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Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…
We study the performance behaviour of a seismic simulation using the ExaHyPE engine with a specific focus on memory characteristics and energy needs. ExaHyPE combines dynamically adaptive mesh refinement (AMR) with ADER-DG. It is…
We present SymPhas 2.0, a major update of the compile-time symbolic algebra simulation framework SymPhas for phase-field and reaction-diffusion models. This release introduces significant expansions and enhancements that enable the…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
Computing with high-dimensional (HD) vectors, also referred to as $\textit{hypervectors}$, is a brain-inspired alternative to computing with scalars. Key properties of HD computing include a well-defined set of arithmetic operations on…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
Privacy-preserving computation techniques like homomorphic encryption (HE) and secure multi-party computation (SMPC) enhance data security by enabling processing on encrypted data. However, the significant computational and CPU-DRAM data…
Graph analytics techniques based on spectral methods process extremely large sparse matrices with millions or even billions of non-zero values. Behind these algorithms lies the Top-K sparse eigenproblem, the computation of the largest…
The simulation of turbulence in the boundary region of a tokamak is crucial for understanding and optimizing the performance of fusion reactors. In this work, the use of low-rank linear algebra techniques is shown to enhance the efficiency…
Spiking neural networks (SNNs) have been recently brought to light due to their promising capabilities. SNNs simulate the brain with higher biological plausibility compared to previous generations of neural networks. Learning with fewer…
On modern architectures, the performance of 32-bit operations is often at least twice as fast as the performance of 64-bit operations. By using a combination of 32-bit and 64-bit floating point arithmetic, the performance of many dense and…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…
The classical proper orthogonal decomposition (POD) with the Galerkin projection (GP) has been revised for chip-level thermal simulation of microprocessors with a large number of cores. An ensemble POD-GP methodology (EnPOD-GP) is…
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…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…
This study explores the use of automatic BLAS offloading and INT8-based emulation for accelerating traditional HPC workloads on modern GPU architectures. Through the use of low-bitwidth integer units and cache-coherent Unified Memory…
Benchmarking and comparing performance of a scientific simulation across hardware platforms is a complex task. When the simulation in question is constructed with an asynchronous, many-task (AMT) runtime offloading work to GPUs, the task…