Evaluating parallel languages for molecular dynamics computations
- 2 January 2003
- conference paper
- Published by Institute of Electrical and Electronics Engineers (IEEE)
Abstract
The paper describes the practicalities of porting a basic molecular dynamics computation to a distributed-memory machine. In the process, it shows how program annotations can aid in parallelizing a moderately complex code. It also argues that algorithm replacement may be necessary in parallelization, a task which cannot be performed automatically. The paper closes with some results from a parallel GROMOS implementation.Keywords
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