Molecular dynamics simulations of atomic clusters

Conference · Fri Dec 31 00:00:00 EST 1993

OSTI ID:54400

Nelson, K M; Smith, S T; Wille, L T ^[1]

---

1. Florida Atlantic Univ., Boca Raton, FL (United States)

We discuss the implementation of massively parallel computer simulations of the molecular dynamics of atomic clusters. We analyze several algorithms appropriate for SIMD-computers with a two-dimensional mesh-architecture, with specific attention to the MasPar-1 (DECmpp 12000) series. For clusters sizes of the same order as the square root of the processor array size, a double shift algorithm is an alternative to the Boyer-Pawley method, while for larger cluster sizes an orrery shift algorithm is indicated. We also propose a systolic shift algorithm for particles interacting through three-body potentials.

• OSTI ID: 54400
• Report Number(s): DOE/ER/25151-1-Vol.1; CONF-930331-Vol.1; TRN: 94:007584-0035
• Resource Relation: Conference: 6. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, Norfolk, VA (United States), 21-24 Mar 1993; Other Information: PBD: 1993; Related Information: Is Part Of Parallel processing for scientific computing: Proceedings. Volume 1; Sincovec, R.F.; Leuze, M.R. [eds.] [Oak Ridge National Lab., TN (United States)]; Keyes, D.E. [ed.] [Yale Univ., New Haven, CT (United States)]; Petzold, L.R. [ed.] [Minnesota Univ., Minneapolis, MN (United States)]; Reed, D.A. [ed.] [Illinois Univ., Chicago, IL (United States)]; PB: 522 p.
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
99 MATHEMATICS
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
PARALLEL PROCESSING
ALGORITHMS
MOLECULES
DYNAMICS
ATOMIC CLUSTERS
COMPUTERIZED SIMULATION
SOLID STATE PHYSICS