Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers

DOI10.1016/S0010-4655(00)00077-1zbMath1002.81056OpenAlexW2041782224MaRDI QIDQ1578181

D. A. Yarne, Adam L. Hughes, Glenn J. Martyna, Shane O. Samuelson, Mark E. Tuckerman

Publication date: 7 January 2003

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00077-1

zbMATH Keywords

quantum many-body systemsbiomolecular systemschemically reactive systemsisotope effects on enzymatic reactionsmultilevel-parallel methods

Mathematics Subject Classification ID

Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items

Complexities in modeling of heterogeneous catalytic reactions, SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems, SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters, A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations, Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms

Uses Software

• OOMPAA