Implementation of a molecular dynamics simulation on a transputer array in parallel C

Until recently, Molecular Dynamics simulation of complex physical phenomena, such as spinodal decomposition, have been limited due to the time required for serial computation. These systems typically require up to 10 5 atoms for accurate simulation of the process being examined. The recent developme...

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Bibliographic Details
Published in:Computer physics communications 1997-07, Vol.103 (2), p.157-169
Main Authors: McDonough, A., Panjkov, A., Russo, S., Snook, I.K.
Format: Article
Language:English
Subjects:
Linked-cell
Molecular dynamics
Parallel C
Threads
Transputers
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Summary:Until recently, Molecular Dynamics simulation of complex physical phenomena, such as spinodal decomposition, have been limited due to the time required for serial computation. These systems typically require up to 10 5 atoms for accurate simulation of the process being examined. The recent developments in parallel computing have overcome many of the time constraints for simulating large and more complex systems but their power comes at a cost. The design and implementation of a portable and cost effective Molecular Dynamics simulation algorithm for large short-range potential systems on small numbers of processors (Quintek Fast9 Transputer Array) is presented. These methods can be used on other currently available hardware that have similar architecture and small numbers of processors with minimal effort.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(97)00036-2