Abstract
In the research field of virtual reactor, the study of materials is one of the most significant issues, and in the research of materials irradiation effect, Molecular Dynamics (MD) is the widely used method. In this paper, the existing Crystal-MD simulation program has been tested in a homogeneous way on the platform of Tianhe-2 supercomputer, and the program has also been rewritten according to the heterogeneous multi-core architecture of Tianhe-2, and finally tested on the Tianhe-2 platform. Our experimentation results show that homogeneous Crystal-MD simulation program has a good expansion on Tianhe-2 and with the same number of nodes, the heterogeneous program is more efficient than the homogeneous one.
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Acknowledgments
This work was supported by the National Key R&D Program of China (2017YFB0202003, 2017YFB0202104).
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Li, J., Zhang, K., Wei, P., Wang, J., Hu, C. (2019). The Performance Test and Optimization of Crystal-MD Program on Tianhe-2. In: Hu, C., Yang, W., Jiang, C., Dai, D. (eds) High-Performance Computing Applications in Numerical Simulation and Edge Computing. HPCMS HiDEC 2018 2018. Communications in Computer and Information Science, vol 913. Springer, Singapore. https://doi.org/10.1007/978-981-32-9987-0_13
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DOI: https://doi.org/10.1007/978-981-32-9987-0_13
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