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Newsletter #12 - Sep. 2021


1. Introduction
2. News from the Centres of Excellence
3. Introducing the CoE Flagship Codes
4. Trainings, Webinars, Workshops & Events

1. Introduction

Dear Reader,

In this issue we present MAX - MAterials design at the eXascale - Centre of Excellence.
The relevance of materials in science and technology impacts many of the major societal challenges and materials simulations have emerged as one of the most powerful tools for the search and design of novel materials. Notably, Europe has a leadership role in predictive quantum-mechanical materials simulations and codes, and now it aims at consolidating such a role by exploiting the forthcoming pre-exascale and exascale HPC architectures.

In this context, the MAX CoE enables materials modelling, simulations, discovery and design at the frontiers of current and future HPC, high-throughput computing (HTC), and high performance data analytics (HPDA). MAX activities focus on the successful deployment and evolution of some of the most used and world-spread open source codes for electronic structure and quantum simulations of materials (QUANTUM ESPRESSO, SIESTA, Yambo, FLEUR, CP2K, BigDFT, plus AiiDA).

To take advantage of the upcoming exascale technology, MAX is redesigning the flagship codes, with an important effort towards hardware/software co-design activities to ensure that future HPC architectures are well suited for applications in the materials domain and vice versa. An updated collection of all newest achievements concerning the development and porting of the flagship codes is available in the MAX webinar booklet.

One of the main interests of MAX concerns widening the access to codes and engaging academic and industrial communities, by developing workflows and turn-key solutions for materials science as well as providing training for users and developers. Discover all our initiatives and materials on the MAX website, and enjoy reading the latest activities of all the European CoEs in HPC!

Andrea Ferretti and Elisa Molinari
MAX Centre of Excellence Coordinators / CNR-Nano, Modena, Italy

2. News from the Centres of Excellence

Making the transition from research to management can be perceived as daunting and an unconventional career path for many. BioExcel sat down with Marta Lloret Llinares to hear about her experience moving from post-doctoral research to project management >> Read More
ChEESE - along with the other Centres of Excellence and various European HPC projects - was mentioned in the 2021 edition of ETP4HPC Handbook of European HPC Projects >> Read More

How is ChEESE using the power of Exascale simulations to save lives? This is the topic of an impressive new YouTube video >> Watch here
Numerical simulation to understand and control plasma-assisted combustion >> Read more
CoEC gives very first in-person presentation at European Researchers' Night 2021 >> Read More
The selection committee for the ESiWACE2 User Service 2 granted 3 person-months of Cylc Dedicated User Support to ICM (Poland) for assistance in design and optimisation of the general workflow of ICM coupled model. >> Read More

XIOS User Support 2021 allocated to Met Office and Mercator-Ocean/LOCEAN-IPSL >> Read More
Success story: Enabling Nek5000 on GPU systems >> Read More

Blog article: Road and Scouts: a versioning strategy for large research software >> Read More
New innovations added to the CoE EU Innovation Radar overview >> Read More

Learn from the CoEs' experiences with digital and onsite events or get an easy overview on their sectors >> Check out our new materials for download
MaX paper on Shear and breathing modes of layered materials >> Read More

Booklet on MaX codes: webinars, links, facts and figures >> Check out the booklet
PerMedCoE experts at 2021 Virtual PhysiCell Workshop and Hackathon >> Read More

PerMedCoE’s extremely active at ISMB/ECCB2021 conference >> Read More
Tool Time: Using the Python Extrae API to Profile Python OpenMP Codes >> Read More

30x Speedup of the Matrix Factorization when Applying a Math Library >> Read More

Runtime almost halved for Population Genomics Code >> Read More
Data-driven use cases towards Exascale >> Read More

Behind the Scenes of CoE-RAISE: An interview with Reza Hassanian, PhD student at the University of Iceland >> Read More

On the way to lower energy consumption in the transport sector with the help of machine learning >> Read More

3. Introducing the CoE Flagship Codes

Quantum ESPRESSO (Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimisation) is a suite of open-source codes for quantum materials modelling using the plane-wave pseudopotential method; the suite provides a wide set of common fundamental routines and has been the platform for such important methodological innovations as Car-Parrinello molecular dynamics and Density-Functional Perturbation Theory. It is released under the GNU GPL. It implements density-functional theory (DFT) in the plane-wave pseudopotential approach, but it also includes more advanced levels of theory: DFT+U, hybrid functionals, various functionals for van der Waals forces, many-body perturbation theory, adiabatic-connection fluctuation-dissipation theory.
>> Read more
AVBP is a compressible fine element Navier Stokes solver dedicated to reactive flows. Using the cell-vertex approach, it is capable of solving complex gaseous and two phase-flow problems covering academic and industrial applications. AVBP is at the state of the art of high performance computing and computational fluid dynamics modelling.
>> Learn More
Want to know more about the CoEs flagship codes, tools and software packages?

>> Discover them all here <<

4. Trainings, Webinars, Workshops & Events

Check out the trainings, webinars, workshops & events below, and visit the CoE Event Calendar for all future events.
18-21 October, 2021:
EMBO Workshop: Advances and Challenges in Biomolecular Simulations
19-21 October, 2021:
ChEESE Advanced Training on HPC for Computational Seismology

25 October, 2021:
BSC-NVIDIA GPU Hackathon for HPC and AI

14-19 November, 2021:
6 October, 2021:
CompBioMed e-seminar #18
11-15 October, 2021:
High performance computing for simulation of complex phenomena
11-13 October 2021:
Advanced C++ workshop
25-29 October, 2021:
NAFEMS World Congress - with POP and EXCELLERAT CoE

30 November - 2 December, 2021:
ENLIT Europe
1-3 November, 2021:
Joint NOMAD - E-CAM Workshop: Modeling materials at realistic space and time scales via optimal exploitation of exascale computers and AI

15-19 November, 2021:
High-throughput workflows for materials science with the Atomic Simulation Environment and Fireworks
21 October, 2021:
Analysis of huge metabolic models with COBREXA.jl

17 November, 2021:
MEDICA Health IT Forum

18 November, 2021:
Introduction to qualitative modelling with MaBoSS
8-12 November, 2021:
TREX Build-system Hackathon
This newsletter is part of the project Focus CoE. Focus CoE has received funding from the European Union’s Horizon 2020 research and innovation programme under the grant agreement Nº 823964.
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