Also at Laboratory for Physical Chemistry, University of Amsterdam, The Netherlands.
Atomistic simulations on parallel architectures
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
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
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
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 7 JUN 1993
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.