Simulation of diffusion in dense molecular systems on ARUZ – Massively-parallel FPGA-based machine
In this paper, the implementation of a molecular diffusion model named Dynamic Lattice Liquid (DLL) is discussed. Two algorithms, sequential and parallel, implementing this model are examined. The presented theoretical considerations indicate some limitations of the sequential approach. The proposed...
Saved in:
Published in | Computer physics communications Vol. 283; p. 108591 |
---|---|
Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.02.2023
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | In this paper, the implementation of a molecular diffusion model named Dynamic Lattice Liquid (DLL) is discussed. Two algorithms, sequential and parallel, implementing this model are examined. The presented theoretical considerations indicate some limitations of the sequential approach. The proposed parallel algorithm overcomes these limitations, but it requires dedicated hardware. An example of such hardware, the FPGA-based HPC system named ARUZ, is presented. |
---|---|
ISSN: | 0010-4655 1879-2944 |
DOI: | 10.1016/j.cpc.2022.108591 |