Contribution to a conference proceedings

FZJ-2022-04438

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Systematic Literature Review of Data Exchange Strategies for Range-limited Particle Interactions

Werner, T. ; Kabadshow, I. (Corresponding author)FZJ* ; Werner, M.

2022
SCITEPRESS - Science and Technology Publications

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Please use a persistent id in citations: http://hdl.handle.net/2128/32457  doi:10.5220/0011144400003274

Abstract: Molecular dynamics simulations (MDS), no matter in which form, have always spent a lot of effort on the time-consuming part of direct particle-to-particle interactions (O(N 2 )). Even if the interaction radius of each particle is limited, it remains the most time-critical part, especially when increasing the number of compute nodes to calculate on. This Systematic Literature Review (SLR) focuses on the spatial decomposition approach to MDS and ways to optimize its data exchange. We gathered and compared available concepts related to range-limited interactions and investigated whether they show similarities and how those can be categorized. Based on the findings, we can summarize that all communication schemes are derived from the same basic idea, the so-called shift communication. The concepts differ in which data is communicated and how nodes calculate the forces between particle pairs. Two categories can be distinguished here: home-box-centric and neutral territory methods.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5112 - Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2022

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Database coverage:

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