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Implementing PRACE as a Service
In this workshop two services will be discussed:
SaaS
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.NextGen Prototypes - Access
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.
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Fillers and Joins for the PRACE Scientific & Innovation Case
The Scientific and Innovation Case is a holistic study covering different scientific fields and industrial applications using HPC. The 1st European Scientific and Innovation Case for HPC was initiated by the European HPC Task Force already back in 2004. This first exercise was crucial for the development of the European HPC ecosystem with first national states investing in a competitive HPC infrastructure. Later on, the EC engaged together with the member states in EuroHPC JU funding a European HPC infrastructure. Since research and technology, especially in the field of HPC / IT technology are developing extremely fast, also the Scientific and Innovation Case needs to be updated regularly in order to reflect these new trends and technologies. The last European Scientific and Innovation Case was published 2018. The SIC was and it is still very important to secure funding for a HPC infrastructure by demonstrating the achieved results and predicting possible results as well as the need for a sound investment in software and skills. It is also instrumental for ensuring a strong link between the user needs and the large investment in a HPC infrastructure.
The Scientific and Innovation Case provides an in depth understanding of the current use of HPC systems and state-of-the-art in different communities including industry. Beside the traditional scientific simulation fields in fundamental-, life- and earth science, energy and material research, engineering and industrial application, new fields like social sciences and humanities will be addressed in the new SIC as well. The Scientific and Innovation Case is crucial in order to understand the current social challenges and analyse the social impact of HPC on our society in general.
The Scientific and Innovation Case also addresses new trends and technology. Today, AI and machine learning are rapidly evolving technologies also impacting the traditional simulation science. In the same way AI is becoming increasingly important also the fast-growing amount of data needs to be considered. The next generation computing with new algorithms and complete new approaches to solve mathematical problems will be discussed also in respect to energy efficiency.
The Scientific and Innovation Case is aiming at predicting future needs and trends. The analysis of the present results and the prediction of future possibilities will be instrumental for formulating recommendations for all HPC stakeholders, especially funding agencies and politicians.
