Accelerating Molecular Dynamics with the Lennard-Jones potential for FPGAs

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

The requirements for more advanced, longer, and more precise molecular dynamics simulations are greater than ever. Even though we are better at optimizing and have more computational power than previously, there is also a continuing need to make simulations even faster, more reliable, and cheaper to run. In this paper, we are presenting a method for running a molecular dynamics simulation on an FPGA device by using Synchronous Message Exchange. The molecular dynamics simulation presented in this paper is a basic simulation using the Lennard-Jones potential. It is a work in progress, but the results are promising compared to a Python implementation using matrix calculations. We present a proof of concept of an initial solution and its performance provides results that make us believe that a full molecular dynamics implementation would be feasible and competitive.

Original languageEnglish
Title of host publicationProceedings - 2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021
Number of pages8
PublisherIEEE
Publication date2021
ISBN (Electronic)9781728166834
DOIs
Publication statusPublished - 2021
Event2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021 - Virtual, San Diego, United States
Duration: 25 Apr 202128 Apr 2021

Conference

Conference2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021
LandUnited States
ByVirtual, San Diego
Periode25/04/202128/04/2021

Bibliographical note

Publisher Copyright:
© 2021 IEEE.

    Research areas

  • FPGA, Lennard-Jones, Molecular Dynamics Simulation, Synchronous Message Exchange

ID: 282095449