Parallel Algorithms for Molecular Dynamics Simulation of Irradiation Effects in Crystals

Issue title: Applications Analysis

Article type: Research Article

Authors: GLIKMAN, ELI | IOFFE, LUDMILA | KELSON, ITZHAK | PINTER, SHLOMIT S.

Affiliations: School of Physics and Astronomy, The Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel; E-mail: glikman@aristo.tau.ac.il and kelson@plato.tau.ac.il | Department of Electrical Engineering Technion – Israel Institute of Technology, Haifa 32000, Israel; E-mail: ludmila@csc.cs.technion.ac.il and shlomit@ee.technion.ac.il

Abstract: We present new parallel algorithms for solving the problem of many body interactions in molecular dynamics (MD). Such algorithms are essential in the simulation of irradiation effects in crystals, where the high energy of the impinging particles dictates computing with large numbers of atoms and for many time cycles. We realized the algorithms using two parallelization methods and compared their performance. Experimental results obtained on a Meiko machine demonstrate that the new algorithms exploit parallelism effectively and can be used to simulate large crystals.

Journal: Scientific Programming, vol. 4, no. 3, pp. 185-192, 1995