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.
Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.
If you think you should have access to this title, please contact your librarian.