Aarhus Universitets segl

Accelerating Molecular Dynamics with the Lennard-Jones potential for FPGAs

Publikation: Bidrag til bog/antologi/rapport/proceedingKonferencebidrag i proceedingsForskningpeer review

  • Alberte Thegler, Københavns Universitet
  • ,
  • Carl Johannes Johnsen, Københavns Universitet
  • ,
  • Kenneth Skovhede, Københavns Universitet
  • ,
  • Brian Vinter

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.

Titel2021 IEEE Concurrent Processes Architectures and Embedded Systems Virtual Conference (COPA)
Antal sider8
Udgivelsesårapr. 2021
ISBN (Elektronisk)9781728166834
StatusUdgivet - apr. 2021
Begivenhed2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021 - Virtual, San Diego, USA
Varighed: 25 apr. 202128 apr. 2021


Konference2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021
ByVirtual, San Diego

Se relationer på Aarhus Universitet Citationsformater

ID: 228453673