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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…
Modern computer systems typically conbine multicore CPUs with accelerators like GPUs for inproved performance and energy efficiency. However, these sys- tems suffer from poor performance portability, code tuned for one device must be…
Simulations based on particle methods, such as Smoothed Particle Hydrodynamics (SPH), are known to be computationally demanding. While such methods have for long been executed in parallel on multi-core CPUs, in recent years the increasing…
RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating…
Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to…
A merge tree is a topological descriptor of a real-valued function. Merge trees are used in visualization and topological data analysis, either directly or as a means to another end: computing a 0-dimensional persistence diagram,…
The world's largest particle accelerator, located at CERN, produces petabytes of data that need to be analysed efficiently, to study the fundamental structures of our universe. ROOT is an open-source C++ data analysis framework, developed…
High-performance computing (HPC) is reshaping computational drug discovery by enabling large-scale, time-efficient molecular simulations. In this work, we explore HPC-driven pipelines for Alzheimer's disease drug discovery, focusing on…
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.…
Leveraging Graphics Processing Units (GPUs) to accelerate scientific software has proven to be highly successful, but in order to extract more performance, GPU programmers must overcome the high latency costs associated with their use. One…
OpenCL is a standard for parallel programming of heterogeneous systems. The benefits of a common programming standard are clear; multiple vendors can provide support for application descriptions written according to the standard, thus…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
Over the past few years machine learning has seen a renewed explosion of interest, following a number of studies showing the effectiveness of neural networks in a range of tasks which had previously been considered incredibly hard. Neural…
The pervasive adoption of Deep Learning (DL) and Graph Processing (GP) makes it a de facto requirement to build large-scale clusters of heterogeneous accelerators including GPUs and FPGAs. The OpenCL programming framework can be used on the…
Scientific computing in the exascale era demands increased computational power to solve complex problems across various domains. With the rise of heterogeneous computing architectures the need for vendor-agnostic, performance portability…
GPUs have become the dominant source of computing power for high performance computing and are increasingly being used across the High Energy Physics computing landscape for a wide variety of tasks. Though NVIDIA is currently the main…
AI applications increasingly run on fast-evolving, heterogeneous hardware to maximize performance, but general-purpose libraries lag in supporting these features. Performance-minded programmers often build custom communication stacks that…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
When considering different hardware platforms, not just the time-to-solution can be of importance but also the energy necessary to reach it. This is not only the case with battery powered and mobile devices but also with high-performance…
We present GPU-SLS, a GPU-parallelized framework for safe, robust nonlinear model predictive control (MPC) that scales to high-dimensional uncertain robotic systems and long planning horizons. Our method jointly optimizes an…