Journal Article

FZJ-2018-02543

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL

Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*

2018
Springer Science + Business Media B.V Dordrecht [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/18243  doi:10.1007/s11227-017-2232-2

Abstract: Classical molecular dynamics simulation for atomistic systems is implemented in OpenCL and benchmarked on a variety of different hardware platforms. Modifying the number of particles and system size in the study provides insight into characteristics of parallel compute platforms, where latency, data transfer, memory access characteristics and compute intense work can be identified as fingerprints in benchmark runs. Data layouts are compared, for which the access of structure-of-arrays shows best performance in most cases. It is demonstrated that function portability can be achieved straightforwardly with OpenCL, while performance portability lacks behind as various architectures strongly depend on specific vectorisation optimisation.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2018

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Database coverage:
; ; Current Contents - Engineering, Computing and Technology ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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