Accelerating Molecular Dynamics with the Lennard-Jones potential for FPGAs
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Accelerating Molecular Dynamics with the Lennard-Jones potential for FPGAs. / Thegler, Alberte; Johnsen, Carl Johannes; Skovhede, Kenneth; Vinter, Brian.
Proceedings - 2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021. IEEE, 2021.Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
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TY - GEN
T1 - Accelerating Molecular Dynamics with the Lennard-Jones potential for FPGAs
AU - Thegler, Alberte
AU - Johnsen, Carl Johannes
AU - Skovhede, Kenneth
AU - Vinter, Brian
N1 - Publisher Copyright: © 2021 IEEE.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - FPGA
KW - Lennard-Jones
KW - Molecular Dynamics Simulation
KW - Synchronous Message Exchange
UR - http://www.scopus.com/inward/record.url?scp=85116552649&partnerID=8YFLogxK
U2 - 10.1109/COPA51043.2021.9541435
DO - 10.1109/COPA51043.2021.9541435
M3 - Article in proceedings
AN - SCOPUS:85116552649
BT - Proceedings - 2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021
PB - IEEE
T2 - 2021 Concurrent Processes Architectures and Embedded Systems Conference, COPA 2021
Y2 - 25 April 2021 through 28 April 2021
ER -
ID: 282095449