Scalable Atomistic Simulation Algorithms for Materials Research

Author

Nakano, Aiichiro ; Kalia, Rajiv K. ; Vashishta, Priya ; Campbell, Timothy J. ; Ogata, Shuji ; Shimojo, Fuyuki ; Saini, Subhash

Author_Institution

Louisiana State University

fYear

2001

fDate

10-16 Nov. 2001

Firstpage

10

Lastpage

10

Abstract

A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. The production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.

Keywords

Parallel computing; data compression; density functional theory; load balancing; molecular dynamics; quantum mechanics; variable-charge molecular dynamics; Algorithm design and analysis; Analytical models; Computational modeling; Computer errors; Data compression; Density functional theory; Load management; Parallel algorithms; Quantum mechanics; Testing; Parallel computing; data compression; density functional theory; load balancing; molecular dynamics; quantum mechanics; variable-charge molecular dynamics;

fLanguage

English

Publisher

ieee

Conference_Titel

Supercomputing, ACM/IEEE 2001 Conference

Print_ISBN

1-58113-293-X

Type

conf

DOI

10.1109/SC.2001.10016

Filename

1592786