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Particle tracking has several important applications for solute transport studies in aquifer systems. Travel time distribution at observation points, particle coordinates in time and streamlines are some practical results providing…
We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…
Nowadays, high performance computing is becoming more and more important in different fields research and industry, such as medical imaging and diagnostics, mathematics as well as oil exploration. It refers to intensive computing in some…
Pre-exascale High Performance Computers (HPC) can reach more than 400 Pflop/s real perfor-mance according the HPLinpack benchmarks. For nanoscience and quantum biology there are requirements for those program codes based on quantum physics…
The hardware diversity in leadership-class computing facilities, alongside the immense performance boosts from today's GPUs when computing in lower precision, incentivizes scientific HPC workflows to adopt mixed-precision algorithms and…
XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The…
Plasma simulations are among the most computationally demanding scientific workloads, combining high-dimensional kinetic evolution, particle-mesh coupling, field solves, and data-intensive communication. As general-purpose processor scaling…
Numerical investigation of compressible flows faces two main challenges. In order to accurately describe the flow characteristics, high-resolution nonlinear numerical schemes are needed to capture discontinuities and resolve wide…
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
Splotch is a rendering algorithm for exploration and visual discovery in particle-based datasets coming from astronomical observations or numerical simulations. The strengths of the approach are production of high quality imagery and…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…
Starting from the single graphics processing unit (GPU) version of the Smoothed Particle Hydrodynamics (SPH) code DualSPHysics, a multi-GPU SPH program is developed for free-surface flows. The approach is based on a spatial decomposition…
GPU-based HPC clusters are attracting more scientific application developers due to their extensive parallelism and energy efficiency. In order to achieve portability among a variety of multi/many core architectures, a popular choice for an…
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…
This paper presents new mappings of 2D and 3D geometrical transformation on the MorphoSys (M1) reconfigurable computing (RC) prototype [2]. This improves the system performance as a graphics accelerator [1-5]. Three algorithms are mapped…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
Sheer amount of petabyte scale data foreseen in the LHC experiments require a careful consideration of the persistency design and the system design in the world-wide distributed computing. Event parallelism of the HENP data analysis enables…