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Benchmarking molecular dynamics with OpenCL on many-core architectures

R. Halver, W. Homberg, G. Sutmann

Parallel Processing and Applied Mathematics, 10778, 244-253, (2018)

DOI: 10.1007/978-3-319-78054-2_23

Download: BibTEX

Molecular Dynamics (MD) is a widely used tool for simulations of particle systems with pair-wise interactions. Since large scale MD simulations are very demanding in computation time, parallelisation is an important factor. As in the current HPC environment different heterogeneous computing architectures are emerging, a benchmark tool for a representative number of these architectures is desirable. OpenCL as a platform-overarching standard provides the capabilities for such a benchmark. This paper describes the implementation of an OpenCL MD benchmark code and discusses the results achieved on different types of computing hardware.

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{"type":"inproceedings", "name":"r.halver201810", "author":"R. Halver and W. Homberg and G. Sutmann", "title":"Benchmarking molecular dynamics with OpenCL on manycore architectures", "journal":"Parallel Processing and Applied Mathematics", "volume":"10778", "OPTnumber":"", "OPTmonth":"10", "year":"2018", "OPTpages":"244-253", "OPTnote":"", "OPTkey":"Molecular Dynamics, OpenCL, shared memory parallelisation, many-core architectures", "DOI":"10.1007/978-3-319-78054-2_23"}
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