Abstract
The ubiquity of heterogeneous systems facilitates the exploitation of scientific problems, such as molecular dynamics simulators, but their highly optimized codes for multi-core HPC architectures complicates porting. In this work, EngineCL is extended to enable efficient co-execution of molecular dynamics kernels. Contributions include support for a new execution core and a hybrid co-execution mode, solving the problems encountered when running only with OpenCL-based technologies. Experimental evaluation shows improvements in all the kernels studied, obtaining on average speedups of up to 1.38 in performance and 1.60 in energy efficiency over the current optimized version.
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Acknowledgments
The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, the author gratefully acknowledges the support of the SPMT Department of the HLRS. Moreover, this work has also been supported by the Spanish Ministry of Education (FPU16/ 03299 grant), the Spanish Science and Technology Commission under contract PID2019-105660RB-C22 and the European HiPEAC Network of Excellence.
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Nozal, R., Niethammer, C., Gracia, J., Bosque, J.L. (2022). Feasibility Study of Molecular Dynamics Kernels Exploitation Using EngineCL. In: Chaves, R., et al. Euro-Par 2021: Parallel Processing Workshops. Euro-Par 2021. Lecture Notes in Computer Science, vol 13098. Springer, Cham. https://doi.org/10.1007/978-3-031-06156-1_11
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