MD-Bench: A performance-focused prototyping harness for state-of-the-art short-range molecular dynamics algorithms-Reference-Cited by-同舟云学术

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MD-Bench: A performance-focused prototyping harness for state-of-the-art short-range molecular dynamics algorithms

Published:2023-12 Issue: Volume:149 Page:25-38
ISSN:0167-739X
Container-title:Future Generation Computer Systems
language:en
Short-container-title:Future Generation Computer Systems

Author:

Ravedutti Lucio Machado Rafael,Eitzinger Jan,Laukemann Jan,Hager Georg,Köstler Harald,Wellein Gerhard

Funder

Deutsche Forschungsgemeinschaft

Sheikh Bahaei National High Performance Computing Center, Isfahan University of Technology

Friedrich-Alexander-Universität Erlangen-Nürnberg

Publisher

Elsevier BV

Subject

Computer Networks and Communications,Hardware and Architecture,Software

Reference23 articles.

1. New method for searching for neighbors in molecular dynamics computations;Quentrec;J. Comput. Phys.,1973

2. Loup: Computer experiments on classical fluids. I. Thermodynamical properties of lennard-jones molecules;Verlet;Phys. Rev.,1967

3. A flexible algorithm for calculating pair interactions on SIMD architectures;Páll;Comput. Phys. Comm.,2013

4. Tackling exascale software challenges in molecular dynamics simulations with GROMACS;Páll,2015

5. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers;Abraham;SoftwareX,2015

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