Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation

Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation

A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor cluster. Coarse-grain parallelism was implemented by atomic decomposition and a fine-grained parallelism was exploited to perform matrix multiplicat...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Cluster computing 2012-09, Vol.15 (3), p.255-263
Hauptverfasser: Li, Hongjian, Sun, Shixin, Tang, Hong, Dou, Yusheng, Lo, Glenn V.
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Approximation
Communication
Computer Communication Networks
Computer Science
Computer simulation
Decomposition
Mathematical analysis
Molecular dynamics
Multiprocessing
Operating Systems
Processor Architectures
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor cluster. Coarse-grain parallelism was implemented by atomic decomposition and a fine-grained parallelism was exploited to perform matrix multiplications. This two-level parallelism efficiently enhances the speed of computations.
ISSN:1386-7857
1573-7543
DOI:10.1007/s10586-012-0217-8