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Scalable atomistic simulation algorithms for materials research.
- Source :
- Scientific Programming; 2002, Vol. 10 Issue 4, p263, 8p
- Publication Year :
- 2002
-
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%. 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- ALGORITHMS
PARALLEL algorithms
MOLECULAR dynamics
DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 10589244
- Volume :
- 10
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Scientific Programming
- Publication Type :
- Academic Journal
- Accession number :
- 8769781
- Full Text :
- https://doi.org/10.1155/2002/203525