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Newsletter #11 - July 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 are proud to present you CoEC - the Center of Excellence in Combustion. CoEC is focused on the development of simulation methodologies for Exascale computing to assist on the transition towards net-zero greenhouse gas emissions in the power generation and transportation sectors. CoEC researchers are applying high-order methods, dynamic adaptive chemistry, advanced spray and particle models to better understand the requirements of the next generation combustion systems to operate with sustainable fuels and hydrogen.
I hope you enjoy reading this issue!

Daniel Mira
Project Coordinator of CoEC
Barcelona Supercomputing Center

2. News from the Centres of Excellence

The 2021 BioExcel Summer School included lectures and hands-on sessions on topics such as biomolecular docking and free energy calculations. Hear from the participants >> Read More
ChEESE teaches module on Urgent Computing for Natural Disasters to ASEAN participants >> Read More

ChEESE Pilot on Physics-Based Tsunami-Earthquake Interaction: Paper on 3D Acoustic-Elastic Coupling with Gravity Accepted for SC21 Conference >> Read more

ChEESE Equality Committee actions presented to partners >> Read more
CoEC co-organises HPCCOMB2021 >> Read More

Interview with CoEC partner Benedicte Cuenot >> Read More
E-CAM Final Report is available >> Read More
EoCoE Consortium meeting, video recordings available >> Learn more
New ESiWACE newsletter issue 7/2021 released >> Read More
New podcast episode available: How can simulations be applied to make aircrafts more environmentally friendly? >> Listen to it on SoundCloud
Success story: Accelerating engineering codes using reconfigurable architectures >> Read More
Success Story: Enabling High Performance Computing for Industry through a Data Exchange & Workflow Portal >> Read More
Success Story: Bringing industrial end-users to Exascale computing: An industrial level combustion design tool on 128k cores >> Read More
Funding opportunity: Submit your proposal to the second FF4EuroHPC open call to benefit from the use of advanced HPC services >> Read More
CoEs at Teratec Forum 2021 and ISC21 >> Read More
Summary from HiDALGO Plenary Meeting (May 31st to June 2nd) >> Read More
Recorded presentations available from Aiida Virtual Tutorial >> Watch on YouTube

First-principles simulations of materials with SIESTA CECAM school (28th June - 2nd July 2021) >> Watch on YouTube
Pilot workflow for personalised COVID-19 modeling >> Read More

PerMedCoE releases new tool COBREXA.jl >> Read More
POP Collaboration with PerMedCoE achieves a 1.45x Speedup in PhysiCell, one of PerMedCoE Core Applications >> Read More
The virtual Summer school of the IEEE GRSS HDCRS working group on High-Performance and Disruptive Computing in Remote Sensing >> Read More
Towards an open-source platform for high-performance QMC simulations. TREX first 8 months achievements >> Read More

3. Introducing the CoE Flagship Codes

COBRA (Constraint-Based Reconstruction and Analysis) is an ever-evolving computational framework used to reconstruct and analyse models of cell metabolism at genome-scale. At the technical level, the framework relies on the introduction of the linear constraints such as mass conservation and thermodynamics to define the so-called flux space (set of reaction fluxes that are biologically feasible). The flux space associated to a metabolic model can be explored using different approaches, such as optimisation methods (e.g. linear programming) or sampling techniques (Monte Carlo methods), to identify biologically relevant solutions (i.e. phenotypes).

>> Learn More
The multi-physics code m-AIA (formerly called ZFS) is under active development since more than 15 years at the Institute of Aerodynamics (AIA) of RWTH Aachen University. It has been used successfully in various national and EU funded projects for the simulation of engineering flow and noise prediction problems. Individual solvers for multi-phase and turbulent, combusting flows, heat conduction and acoustic wave propagation can be fully coupled and run efficiently on HPC systems. The various methods include finite-volume solvers for, e.g., the Navier-Stokes equations, lattice Boltzmann methods and discontinuous Galerking schemes for the solution of acoustic perturbation equations. Boundary fitted, block structures meshes as well as hierarchical Cartesian meshes can be used. A fully conservative cut-cell method is used for the boundary formulation for immersed bodies, which are also allowed to move freely in the solution domain.

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

15-17 September, 2021:
CompBioMed Conference 2021
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23-27 August, 2021:
Summer School on Effective HPC for Climate and Weather
13-16 September, 2021:
Training on High Performance Data Analytics and Visualisation
17 August, 2021:
Training on Nek5000 at ENCCS
28-29 July, 2021:
NVIDIA “AI for Science” Bootcamp
30 August - 3 September, 2021:
SIMAI Congress
15-22 September, 2021:
Optimizing Digital Teaching and Communication
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: Combined Workshop and Hackathon
25-30 July, 2021:
Virtual booth at 29th Conference on Intelligent Systems for Molecular Biology and 20th European Conference on Computational Biology (ISMB/ECCB)
16 September, 2021:
PerMedCoE Webinar Series: Exascale-ready cell-level simulations for European Personalised Medicine
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28 July, 2021:
POP Webinar – Introduction to Paraver
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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