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The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…

Computational Physics · Physics 2020-10-28 Szilárd Páll , Artem Zhmurov , Paul Bauer , Mark Abraham , Magnus Lundborg , Alan Gray , Berk Hess , Erik Lindahl

This paper presents two conceptually simple methods for parallelizing a Parallel Tempering Monte Carlo simulation in a distributed volunteer computing context, where computers belonging to the general public are used. The first method uses…

Distributed, Parallel, and Cluster Computing · Computer Science 2011-03-31 Kamran Karimi , Neil G. Dickson , Firas Hamze

We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…

Materials Science · Physics 2011-03-08 Christian R. Trott , Lars Winterfeld , Paul S. Crozier

Simulators are a primary tool in computer architecture research but are extremely computationally intensive. Simulating modern architectures with increased core counts and recent workloads can be challenging, even on modern hardware. This…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-27 Rodrigo Huerta , Antonio González

Modeling of collisionless galactic systems is based on the N-body model, which requires large computational resources due to the long-range nature of gravitational forces. The most common method for calculating gravity is the TreeCode…

Computational Physics · Physics 2024-12-03 Nikolay M. Kuzmin , Danila S. Sirotin , Alexander V. Khoperskov

Due to their highly parallel multi-cores architecture, GPUs are being increasingly used in a wide range of computationally intensive applications. Compared to CPUs, GPUs can achieve higher performances at accelerating the programs'…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-10-05 Frédéric Magoulès , Abal-Kassim Cheik Ahamed , Alban Desmaison , Jean-Christophe Léchenet , François Mayer , Haifa Ben Salem , Thomas Zhu

With the rapid advancement of Artificial Intelligence, the Graphics Processing Unit (GPU) has become increasingly essential across a growing number of safety-critical application domains. Applying a GPU is indispensable for parallel…

Operating Systems · Computer Science 2026-02-25 Yuanhai Zhang , Songyang He , Ruizhe Gou , Mingyue Cui , Boyang Li , Shuai Zhao , Kai Huang

The latest Graphics Processing Units (GPUs) are reported to reach up to 200 billion floating point operations per second (200 Gflops) and to have price performance of 0.1 cents per M flop. These facts raise great interest in the…

Graphics · Computer Science 2016-08-31 S. Tomov , M. McGuigan , R. Bennett , G. Smith , J. Spiletic

One of the current challenges in physically-based simulations, and, more specifically, fluid simulations, is to produce visually appealing results at interactive rates, capable of being used in multiple forms of media. In recent times, a…

Graphics · Computer Science 2024-04-17 Pedro Centeno , João Madeiras Pereira

The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological…

Computational Engineering, Finance, and Science · Computer Science 2013-10-01 Daniela Besozzi , Giulio Caravagna , Paolo Cazzaniga , Marco Nobile , Dario Pescini , Alessandro Re

The cryosphere plays a significant role in Earth's climate system. Therefore, an accurate simulation of sea ice is of great importance to improve climate projections. To enable higher resolution simulations, graphics processing units (GPUs)…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-02-29 Robert Jendersie , Christian Lessig , Thomas Richter

Witnessing the advancing scale and complexity of chip design and benefiting from high-performance computation technologies, the simulation of Very Large Scale Integration (VLSI) Circuits imposes an increasing requirement for acceleration…

Data Structures and Algorithms · Computer Science 2023-04-27 Weijie Fang , Yanggeng Fu , Jiaquan Gao , Longkun Guo , Gregory Gutin , Xiaoyan Zhang

Dynamic parallelism on GPUs allows GPU threads to dynamically launch other GPU threads. It is useful in applications with nested parallelism, particularly where the amount of nested parallelism is irregular and cannot be predicted…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-01-11 Mhd Ghaith Olabi , Juan Gómez Luna , Onur Mutlu , Wen-mei Hwu , Izzat El Hajj

We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-04-19 Jinghai He , Haoyu Liu , Yuhang Wu , Zeyu Zheng , Tingyu Zhu

Analysis of processing time and similarity of images generated between CPU and GPU architectures and sequential and parallel programming. For image processing a computer with AMD FX-8350 processor and an Nvidia GTX 960 Maxwell GPU was used,…

Manufacturers have been developing new graphics processing unit (GPU) nodes with large capacity, high bandwidth memory and very high bandwidth intra-node interconnects. This enables moving large amounts of data between GPUs on the same node…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-11-29 Mino Woo , Terry Jordan , Tarak Nandi , Jean Francois Dietiker , Christopher Guenther , Dirk Van Essendelft

Algorithms for finding minimum or bounded vertex covers in graphs use a branch-and-reduce strategy, which involves exploring a highly imbalanced search tree. Prior GPU solutions assign different thread blocks to different sub-trees, while…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-12-29 Hussein Amro , Basel Fakhri , Amer E. Mouawad , Izzat El Hajj

We discuss the efficiency of parallelization on graphical processing units (GPUs) for the simulation of the one dimensional Potts model with long range interactions via parallel tempering. We investigate the behaviour of some thermodynamic…

Statistical Mechanics · Physics 2015-06-17 A. Boer

Solvent-mediated hydrodynamic interactions between colloidal particles can significantly alter their dynamics. We discuss the implementation of Stokesian dynamics in leading approximation for streaming processors as provided by the compute…

Computational Physics · Physics 2012-09-12 Michael Kopp , Felix Höfling

We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD algorithms suitable for…

Other Condensed Matter · Physics 2008-09-10 J. A. van Meel , A. Arnold , D. Frenkel , S. F. Portegies Zwart , R. G. Belleman