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Finite element schemes based on discontinuous Galerkin methods possess features amenable to massively parallel computing accelerated with general purpose graphics processing units (GPUs). However, the computational performance of such…

Computational Physics · Physics 2016-04-20 Axel Modave , Amik St-Cyr , Tim Warburton

We report on the performance of our cold-dark matter cosmological N-body simulation which was carried out concurrently using supercomputers across the globe. We ran simulations on 60 to 750 cores distributed over a variety of supercomputers…

Distributed, Parallel, and Cluster Computing · Computer Science 2011-01-25 Derek Groen , Simon Portegies Zwart , Tomoaki Ishiyama , Junichiro Makino

We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-05-16 Carsten Kutzner , Christian Kniep , Austin Cherian , Ludvig Nordstrom , Helmut Grubmüller , Bert L. de Groot , Vytautas Gapsys

Astrophysical research in recent decades has made significant progress thanks to the availability of various $N$-body simulation techniques. With the rapid development of high-performance computing technologies, modern simulations have been…

Instrumentation and Methods for Astrophysics · Physics 2015-10-07 Maxwell Xu Cai , Yohai Meiron , M. B. N. Kouwenhoven , Paulina Assmann , Rainer Spurzem

We introduce galmoss, a python-based, torch-powered tool for two-dimensional fitting of galaxy profiles. By seamlessly enabling GPU parallelization, galmoss meets the high computational demands of large-scale galaxy surveys, placing galaxy…

Grid space partitioning is a technique to speed up queries to graphics databases. We present a parallel grid construction algorithm which can efficiently construct a structured grid on GPU hardware. Our approach is substantially faster than…

Graphics · Computer Science 2024-03-19 Vasco Costa , João M. Pereira , Joaquim Jorge

Direct gravitational simulations of n-body systems have a time complexity O(n^2), which gets computationally expensive as the number of bodies increases. Distributing this workload to multiple cores significantly speeds up the computation…

Earth and Planetary Astrophysics · Physics 2022-08-30 Dhananjay Saikumar

Real-time large-scale crowd simulations with realistic behavior, are important for many application areas. On CPUs, the ORCA pedestrian steering model is often used for agent-based pedestrian simulations. This paper introduces a technique…

Robotics · Computer Science 2019-08-28 John Charlton , Luis Rene Montana Gonzalez , Steve Maddock , Paul Richmond

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

The modern trend in High-Performance Computing (HPC) involves the use of accelerators such as Graphics Processing Units (GPUs) alongside Central Processing Units (CPUs) to speed up numerical operations in various applications. Leading…

Mathematical Software · Computer Science 2025-07-25 Giulio Malenza , Giovanni Stabile , Filippo Spiga , Robert Birke , Marco Aldinucci

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available…

Computational Physics · Physics 2013-09-02 Xavier Andrade , Alán Aspuru-Guzik

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

I compare various popular and unpopular techniques for simulating large collisionless stellar systems. I give a quantitative comparison of the raw cpu times required for five separate codes, including tree codes and basis function…

Astrophysics · Physics 2008-02-03 J A Sellwood

GROMACS is a widely-used molecular dynamics software package with a focus on performance, portability, and maintainability across a broad range of platforms. Thanks to its early algorithmic redesign and flexible heterogeneous…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-09-26 Andrey Alekseenko , Szilárd Páll , Erik Lindahl

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

In Astrophysics, the identification of candidate Globular Clusters through deep, wide-field, single band HST images, is a typical data analytics problem, where methods based on Machine Learning have revealed a high efficiency and…

Instrumentation and Methods for Astrophysics · Physics 2017-10-12 Giuseppe Angora , Massimo Brescia , Giuseppe Riccio , Stefano Cavuoti , Maurizio Paolillo , Thomas H. Puzia

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…

Computational Physics · Physics 2023-06-14 Abhiraj Sharma , Alfredo Metere , Phanish Suryanarayana , Lucas Erlandson , Edmond Chow , John E. Pask

Astrophysical simulations are computation, memory, and thus energy intensive, thereby requiring new hardware advances for progress. Stony Brook University recently expanded its computing cluster "SeaWulf" with an addition of 94 new nodes…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-08-30 Joshua Martin , Catherine Feldman , Eva Siegmann , Tony Curtis , David Carlson , Firat Coskun , Daniel Wood , Raul Gonzalez , Robert J. Harrison , Alan C. Calder

This paper proposes a fast system technology co-optimization (STCO) framework that optimizes power, performance, and area (PPA) for next-generation IC design, addressing the challenges and opportunities presented by novel materials and…

Emerging Technologies · Computer Science 2024-10-31 Tianliang Ma , Guangxi Fan , Xuguang Sun , Zhihui Deng , Kainlu Low , Leilai Shao

Real-world node embedding applications often contain hundreds of billions of edges with high-dimension node features. Scaling node embedding systems to efficiently support these applications remains a challenging problem. In this paper we…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-08-19 Wanjing Wei , Yangzihao Wang , Pin Gao , Shijie Sun , Donghai Yu