twitter linkedin 

FocusCoE - Newsletter #08
January 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,

We are glad to open this issue by presenting you the European Center of Excellence in Exascale Computing “TREX – Targeting Real chemical accuracy at the EXascale”, which has officially started its activities in October 2020. TREX will develop advanced exascale-ready software instruments to take the field of quantum chemistry and materials simulations to the next level.

In a few years, we will have the first generation of exascale machines in Europe. To harness this huge computational power, new software strategies need to be devised and this requires a significant, joint effort of domain scientists and computational experts. To this aim, the European Commission funds targeted Centers of Excellence, each to empower a specific scientific community. The last Horizon 2020 call has awarded TREX as Center of Excellence for the community of quantum chemistry. TREX federates European scientists, High Performance Computing stakeholders, and SMEs to develop and apply high-performance software solutions for quantum mechanical simulations at the exascale.

In quantum chemistry and materials science, it is really hard for most methods to achieve exascale scaling and optimally exploit the precious resources which will become available. The quantum Monte Carlo approaches at the heart of TREX are among the few methods in the field of quantum simulations that can fully exploit the massive parallelism of future exascale supercomputers. The marriage of these advanced methods with exascale computing will enable simulations at the nanoscale of unprecedented accuracy, targeting a fully consistent description of the quantum mechanical electron problem for very large systems.

Prof. Claudia Filippi,
Project Coordinator of TREX CoE
University of Twente, NL

2. News from the Centres of Excellence

Subscribe to the BioExcel Webinar playlist on the >> BioExcel Youtube channel
ChEESE: Year 2020 Highlights >> Read More
Video: Find out more about the CoEC project partners >> Watch on Twitter
UCL and Sheffield demystify HPC for Biomedical Researchers – winning praise at SC’20
>> Read More

PhD studentship in Virtual Human Cardiovascular Modelling & Simulation >> Read More
LearnHPC: dynamic creation of HPC infrastructure for educational purposes >> Read More

Interview on LearnHPC with Alan O'Cais from the Juelich Supercomputing Centre, E-CAM Software Manager and Principal Investigator of LearnHPC >> Read More
DYAMOND paper by Stevens et al. wins Most Downloaded Paper Award 2020 of PEPS journal
>> Read More
EXCELLERAT CoE supports COVID-19-related research >> Read More
Recap: the FocusCoE workshop at the virtual HiPEAC 2021, summarized in Tweets >> Read More
CNR Nano researchers investigate new graphene-iron interfaces >> Read More
Lecture: Artificial Neural Networks and Deep Learning >> Watch again on Youtube
PerMedCoE project website launched >> Check out here
Video: Interview about TREX with Anthony Scemama, CNRS >> Watch on Youtube

3. Introducing the CoE Flagship Codes

SALVUS is a high-performance package for waveform modelling and inversion with applications ranging from laboratory ultrasound studies to planetary-scale seismology. Solves dynamic (visco-)acoustic and elastic wave propagation problems on fully unstructured hypercubic and simplicial meshes in 2 and 3 dimensions using a spectral-element approach.

>> Read more
The publicly available ELPA library provides highly efficient and highly scalable direct eigensolvers for symmetric matrices. Though especially designed for use for PetaFlop/s applications solving large problem sizes on massively parallel supercomputers, ELPA eigensolvers have proven to be also very efficient for smaller matrices. All major architectures are supported.

>> Learn more about the ELPA library

4. Trainings, Webinars, Workshops & Events

Check out the trainings, webinars, workshops & events below, and visit the CoE Event Calendar for all future events.
18 February, 2021:
Webinar: What’s new in GROMACS 2021
19 April, 2021:
Towards Exascale Supercomputing in Solid Earth Geoscience and Geohazards (EGU21)
16-19 February, 2021:
Short course on HPC-based Computational Bio-Medicine
01 - 04 March 2021:
Industry Training at the Mesoscale

15 - 19 March 2021
Simulation of open systems in Chemistry, Pharma, Food Science and Immuno-diagnostics: Rare-event methods at constant chemical potentials including constant pH
28 January, 2021:
EoCoE webinar - Parallel Matrix-free Multigrid for Extreme Scale Computing

02 February, 2021:
EoCoE / META Group joint webinar

22-24 February, 2021:
EXA2PRO-EoCoE joint workshop
05 - 08 July 2021
Minisymposium at PASC 21 - Extreme CFD for Engineering Applications
04 February, 2021
Webinar: Opportunities and Challenges for Industrial Applications
27-29 January, 2021
First Joint CoEs Technical Workshop (CoE participants only)
dates 01-28 February, 2021
First-principles simulations of materials with SIESTA

Spring 2021 (dates tba)
MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO

Spring 2021 (dates tba)
Virtual school on electronic excitations in solids and nanostructures using the Yambo code

12-16 April, 2021
All electron DFT with Fleur - a Hands-on Tutorial

17-21 May, 2021
Advanced school on Quantum Transport using SIESTA

06 - 09 July 2021
Introduction to running reproducible workflows with AiiDA
01 - 03 November, 2021
pop png
27 January, 2021
POP Webinar - Identifying Performance Bottlenecks in Hybrid MPI + OpenMP Software

08 - 12 February, 2021
POP 38th VI-HPS Tuning Workshop
25 January - 08 February, 2021
Luchon Winter School - TREX Tutorials in Quantum Monte Carlo (QMC)
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.
Unsubscribe | Manage subscription

Höchstleistungsrechenzentrum Stuttgart (HLRS) | Nobelstraße 19
70569 Stuttgart | Germany