Also at Laboratory for Physical Chemistry, University of Amsterdam, The Netherlands.
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Article
Atomistic simulations on parallel architectures
Article first published online: 19 OCT 2004
DOI: 10.1002/qua.560480870
Copyright © 1993 John Wiley & Sons, Inc.
Issue
1097-461X/asset/cover.gif?v=1&s=7d5c5cfa0338c787958c2cc55b94246c4766bd2f "International Journal of Quantum Chemistry")
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 781–792, 13/20 March 1993
Additional Information
How to Cite
Kalia, R. K., Jin, W., De leeuw, S. W., Nakano, A. and Vashishta, P. (1993), Atomistic simulations on parallel architectures. Int. J. Quantum Chem., 48: 781–792. doi: 10.1002/qua.560480870
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Also at Laboratory for Physical Chemistry, University of Amsterdam, The Netherlands.
Publication History
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 7 JUN 1993
- Abstract
- References
- Cited By
Abstract
Algorithms are designed to implement molecular-dynamics simulations on emerging concurrent architectures. For systems with finite-range interactions, a domain decomposition algorithm is used to implement the multiple-time-step (MTS) approach to molecular-dynamics (MD) simulations on distributed-memory multiple instructions multiple data (MIMD) machines. This approach reduces the computation of forces significantly by exploiting the different time scales for short-range and intermediate-range interactions. Parallel algorithms are also designed for MD simulations of bulk Coulombic systems. The performance of these algorithms is tested on the Intel iPSC/860 system. The computational complexity of these algorithms is O(N) and parallel efficiencies close to 0.9. Molecular-dynamics simulations are carried out to investigate the structural and dynamical properties of highly densified and also porous silica glasses. Changes in the short-range and intermediate-range order in amorphous SiO2 are determined at different densities in the range of 4.28-0.1 g/cm3. Results for internal surface area and surface-to-volume ratio in porous SiO2 are also discussed. © 1993 John Wiley & Sons, Inc.