Related papers: Enabling particle applications for exascale comput…
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…
Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…
The Kokkos based library Cabana, which has been developed in the Co-design Center for Particle Applications (CoPA), is used for the implementation of Multi-Particle Collision Dynamics (MPCD), a particle-based description of hydrodynamic…
We present exa-AMD, an open-source, high-performance framework designed for accelerated materials discovery on modern supercomputers. exa-AMD overcomes key computational bottlenecks in large-scale structure prediction through task-based…
Many important computational problems require utilization of high performance computing (HPC) systems that consist of multi-level structures combining higher and higher numbers of devices with various characteristics. Utilizing full power…
Numerical simulations of fluids in astrophysics and computational fluid dynamics (CFD) are among the most computationally-demanding calculations, in terms of sustained floating-point operations per second, or FLOP/s. It is expected that…
In the construction of exascale computing systems energy efficiency and power consumption are two of the major challenges. Low-power high performance embedded systems are of increasing interest as building blocks for large scale high-…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Recent studies have demonstrated that near-data processing (NDP) is an effective technique for improving performance and energy efficiency of data-intensive workloads. However, leveraging NDP in realistic systems with multiple memory…
Despite the increasing adoption of Field-Programmable Gate Arrays (FPGAs) in compute clouds, there remains a significant gap in programming tools and abstractions which can leverage network-connected, cloud-scale, multi-die FPGAs to…
For a specific quantum chip, multi-programming helps to improve overall throughput and resource utilization. However, the previous solutions for mapping multiple programs onto a quantum chip often lead to resource under-utilization, high…
Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and…
Collaborative edge computing has become a popular paradigm where edge devices collaborate by sharing resources. Data dissemination is a fundamental problem in CEC to decide what data is transmitted from which device and how. Existing works…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
HPC-based applications often have complex workflows with many software dependencies that hinder their portability on contemporary HPC architectures. In addition, these applications often require extraordinary efforts to deploy and execute…
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…
High Performance Computing (HPC) has evolved over the past decades into increasingly complex and powerful systems. Current HPC systems consume several MWs of power, enough to power small towns, and are in fact soon approaching the limits of…
New challenges in Astronomy and Astrophysics (AA) are urging the need for a large number of exceptionally computationally intensive simulations. "Exascale" (and beyond) computational facilities are mandatory to address the size of…
Particle transport simulations are a cornerstone of high-energy physics (HEP), constituting a substantial part of the computing workload performed in HEP. To boost the simulation throughput and energy efficiency, GPUs as accelerators have…
Modern data centres are increasingly adopting containers to enhance power and performance efficiency. These data centres consist of multiple heterogeneous machines, each equipped with varying amounts of resources such as CPU, I/O, memory,…