GROMEX : A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation
Kohnke, B., Ullmann, T. R., Beckmann, A., Kabadshow, I., Haensel, D., Morgenstern, L., Dobrev, P., Groenhof, G., Kutzner, C., Hess, B., Dachsel, H., & Grubmüller, H. (2020). GROMEX : A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation. In H. Bungartz, S. Reiz, B. Uekermann, P. Neumann, & W. Nagel (Eds.), Software for Exascale Computing - SPPEXA 2016-2019 (pp. 517-543). Springer International Publishing. Lecture Notes in Computational Science and Engineering, 136. https://doi.org/10.1007/978-3-030-47956-5_17
Julkaistu sarjassa
Lecture Notes in Computational Science and EngineeringTekijät
Päivämäärä
2020Tekijänoikeudet
© The Author(s) 2020
Atomistic simulations of large biomolecular systems with chemical variability such as constant pH dynamic protonation offer multiple challenges in high performance computing. One of them is the correct treatment of the involved electrostatics in an efficient and highly scalable way. Here we review and assess two of the main building blocks that will permit such simulations: (1) An electrostatics library based on the Fast Multipole Method (FMM) that treats local alternative charge distributions with minimal overhead, and (2) A $λ$-dynamics module working in tandem with the FMM that enables various types of chemical transitions during the simulation. Our $λ$-dynamics and FMM implementations do not rely on third-party libraries but are exclusively using C++ language features and they are tailored to the specific requirements of molecular dynamics simulation suites such as GROMACS. The FMM library supports fractional tree depths and allows for rigorous error control and automatic performance optimization at runtime. Near-optimal performance is achieved on various SIMD architectures and on GPUs using CUDA. For exascale systems, we expect our approach to outperform current implementations based on Particle Mesh Ewald (PME) electrostatics, because FMM avoids the communication bottlenecks caused by the parallel fast Fourier transformations needed for PME.
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Julkaisija
Springer International PublishingEmojulkaisun ISBN
978-3-030-47955-8Kuuluu julkaisuun
Software for Exascale Computing - SPPEXA 2016-2019ISSN Hae Julkaisufoorumista
1439-7358Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/41682536
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Lisätietoja rahoituksesta
This work is supported by the German Research Foundation (DFG) Cluster of excellence Multiscale Imaging and under the DFG priority programme 1648 Software for Exascale Computing (SPPEXA).Lisenssi
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