Collaborations & Projects

Current Projects

AIDAS

Virtual lab between CEA, France and FZJ, Germany
2020 to December 2024

AIDAS will develop scalable and optimized application codes in selected scientific fields, explore the potential benefits of new and future computer architectures, and promote the synergetic interdisciplinary development and use of generic methods and algorithms for exascale computing. The ATML Concurrency and Parallelism at JSC works together with the CEA on the extension of the PIC code Smilei with fine-grained tasking. The project started in 2020 and will run for four years.

Contact: Ivo Kabadshow

FlexFMM

Funded by the German Federal Ministry of Education and Research (BMBF)
November 2022 to October 2025

High-performance computing (HPC) is now one of the fundamental research methods in many scientific disciplines. High-performance computers have been reaching the exaflop performance class (at least 10¹⁸ operations per second) since this year. For applications to efficiently exploit the power of exascale systems, scalability must be improved on very large and heterogeneous systems. A variety of components are required for modern high-performance computing: from processors to data storage and file systems to software and algorithms. All these components also require new technologies and adaptations to specific applications and interfaces.

Contact: Ivo Kabadshow

Project description:
https://gauss-allianz.de/de/project/title/FlexFMM

FMhub: A Fast Multipole Solver Hub for the Scientific Community

Funded by the German Research Foundation, DFG ( Project number 443189148)
September 2021 to August 2024

The new DFG-funded FMhub project aims to provide an open-source fast multipole method (FMM) for the scientific community as a flexible C++ library called FMSolvr to compute long-range interactions. The code will be made available together with community-building tools such as version control, a bug tracker, continuous integration, and deployment tools as well as comprehensive documentation. Together with Prof. Matthias Werner and his team from Chemnitz University of Technology, researchers at JSC will employ software engineering techniques to work towards these goals. The project started in September 2021 and will run for three years.

Contact at Forschungszentrum Jülich: Ivo Kabashow

Former Projects

Scafacos

This was a network project of German research groups working on a unified parallel library for various methods to solve electrostatic (and gravitational) problems in large particle simulations. The project was financed by the German Ministery of Education and Science (BMBF) under contract number 01 IH 08001 A-D. Main focus of the project was to provide methods for electrostatic problems and the efficient implementation of parallel methods in order to scale up to thousands of processors.

https://www.scafacos.de

Gromex

The goal of the SPPEXA funded GROMEX project was the development of a flexible, portable and ultra-scalable solver for potentials and forces within the GROMACS MD code, which is a prerequisite for exascale applications in particle-based simulations with long-range interactions in general. The second challenge was the realistic description of the time-dependent location of (partial) charges, as e.g. the protonation states of the molecules depend on their time-dependent electrostatic environment. Both tightly interlinked challenges are addressed by the implementation and optimization of a unified algorithm for long-range interactions that accounts for realistic, dynamic protonation states, and at the same time overcomes current scaling limitations.