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Gromex :
Gromex : A scalable and versatile fast multipole method for biomolecular simulation
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Kohnke, B (author)
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Ullmann, T R (author)
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Beckmann, A (author)
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Kabadshow, I (author)
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Haensel, D (author)
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Morgenstern, L (author)
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Dobrev, P (author)
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Groenhof, G (author)
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Kutzner, C (author)
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- Hess, Berk (author)
- KTH,Science for Life Laboratory, SciLifeLab
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Dachsel, H (author)
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Grubmüller, H (author)
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(creator_code:org_t)
- 2020-07-31
- 2020
- English.
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In: Lecture Notes in Computational Science and Engineering. - Cham : Springer. ; , s. 517-543
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https://doi.org/10.1...
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Atomistic simulations
- Biomolecular Simulation
- C++ (programming language)
- Dissociation
- Electrostatics
- Fast Fourier transformations
- Fast multipole method
- High performance computing
- Molecular dynamics
- Molecular dynamics simulations
- Near-optimal performance
- Performance optimizations
- Program processors
Publication and Content Type
- vet (subject category)
- kap (subject category)
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- By the author/editor
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Kohnke, B
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Ullmann, T R
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Beckmann, A
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Kabadshow, I
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Haensel, D
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Morgenstern, L
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show more...
-
Dobrev, P
-
Groenhof, G
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Kutzner, C
-
Hess, Berk
-
Dachsel, H
-
Grubmüller, H
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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- Lecture Notes in ...
- By the university
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Royal Institute of Technology