13 May 2020 Qunatum ESPRESSO Webinar

Did you miss the MAX webinar on "How to use Quantum ESPRESSO on new GPU based HPC systems"?

The recorded video and slides from the webinar are available below. You can also read the webinar highlights here.      

Download the presentations now:

See you at our next webinar. Register now!

Description and scope

New HPC clusters based on accelerators will soon enter the production phase. These machines are conceptually different from most of those previously  employed  by Quantum ESPRESSO users. The MaX European Centre of Excellence is working to prepare Quantum ESPRESSO for the new and forthcoming architectures. This webinar will provide an update on the status of the GPU version of Quantum ESPRESSO and on the roadmap for its future evolution. It will also provide a basic set of instructions on how to tune and use the code efficiently on these new HPC systems. 

Quantum ESPRESSO is a collection of codes for electronic structure computations widely used in the materials research community. Its HPC users are typically accustomed to machines based on massive MPI parallelism and often need to acquire more familiarity with heterogeneous machines based on GPUs.  The webinar will provide a broad view of the different versions of the Quantum ESPRESSO code, where to get them and where to use them. Following a general introduction, the webinar will focus on how to obtain an optimal performance from Quantum ESPRESSO on these new systems. An introductory talk will provide basic instructions on how to manage the resources on GPU based machines, followed by a tutorial explaining how to compile and tune up our codes.

Who should attend

Quantum ESPRESSO users, particularly those who plan to start working on new heterogeneous systems. The second part of the webinar is planned to provide more specific information needed by users with allocated compute time on heterogeneous HPC systems (PRACE, ISCRA, etc...).  

Key Takeaways

  • Status and features of Quantum ESPRESSO running on GPU based systems
  • How to use optimally Quantum ESPRESSO on heterogeneous HPC systems
  • How to compile and tune-up Quantum ESPRESSO for GPUs, which tools and libraries are needed.



   15:00-15:15         Introduction & Quantum ESPRESSO towards exascale - Pietro Delugas, SISSA
   15:15-15:30    Introduction to GPU-accelerated architectures for HPC: the case of Marconi100 - Fabio Affinito, CINECA
   15:30-15:45    Quantum ESPRESSO on Marconi100: Best Practices, Tips & Tricks Pietro Bonfá, Uni Parma & CNR Nano
   15:45-15:55    Q&A Session
   15:55-16:00    Closing Remarks


This MaX webinar series

This is the first webinar of a series presenting the most recent developments of the MaX flagship codes. The next planned appointments are for AiiDA (May 27), Yambo (June 16), and CP2K (June 24). Stay tuned for the next announcements! 


Fabio Affinito

Fabio Affinito

Fabio Affinito graduated in Physics at the University of Rome, “La Sapienza”, in 2003 and got a PhD in Physics at the University of Modena and Reggio Emilia.

His research interests are on large scale classical and quantum atomistic simulations and statistical mechanics. Currently he works in CINECA and he leads the specialistic support team. He partecipated in the PRACE IP projects and he is the WP4 leader within MaX CoE for Material.

Pietro Bonfá

Pietro Bonfá

Pietro Bonfà received his BSc in Engineering Physics from Politecnico di Milano and MSc in Physics from University of Pavia, specializing in material science. In 2015 he obtained the PhD in Physics from the University of Parma with a dissertation on the computational modelling of positive muons in crystalline solids with ab initio methods. 

In 2017 he joined CINECA and started collaborating with the MaX CoE. He is now a Research Associate at the Department of Mathematical, Physical and Computer Sciences of the University of Parma. His research activities concern solid-state physics and focus on experimental and computational spectroscopy methods for the characterization of the magnetic properties of materials.


Pietro Delugas

Pietro Delugas

Pietro Delugas works as a Code Developer in SISSA. He worked at the development of Quantum Espresso collaborating with the MaX CoE and the QE Foundation since 2015.  Since then, he worked at the improvement of the interoperability of the code taking care of the refactoring of the I/O routines and to the development of the post QE and qeschema python packages.

Pietro obtained his PhD in physics at the University of Cagliari in 2006.  He worked for Philips/NXP at the IMEC centre in Leuven, for the CNR at the IMM in Catania and for the IOM in Cagliari, before moving to SISSA in Trieste on 2015.