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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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Parallel simulation

Parallel simulation

Chapter:
(p.258) 7 Parallel simulation
Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198803195.003.0007

Parallelization is essential for the effective use of modern high-performance computing facilities. This chapter summarizes some of the basic approaches that are commonly used in molecular simulation programs. The underlying shared-memory and distributed-memory architectures are explained. The concept of program threads and their use in parallelizing nested loops on a shared memory machine is described. Parallel tempering using message passing on a distributed memory machine is discussed and illustrated with an example code. Domain decomposition, and the implementation of constraints on parallel computers, are also explained.

Keywords:   Replica-exchange, parallel-tempering, domain-decomposition, shared-memory, distributed-memory, parallel-constraints

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