Efficiency of classical molecular dynamics algorithms on supercomputing hardware

MaRDI QIDQ2827943zbMATH OpenFDO

Authors Grigory S. Smirnov, Vladimir V. Stegailov

Publication date 21 October 2016

Published in Matematicheskoe Modelirovanie (Search for Journal in Brave)

Full work available at URL http://mathnet.ru/eng/mm3732

zbMATH Keywords

algorithms for computer arithmeticalgorithms for specific classes of architecturescomplexity and performance of numerical algorithmsLAMMPSquantum algorithms and complexity

Mathematics Subject Classification ID

Numerical algorithms for computer arithmetic, etc. (65Y04) Numerical algorithms for specific classes of architectures (65Y10) Complexity and performance of numerical algorithms (65Y20) Quantum algorithms and complexity in the theory of computing (68Q12)

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Cited in

(1)

• Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers

Describes a project that uses

Uses Software

• LAMMPS

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