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Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…

Computational Physics · Physics 2021-02-02 Iuliana Marin , Nicolae Goga , Maria Goga

Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…

Soft Condensed Matter · Physics 2007-05-23 Michael Patra , Marja T. Hyvonen , Emma Falck , Mohsen Sabouri-Ghomi , Ilpo Vattulainen , Mikko Karttunen

We investigate the energy efficiency of a library designed for parallel computations with sparse matrices. The library leverages high-performance, energy-efficient Graphics Processing Unit (GPU) accelerators to enable large-scale scientific…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-04-16 Massimo Bernaschi , Alessandro Celestini , Pasqua D'Ambra , Giorgio Richelli

Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones.…

Computational Physics · Physics 2017-06-27 Zheyong Fan , Wei Chen , Ville Vierimaa , Ari Harju

Discovering causal relationships from observational data is a crucial problem and it has applications in many research areas. The PC algorithm is the state-of-the-art constraint based method for causal discovery. However, runtime of the PC…

Artificial Intelligence · Computer Science 2016-11-11 Thuc Duy Le , Tao Hoang , Jiuyong Li , Lin Liu , Huawen Liu

For a deep learning model, efficient execution of its computation graph is key to achieving high performance. Previous work has focused on improving the performance for individual nodes of the computation graph, while ignoring the…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-07-26 Linpeng Tang , Yida Wang , Theodore L. Willke , Kai Li

Single-cell sequencing technologies reveal cellular heterogeneity at high resolution, advancing our understanding of biological complexity. As datasets start to scale to tens of millions of cells, computational workflows face substantial…

The PC algorithm is the state-of-the-art algorithm for causal structure discovery on observational data. It can be computationally expensive in the worst case due to the conditional independence tests are performed in an…

Machine Learning · Computer Science 2021-09-13 Kai Zhang , Chao Tian , Kun Zhang , Todd Johnson , Xiaoqian Jiang

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

We describe the first parallel implementation of an adaptive particle-particle, particle-mesh code with smoothed particle hydrodynamics. Parallelisation of the serial code, ``Hydra'', is achieved by using CRAFT, a Cray proprietary language…

Astrophysics · Physics 2009-10-30 F. R. Pearce , H. M. P. Couchman

Graphics Processing Unit, or GPUs, have been successfully adopted both for graphic computation in 3D applications, and for general purpose application (GP-GPUs), thank to their tremendous performance-per-watt. Recently, there is a big…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-10-03 Paolo Burgio

Genetic Programming (GP) is a computationally intensive technique which also has a high degree of natural parallelism. Parallel computing architectures have become commonplace especially with regards Graphics Processing Units (GPU). Hence,…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-01-05 Darren M. Chitty

Graphics Processing Units (GPUs) are now powerful and flexible systems adapted and used for other purposes than graphics calculations (General Purpose computation on GPU -- GPGPU). We present here a prototype to be integrated into…

Distributed, Parallel, and Cluster Computing · Computer Science 2007-06-13 Sylvain Collange , Marc Daumas , David Defour

In this paper, we present a novel massively parallel algorithm for accelerating the decision tree building procedure on GPUs (Graphics Processing Units), which is a crucial step in Gradient Boosted Decision Tree (GBDT) and random forests…

Machine Learning · Statistics 2017-06-27 Huan Zhang , Si Si , Cho-Jui Hsieh

We present a single-node, multi-GPU programmable graph processing library that allows programmers to easily extend single-GPU graph algorithms to achieve scalable performance on large graphs with billions of edges. Directly using the…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-03-02 Yuechao Pan , Yangzihao Wang , Yuduo Wu , Carl Yang , John D. Owens

Astrophysical Challenges which demand the solution of the one million (or more) gravitating body problem are briefly discussed for the fields of cosmology, galactic nuclei and globular star clusters. Results from the classical three-body…

Astrophysics · Physics 2016-11-23 R. Spurzem , A. Kugel

Graph algorithms and techniques are increasingly being used in scientific and commercial applications to express relations and explore large data sets. Although conventional or commodity computer architectures, like CPU or GPU, can compute…

Hardware Architecture · Computer Science 2017-07-03 Michel A. Kinsy , Rashmi S. Agrawal , Hien D. Nguyen

This paper presents an octree construction method, called Cornerstone, that facilitates global domain decomposition and interactions between particles in mesh-free numerical simulations. Our method is based on algorithms developed for 3D…

Instrumentation and Methods for Astrophysics · Physics 2023-07-14 Sebastian Keller , Aurélien Cavelan , Rubén Cabezon , Lucio Mayer , Florina M. Ciorba

We propose, implement, and experimentally evaluate a runtime middleware to support high-throughput execution on hybrid cluster machines of large-scale analysis applications. A hybrid cluster machine consists of computation nodes which have…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-09-18 George Teodoro , Tony Pan , Tahsin M. Kurc , Jun Kong , Lee A. D. Cooper , Joel H. Saltz

Physical computing is a technology utilizing the nature of electronic devices and circuit topology to cope with computing tasks. In this paper, we propose an active circuit network to implement multi-scale Gaussian filter, which is also…

Computer Vision and Pattern Recognition · Computer Science 2014-08-12 Yi Li , Qi Wei , Fei Qiao , Huazhong Yang
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