fau.de
  • AG B. Meyer (Interdisciplinary Center for Molecular Materials)