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Elegant is an accelerator physics and particle-beam dynamics code widely used for modeling and design of a variety of high-energy particle accelerators and accelerator-based systems. In this paper we discuss a recently developed version of…
The exascale race is at an end with the announcement of the Aurora and Frontier machines. This next generation of supercomputers utilize diverse hardware architectures to achieve their compute performance, providing an added onus on the…
We introduce synax, a novel library for automatically differentiable simulation of Galactic synchrotron emission. Built on the JAX framework, synax leverages JAX's capabilities, including batch acceleration, just-in-time compilation, and…
High-performance implementations of graph algorithms are challenging to implement on new parallel hardware such as GPUs because of three challenges: (1) the difficulty of coming up with graph building blocks, (2) load imbalance on parallel…
We present a cross-architecture high-order heterogeneous Navier-Stokes simulation solver, XFluids, for compressible reacting multicomponent flows on different platforms. The multi-component reacting flows are ubiquitous in many scientific…
In this paper, we describe the architecture and performance of the GraCCA system, a Graphic-Card Cluster for Astrophysics simulations. It consists of 16 nodes, with each node equipped with 2 modern graphic cards, the NVIDIA GeForce 8800…
Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid-fluid and…
State-of-the-art AI deep potentials provide ab initio-quality results, but at a fraction of the computational cost of first-principles quantum mechanical calculations, such as density functional theory. In this work, we bring AI deep…
Modern high-end systems are increasingly becoming heterogeneous, providing users options to use general purpose Graphics Processing Units (GPU) and other accelerators for additional performance. High Performance Computing (HPC) and…
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…
As heterogeneous supercomputing architectures leveraging GPUs become increasingly central to high-performance computing (HPC), it is crucial for computational fluid dynamics (CFD) simulations, a de-facto HPC workload, to efficiently utilize…
The rapid growth of deep learning has driven exponential increases in model parameters and computational demands. NVIDIA GPUs and their CUDA-based software ecosystem provide robust support for parallel computing, significantly alleviating…
VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Modern HPC systems are built with innovative system architectures and novel programming models to further push the speed limit of computing. The increased complexity poses challenges for performance portability and performance evaluation.…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
The Black-Scholes option pricing problem is one of the widely used financial benchmarks. We explore the possibility of developing a high-performance portable code using the SYCL (Data Parallel C++) programming language. We start from a C++…
Current climate change has posed a grand challenge in the field of numerical modeling due to its complex, multiscale dynamics. In hydrological modeling, the increasing demand for high-resolution, real-time simulations has led to the…
The rapid growth of large language models is driving organizations to expand their GPU clusters, often with GPUs from multiple vendors. However, current deep learning frameworks lack support for collective communication across heterogeneous…