Abstract
This chapter describes how the computational kernel of MD simulations, the force calculation between particles, can be mapped to different kinds of hardware by applying minimal changes to the software. Since 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.
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Heinecke, A., Eckhardt, W., Horsch, M., Bungartz, HJ. (2015). Efficient Implementation of the Force Calculation in MD Simulations. In: Supercomputing for Molecular Dynamics Simulations. SpringerBriefs in Computer Science. Springer, Cham. https://doi.org/10.1007/978-3-319-17148-7_4
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