Parallelization of molecular dynamics code

Author

Duggal, Vibhuti ; Subrahmanyam, D.N.V.R. ; Mishra, Goutam ; Bhatt, K. ; Kalmady, Rajesh

Author_Institution

Comput. Div., Bhabha Atomic Res. Centre, Mumbai, India

fYear

2013

fDate

21-23 Feb. 2013

Firstpage

1

Lastpage

5

Abstract

Different parallel programming paradigms were explored to parallelize the MD-ILAC[1][2][3][4] (Molecular Dynamics for Interaction of Laser with Atomic Clusters). MD-ILAC is a 3 dimensional, relativistic molecular dynamic code to simulate the interaction of intense lasers with atomic clusters. It can simulate the interaction dynamics of various gaseous clusters. Molecular Dynamics approach is especially suited to study this problem, as an atomic cluster is a collection of a few particles. In this paper, we present a comparative study of performance achieved by parallelizing this program using different parallel processing paradigms.

Keywords

application program interfaces; atomic clusters; message passing; molecular dynamics method; parallel architectures; parallel programming; physics computing; CUDA implementations; MD-ILAC parallelization; MPI; Molecular Dynamics for Interaction of Laser with Atomic Clusters; OpenMP; gaseous clusters; molecular dynamics code parallelization; parallel processing paradigms; parallel programming paradigms; Atom lasers; Atomic beams; Atomic measurements; Force; Graphics processing units; Instruction sets; Vectors; CUDA; MPI; Molecular Dynamics; OpenMP;

fLanguage

English

Publisher

ieee

Conference_Titel

Parallel Computing Technologies (PARCOMPTECH), 2013 National Conference on

Conference_Location

Bangalore

Print_ISBN

978-1-4799-1589-7

Type

conf

DOI

10.1109/ParCompTech.2013.6621390

Filename

6621390