Parallelization of molecular dynamics code

V Duggal, D N V R Subrahmanyam,G P Mishra,Kislay Bhatt,Rajesh Kalmady

Parallel Computing Technologies（2013）

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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.

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Key words

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,cuda,molecular dynamics

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