The first PRACE Intersection Seminar (PRACE IS) will take place in Brussels at the prestigious Fondation Universitaire on 4 and 5 February 2025, and will gather members from various HPC User Communities in Europe.
Two workshops will be held on the first day. During one of these, invited speakers will present the work in progress on the current edition of the PRACE Scientific & Innovation Case. Participants will be invited to give feedback and suggest topics that are transversal to all domains of Science and Innovation. In parallel, a workshop entitled Implementing PRACE as a Service will aim to identify proposals for the future service portfolio of PRACE. Experts will elaborate on the relevance of a service-oriented approach for the Association.
On the second day, the takeaways of both workshops will be shared and consolidated into milestones for PRACE, going forward.
Embedded in the event is the traditional PRACE Award Ceremony which will present distinguished scientists with the PRACE HPC Excellence Award and the PRACE Ada Lovelace Award for HPC.
A cultural activity and a dinner are part of the social programme for the evening of the first day.
Continuing a practice established since its very foundation, PRACE started, months ago, to prepare a new edition of its case, the PRACE Scientific & Innovation Case. At the moment of running the present workshop, the various scientific domains that the publication will cover will have identified quite a number of their challenges in computational science.A few months before the expected release of the publication, the workshop aims at identifying important challenges that were so far not covered. Conversely, some transversal challenges may be impacting several of the scientific domains. The workshop will be the occasion to synchronise on these common challenges and to identify those that would benefit from a more focused attention.
Together with its repositioning as an Association of Users and HPC Centres in Europe and the advent of its Third Phase, PRACE has identified the need to turn to a more service-oriented approach. This new paradigm is not only needed for the PRACE members and their associated users to see the relevance of the action of the Association but also will allow the European HPC ecosystem to deliver an effective and efficient HPC infrastructure. Such a service-oriented approach will allow to mobilize the various actors of our ecosystem, academia, industry or HPC centres, in a common objective of serving Science and Innovation.The workshop will consider various service-oriented initiatives of the past and present to identify what these bring to the ecosystem and what would be missing to reach the infrastructure effectiveness that we target. We aim at listing concrete actions that will speed up the adoption of HPC and related technologies in a rapidly evolving context. The workshop will focus both on short terms achievable goals and on the preparation of longer term, disruptive, changes
The Partnership for Advanced Computing in Europe (PRACE) is pleased to announce the launch of a novel Software as a Service (SaaS) initiative designed to accelerate innovation and reinforce the competitiveness of small and medium enterprises (SMEs) across the European pharmaceutical sector. This initiative focuses on two core pillars, each leveraging state-of-the-art High Performance Computing (HPC) infrastructures and expertise.
The first pillar addresses the generation of large-scale, high-quality synthetic data by combining quantum mechanical calculations with molecular dynamics simulations. These data will serve as the foundation for training next-generation foundation models and the most accurate Molecular Force Fields for life science applications. CINECA, one of Europe’s premier supercomputing centers, will lead the effort to provide the computational power and technical support required to pursue this ambitious objective at scale.
The second pillar builds on the outcomes of the EU-funded project LIGATE and will offer a sophisticated virtual screening platform for structure-based drug discovery as a SaaS solution. By making this advanced tool available to the wider research community—especially SMEs and academic groups—PRACE aims to foster broad access to cutting-edge computational drug design techniques. This service will be underpinned by the LEXIS (Large-scale EXecution for Industry & Society) HPC cloud infrastructure, in conjunction with resources from two leading HPC centers, CINECA (Italy) and IT4Innovations National Supercomputing Center (Czech Republic).
Through this two-pronged strategy, PRACE’s SaaS initiative seeks to propel European SMEs and researchers to the forefront of high-performance, AI-driven drug discovery, thereby strengthening Europe’s competitive edge in the global pharmaceutical marketplace.
Continuing a practice established since its very foundation, PRACE started, months ago, to prepare a new edition of its case, the PRACE Scientific & Innovation Case. At the moment of running the present workshop, the various scientific domains that the publication will cover will have identified quite a number of their challenges in computational science.A few months before the expected release of the publication, the workshop aims at identifying important challenges that were so far not covered. Conversely, some transversal challenges may be impacting several of the scientific domains. The workshop will be the occasion to synchronise on these common challenges and to identify those that would benefit from a more focused attention.
Together with its repositioning as an Association of Users and HPC Centres in Europe and the advent of its Third Phase, PRACE has identified the need to turn to a more service-oriented approach. This new paradigm is not only needed for the PRACE members and their associated users to see the relevance of the action of the Association but also will allow the European HPC ecosystem to deliver an effective and efficient HPC infrastructure. Such a service-oriented approach will allow to mobilize the various actors of our ecosystem, academia, industry or HPC centres, in a common objective of serving Science and Innovation.The workshop will consider various service-oriented initiatives of the past and present to identify what these bring to the ecosystem and what would be missing to reach the infrastructure effectiveness that we target. We aim at listing concrete actions that will speed up the adoption of HPC and related technologies in a rapidly evolving context. The workshop will focus both on short terms achievable goals and on the preparation of longer term, disruptive, changes
Today, HPC is the key technology for research and innovation more than ever. Especially with the advent of AI, more and more powerful HPC systems will be needed. With the current technology we reach limits for energy consumption. Only developing new technologies will provide a sustainable solution for extreme and high-capacity computing. New architectures and technologies are required to further progress and accommodate the future needs for HPC. These new technologies comprise among other, novel CPU, GPU, but also data flow engines, FPGA, cryogenic, quantum and neuromorphic computing systems. The various technologies are very fast evolving. In order to prepare the European HPC users for the next large scale HPC systems, it is important to provide early access and testbeds. This will allow a better evaluation of the next generation prototypes and preparation of the programming environments for the next generation of HPC production systems. In this session, we will discuss the available next generation prototypes, the requirements to access these systems, training and support needs as well as additional elements for a service on next generation prototypes.
During a picturesque walk through the narrow streets of the historic centre, we tell you about the history of Brussels. Heritage, history, culture, we give you a nice overview of the city and we tell you about its legends... The legends of Brussels are passed down to the present day. True, possible or wrong, they are all rooted in the history of the city. But we won't forget to show you other hidden places and tell you some unusual anecdotes!
Leveraging Nuclear Quantum Effects in Molecular Dynamics with HPC Software for Advanced Simulations and Cross-Disciplinary Research.
Nuclear Quantum Effects (NQE), such as tunneling, vibrational zero-point energy (ZPE), and isotope effects, play a pivotal role in atomic-scale simulations, particularly in materials science, catalysis, and drug discovery. However, the prohibitive computational cost of including NQE has historically limited their integration into conventional molecular dynamics (MD) simulations. This presentation demonstrates how NQE can be effectively incorporated into MD software, with methods implemented in Tinker HP, a leading HPC software for computational chemistry. By leveraging this integration, the precision of MD simulations is enhanced, expanding their applicability to a wider range of systems. This work highlights the benefits of incorporating NQE in simulations, enabling a more accurate understanding of complex phenomena, and emphasizes the transformative role of HPC in advancing simulations across diverse research fields.
How HPC made it possible to take a photo of a black hole.
I will briefly discuss how the first images of the supermassive black holes M87 and Sgr A were obtained by the EHT collaboration. In particular, I will describe the theoretical aspects that have allowed us to model the dynamics of the plasma accreting onto the black hole and how such dynamics was used to generate synthetic black-hole images. I will also illustrate how the use of HPC has been critical in deducing the presence of supermassive black holes and to extract information about the accretion process. Finally, I will describe the lessons we have learned about strong-field gravity and alternatives to black holes.
By invitation only.
