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Molecular dynamics simulations are essential tools in computational biophysics, but their performance depend heavily on hardware choices and configuration. In this work, we presents a comprehensive performance analysis of four NVIDIA GPU…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-09 Ayesha Afzal , Anna Kahler , Georg Hager , Gerhard Wellein

Hardware technological advances are struggling to match scientific ambition, and a key question is how we can use the transistors that we already have more effectively. This is especially true for HPC, where the tendency is often to throw…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-11-11 Nick Brown

As an important goal of high-performance computing, the concept of performance portability has been around for many years. As the failure of Moore's Law, it is no longer feasible to improve computer performance by simply increasing the…

Hardware Architecture · Computer Science 2023-08-29 Weifeng Liu , Linping Wu , Xiaowen Xu , Yuren Wang

In the paper we discuss the main features of the software package for numerical simulations of the surface water dynamics. We consider an approximation of the shallow water equations together with the parallel technologies for NVIDIA CUDA…

Computational Engineering, Finance, and Science · Computer Science 2017-05-03 Tatyana Dyakonova , Alexander Khoperskov , Sergey Khrapov

Unstructured mesh tallies are a bottleneck in Monte Carlo neutral particle transport simulations of fusion reactors. This paper introduces the PUMI-Tally library that takes advantage of mesh adjacency information to accelerate these tallies…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-04-29 Fuad Hasan , Cameron W. Smith , Mark S. Shephard , R. Michael Churchill , George J. Wilkie , Paul K. Romano , Patrick C. Shriwise , Jacob S. Merson

Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…

Computational Physics · Physics 2019-08-12 Hassan Dashtian , Muhammad Sahimi

The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-04-16 Chittampally Vasanth Raja , Srinivas Balasubramanian , Prakash S Raghavendra

In the realm of unsupervised learning, Bayesian nonparametric mixture models, exemplified by the Dirichlet Process Mixture Model (DPMM), provide a principled approach for adapting the complexity of the model to the data. Such models are…

Machine Learning · Computer Science 2022-04-20 Or Dinari , Raz Zamir , John W. Fisher , Oren Freifeld

This paper describes how we successfully used the HPX programming model to port the DCA++ application on multiple architectures that include POWER9, x86, ARM v8, and NVIDIA GPUs. We describe the lessons we can learn from this experience as…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-10-21 Weile Wei , Arghya Chatterjee , Kevin Huck , Oscar Hernandez , Hartmut Kaiser

This paper presents efforts to improve the hierarchical parallelism of a two scale simulation code. Two methods to improve the GPU parallel performance were developed and compared. The first used the NVIDIA Multi-Process Service and the…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-15 Jacob Merson , Mark S. Shephard

Scalable classical simulation of quantum circuits is crucial for advancing quantum algorithm development and validating emerging hardware. This work focuses on performance enhancements through targeted low-level and NUMA-aware tuning on a…

Quantum Physics · Physics 2025-11-07 Ali Rezaei , Luc Jaulmes , Maria Bahna , Oliver Thomson Brown , Antonio Barbalace

Numba is a game-changing compiler for high-performance computing with Python. It produces machine code that runs outside of the single-threaded Python interpreter and that fully utilizes the resources of modern CPUs. This means support for…

Software Engineering · Computer Science 2023-05-17 Srinath Kailasa , Tingyu Wang , Lorena A. Barba , Timo Betcke

The popularity of neural networks (NNs) spans academia, industry, and popular culture. In particular, convolutional neural networks (CNNs) have been applied to many image based machine learning tasks and have yielded strong results. The…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-09-14 Matthew Moskewicz , Forrest Iandola , Kurt Keutzer

The emergence of symmetric multi-processing (SMP) systems with non-uniform memory access (NUMA) has prompted extensive research on process and data placement to mitigate the performance impact of NUMA on applications. However, existing…

Operating Systems · Computer Science 2025-02-19 Mohammad Siavashi , Alireza Sanaee , Mohsen Sharifi , Gianni Antichi

OpenCL, along with CUDA, is one of the main tools used to program GPGPUs. However, it allows running the same code on multi-core CPUs too, making it a rival for the long-established OpenMP. In this paper we compare OpenCL and OpenMP when…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-03-24 Kamran Karimi

This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…

Computational Physics · Physics 2018-03-06 S. S. Khrapov , S. A. Khoperskov , A. V. Khoperskov

Achieving efficient task parallelism on many-core architectures is an important challenge. The widely used GNU OpenMP implementation of the popular OpenMP parallel programming model incurs high overhead for fine-grained, short-running tasks…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-03-20 Wenyi Wang , Maxime Gonthier , Poornima Nookala , Haochen Pan , Ian Foster , Ioan Raicu , Kyle Chard

High resolution simulations of polar ice-sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth-system models for probabilistic sea-level projections. These simulations often require a massive amount of…

Computational Engineering, Finance, and Science · Computer Science 2022-04-12 Jerry Watkins , Max Carlson , Kyle Shan , Irina Tezaur , Mauro Perego , Luca Bertagna , Carolyn Kao , Matthew J. Hoffman , Stephen F. Price

Large scale cloud data analytics applications are often CPU bound. Most of these cycles are wasted: benchmarks written in C++ run 10-51 times faster than frameworks such as Naiad and Spark. However, calling faster implementations from those…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-06-08 Omid Mashayekhi , Hang Qu , Chinmayee Shah , Philip Levis

The current trend of multicore architectures on shared memory systems underscores the need of parallelism. While there are some programming model to express parallelism, thread programming model has become a standard to support these system…

Distributed, Parallel, and Cluster Computing · Computer Science 2010-12-13 D. T. Hasta , A. B. Mutiara