Domain-decomposition parallelization for molecular dynamics algorithm with short-ranged potentials on Epiphany architecture

DOI10.1134/S1995080218090159zbMath1483.65246OpenAlexW2909911732WikidataQ128620780 ScholiaQ128620780MaRDI QIDQ669514

Vladimir V. Stegailov, V. S. Nikol'skij

Publication date: 15 March 2019

Published in: Lobachevskii Journal of Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1134/s1995080218090159

zbMATH Keywords

optimizationLennard-Jones potentialatomistic modellingEpiphanyOpenSHMEM

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Numerical methods for initial value problems involving ordinary differential equations (65L05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Numerical algorithms for specific classes of architectures (65Y10)

Uses Software

• OpenSHMEM

Cites Work

• Fast parallel algorithms for short-range molecular dynamics
• Are Gauss-Legendre methods useful in molecular dynamics?
• Stochastic theory of the classical molecular dynamics method
• Explicit Symplectic Integrators Using Hessian--Vector Products

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