Related papers: Enabling particle applications for exascale comput…
The smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields. SPH simulations with detailed physics…
Portability is critical to ensuring high productivity in developing and maintaining scientific software as the diversity in on-node hardware architectures increases. While several programming models provide portability for diverse GPU…
The two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g.…
Developing and redesigning astrophysical, cosmological, and space plasma numerical codes for existing and next-generation accelerators is critical for enabling large-scale simulations. To address these challenges, the SPACE Center of…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…
Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Turning the current experimental plasma accelerator state-of-the-art from a promising technology into mainstream scientific tools depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide…
As GPUs scale their low precision matrix math throughput to boost deep learning (DL) performance, they upset the balance between math throughput and memory system capabilities. We demonstrate that converged GPU design trying to address…
The Portable Extensible Toolkit for Scientific computation (PETSc) library delivers scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization.The PETSc design for performance…
"Application-platform co-design" refers to the phenomenon of new platforms being created in response to changing application needs, followed by application design and development changing due to the emergence (and the specifics,…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
In the Exa-Dune project we have developed, implemented and optimised numerical algorithms and software for the scalable solution of partial differential equations (PDEs) on future exascale systems exhibiting a heterogeneous massively…
The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
Designing scientific instrumentation often requires exploring large, highly constrained design spaces using computationally expensive physics simulations. These simulators pose substantial challenges for integrating evolutionary computation…
This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…
Resolving the most fundamental questions in cosmology requires simulations that match the scale, fidelity, and physical complexity demanded by next-generation sky surveys. To achieve the realism needed for this critical scientific…
Particle-in-Cell (PIC) simulations are fundamental to plasma physics but often suffer from limited scalability due to particle-grid interaction bottlenecks and particle redistribution costs. Specifically, the particle-grid interaction…
The optimization of large experiments in fundamental science, such as detectors for subnuclear physics at particle colliders, shares with the optimization of complex systems for industrial or societal applications the common issue of…