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We discuss the computational bottlenecks in molecular dynamics (MD) and describe the challenges in parallelizing the computation intensive tasks. We present a hybrid algorithm using MPI (Message Passing Interface) with OpenMP threads for…

Computational Physics · Physics 2015-07-28 Anirban Pal , Abhishek Agarwala , Soumyendu Raha , Baidurya Bhattacharya

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…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-10 Ali TehraniJamsaz , Alok Mishra , Akash Dutta , Abid M. Malik , Barbara Chapman , Ali Jannesari

This paper presents implementation details and empirical results for a hybrid message passing and shared memory paralleliziation of the adaptive integral method (AIM). AIM is implemented on a (near) petaflop supercomputing cluster of…

Computational Engineering, Finance, and Science · Computer Science 2010-10-08 Fangzhou Wei , Ali E. Yılmaz

In this paper we describe an autotuning tool for optimization of OpenMP applications on highly multicore and multithreaded architectures. Our work was motivated by in-depth performance analysis of scientific applications and synthetic…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-01-17 Jakub Katarzyński , Maciej Cytowski

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-16 James Vance , Zhen-Hao Xu , Nikita Tretyakov , Torsten Stuehn , Markus Rampp , Sebastian Eibl , Christoph Junghans , André Brinkmann

Despite the various research initiatives and proposed programming models, efficient solutions for parallel programming in HPC clusters still rely on a complex combination of different programming models (e.g., OpenMP and MPI), languages…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-08-16 Hervé Yviquel , Marcio Pereira , Emílio Francesquini , Guilherme Valarini , Gustavo Leite , Pedro Rosso , Rodrigo Ceccato , Carla Cusihualpa , Vitoria Dias , Sandro Rigo , Alan Souza , Guido Araujo

Hybrid MPI+threads programming is gaining prominence, but, in practice, applications perform slower with it compared to the MPI everywhere model. The most critical challenge to the parallel efficiency of MPI+threads applications is slow…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-06-30 Rohit Zambre , Aparna Chandramowlishwaran

We present PPT-Multicore, an analytical model embedded in the Performance Prediction Toolkit (PPT) to predict parallel application performance running on a multicore processor. PPT-Multicore builds upon our previous work towards a multicore…

Clusters of SMP nodes provide support for a wide diversity of parallel programming paradigms. Combining both shared memory and message passing parallelizations within the same application, the hybrid MPI-OpenMP paradigm is an emerging trend…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-11-13 Truong Vinh Truong Duy , Katsuhiro Yamazaki , Kosai Ikegami , Shigeru Oyanagi

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-06-26 Hasan Metin Aktulga , Christopher Knight , Paul Coffman , Kurt A. O'Hearn , Tzu-Ray Shan , Wei Jiang

In the high performance computing (HPC) domain, performance variability is a major scalability issue for parallel computing applications with heavy synchronization and communication. In this paper, we present an experimental performance…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-11-10 Minyu Cui , Nikela Papadopoulou , Miquel Pericàs

OpenMP is the de facto API for parallel programming in HPC applications. These programs are often computed in data centers, where energy consumption is a major issue. Whereas previous work has focused almost entirely on performance, we here…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-09-12 Henrik Valter , Axel Karlsson , Miquel Pericàs

We evaluate optimized parallel sparse matrix-vector operations for two representative application areas on widespread multicore-based cluster configurations. First the single-socket baseline performance is analyzed and modeled with respect…

Performance · Computer Science 2012-03-01 Gerald Schubert , Georg Hager , Holger Fehske , Gerhard Wellein

R has become a cornerstone of scientific and statistical computing due to its extensive package ecosystem, expressive syntax, and strong support for reproducible analysis. However, as data sizes and computational demands grow, native R…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-13 Xiran Zhang , Javier Conejero , Sameh Abdulah , Jorge Ejarque , Ying Sun , Rosa M. Badia , David E. Keyes , Marc G. Genton

OpenMP has been the de facto standard for single node parallelism for more than a decade. Recently, asynchronous many-task runtime (AMT) systems have increased in popularity as a new programming paradigm for high performance computing…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-02-20 Tianyi Zhang , Shahrzad Shirzad , Bibek Wagle , Adrian S. Lemoine , Patrick Diehl , Hartmut Kaiser

Parallel task-based programming models, like OpenMP, allow application developers to easily create a parallel version of their sequential codes. The standard OpenMP 4.0 introduced the possibility of describing a set of data dependences per…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-09-09 Jaume Bosch , Carlos Álvarez , Daniel Jiménez-González , Xavier Martorell , Eduard Ayguadé

While parallelism remains the main source of performance, architectural implementations and programming models change with each new hardware generation, often leading to costly application re-engineering. Most tools for performance…

Programming Languages · Computer Science 2022-07-04 William S. Moses , Ivan R. Ivanov , Jens Domke , Toshio Endo , Johannes Doerfert , Oleksandr Zinenko

MPI applications matter. However, with the advent of many-core processors, traditional MPI applications are challenged to achieve satisfactory performance. This is due to the inability of these applications to respond to load imbalances, to…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-12-20 Jan Ciesko , Pedro J. Martínez-Ferrer , Raúl Peñacoba Veigas , Xavier Teruel , Vicenç Beltran

The emergence of multicore and manycore processors is set to change the parallel computing world. Applications are shifting towards increased parallelism in order to utilise these architectures efficiently. This leads to a situation where…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-04-01 Ashkan Tousimojarad , Wim Vanderbauwhede

This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-06-19 Nizar ALHafez , Ahmad Kurdi