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Atomistic simulations on parallel architectures
Author(s) -
Kalia Rajiv K.,
Jin Wei,
De leeuw Simon W.,
Nakano Aiichiro,
Vashishta Priya
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480870
Subject(s) - mimd , molecular dynamics , range (aeronautics) , computer science , computation , parallel computing , computational science , domain decomposition methods , amorphous solid , statistical physics , materials science , algorithm , chemistry , computational chemistry , physics , finite element method , thermodynamics , organic chemistry , composite material
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 SiO 2 are determined at different densities in the range of 4.28‐0.1 g/cm 3 . Results for internal surface area and surface‐to‐volume ratio in porous SiO 2 are also discussed. © 1993 John Wiley & Sons, Inc.