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2019 | OriginalPaper | Chapter

Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O

Authors : Nikolay Kondratyuk, Grigory Smirnov, Vladimir Stegailov

Published in: Supercomputing

Publisher: Springer International Publishing

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Abstract

In this paper, we compare different GPU accelerators and algorithms for classical molecular dynamics using LAMMPS and GROMACS codes. BigDFT is considered as an example of the modern ab initio code that implements the density functional theory algorithms in the wavelet basis and uses effectively GPU acceleration. Efficiency of distributed storage managed by the BeeGFS parallel file system is analysed with respect to saving of large molecular-dynamics trajectories. Results have been obtained using the Desmos supercomputer in JIHT RAS.

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previous chapter Examination of Clastic Oil and Gas Reservoir Rock Permeability Modeling by Molecular Dynamics Simulation Using High-Performance Computing
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Metadata
Title
Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O
Authors
Nikolay Kondratyuk
Grigory Smirnov
Vladimir Stegailov
Copyright Year
2019
Book
Supercomputing

Print ISBN: 978-3-030-05806-7

Electronic ISBN: 978-3-030-05807-4

Copyright Year: 2019

DOI
https://doi.org/10.1007/978-3-030-05807-4_19

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