QuantumESPRESSO on Leonardo@CINECA

QuantumESPRESSO (QE) is a suite of open source software for structure calculation and materials modeling at nanoscale. It is based on density functional theory, plane waves and pseudopotential theory. The source code can be pulled from the QE repository.

This documentation contains information on GPU porting, how to install and use the application on Leonardo, and presents benchmarks with different parallelization levels.

Codes and core modules of QuantumESPRESSO. The last layer shows external codes using QE outputs.

Note

This documentation is under active development.

Contents

• Introduction
  • Density Functional Theory
  • Dual-space technique and FFTXlib
  • GPU porting
• Installation on Leonardo
  • Module and dependencies
  • Manual installation (cmake)
  • Installation via spack
  • CPU version
• Usage
  • MPI hierarchy
  • MPI-GPU implementation
  • Image distribution
  • Pool distribution
  • R&G distribution
• Benchmarks
  • AUSURF : GPUdirect in FFTXlib
  • Si16L : CPU-GPU speedup with pools in PHONON
  • Si16L : Images in PHONON for large scaling
• Optimizations on NVIDIA multi-GPUs
  • Reducing the memory footprint
    • OpenACC data management
    • IPC caching
  • Interconnect optimizations for FFTXlib
    • NIC-MPI binding to increase BW
    • Favoring rendezvous over eager protocol
  • Overall gain in QE

Together with YAMBO, BigDFT, SIESTA and Fleur, the development and exploitation of QUantumESPRESSO at exascale is supported by the MaX project.