Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations

DOI10.1016/J.CPC.2013.01.008zbMath1302.82004arXiv1211.3892OpenAlexW2064473083MaRDI QIDQ483888

Topi Siro, Zheyong Fan, Ari Harju

Publication date: 17 December 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1211.3892

zbMATH Keywords

Green-Kubo formulaperformance evaluationmolecular dynamics simulationthermal conductivitygraphics processing unit\texttt{CUDA}optimized algorithm

Mathematics Subject Classification ID

Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Complexity and performance of numerical algorithms (65Y20) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (1)

Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene

Uses Software

• CUDA

This page was built for publication: Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations