MPI in TROVE: calculating high temperature line lists for large polyatomic molecules

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• Arjen Tamerus, UIS, University of Cambridge
• Wednesday 16 October 2019, 13:00-14:00
• JJ Thomson Seminar Room, Maxwell Centre, Cavendish Laboratory.

If you have a question about this talk, please contact Jeffrey Salmond.

TROVE is used to calculate high-temperature spectral line lists for large, polyatomic molecules. It was originally designed for large shared-memory supercomputers, but due to the exponential growth of problem sizes for bigger molecules these systems are no longer sufficient, especially in terms of available memory. In this talk I will demonstrate how I ported the code to MPI to make use of scalable commodity-hardware clusters, making larger simulations possible and simultaneously reducing time-to-science through significantly improved performance.

This talk is part of the RSE Seminars series.

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