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HPC libraries for CP2K and other electronic structure codes

Next 24th of June 2020 at 11 AM (CEST), the 4th Webinar of a series presenting the most recent developments of the MAX flagship codes entitled “HPC libraries for CP2K and other electronic structure codes” will be held, featuring the CP2K code.

Fundamental Research icon Fundamental Research
24 June 2020 - 24 June 2020
Online, Italy
Nowadays, a huge amount of numerical operations are being used by HPC programmers and it’s important for them to know the existence of specifically developed numerical libraries that will help them in dealing with programs’ performance problems.


CSCS is working on several HPC libraries which can be adopted by electronic structure codes in order to run them efficiently on current and next-generation hybrid architectures (both NVIDIA and AMD).

The webinar will provide an accurate overview of the HPC libraries developed at CSCS in order to accelerate electronic structure code such as CP2K and Quantum ESPRESSO. These libraries are (1) DBCSR, (2) COSMA, (3) SpFFT and (4) SIRIUS.

By participating, you will be able to:

- Learn the overview of HPC problems arising from large scale electronic structure calculations in localised basis (CP2K) and plane-wave basis (Quantum ESPRESSO),
- Discover the HPC libraries help to accelerate electronic structure code such as CP2K and Quantum ESPRESSO,
- Cultivate synergies and network across the MaX flagship code experts

Visit the official webinar page to register and see the exciting agenda prepared for its attendees.
About MaX

MaX - Materials design at the Exascale has received funding from the European Union’s Horizon 2020 under Grant Agreement n. 824143. Led by CNR (Italy), the MaX consortium partners includes SISSA (Italy), ICN2 (Spain), JUELICH (Germany), CEA (France), EPFL (Switzerland), Universiteit Gent (Belgium), CINECA (Italy), BSC (Spain), ETHZurich (Switzerland), E4 (Italy), ARM (United Kingdom), ICTP (Italy), Trust-IT (Italy). I I @max_center2


High-Performance Computing (HPC), Materials design, materials modelling, materials simulation, High Throughput Computing (HTC), materials science, data analytics, computational algorithms

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