2015 | OriginalPaper | Buchkapitel
4. Efficient Implementation of the Force Calculation in MD Simulations
verfasst von : Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
Erschienen in: Supercomputing for Molecular Dynamics Simulations
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Abstract
ls1 mardyn
is based on the so-called linked-cells algorithm, several difference facets of this approach are optimized. First, we present a newly developed sliding window traversal of the entire data structure which enables the seamless integration of new optimizations such as the vectorization of the Lennard-Jones-12-6 potential. Second, we describe and evaluate several variants of mapping this potential to today’s SIMD/vector hardware using intrinsics at the example of the Intel Xeon processor and the Intel Xeon Phi coprocessor, in dependence on the functionality offered by the hardware. This is done for single-center and as well for multicentered rigid-body molecules.