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Evaluating Parallel Languages for Molecular Dynamics Computations (1992)
| Content Provider | CiteSeerX |
|---|---|
| Author | Hanxleden, Reinhard Scott, L. Ridgway Clark, Terry W. Hanxleden, Reinhard Von Kennedy, Ken Koelbel, Charles |
| Description | In Scalable High Performance Computing Conference |
| Abstract | Computational molecular dynamics is an important application requiring large amounts of computing time. Parallel processing offers very high performance potential, but irregular problems like molecular dynamics have proven difficult to map onto parallel machines. In this paper, we describe the practicalities of porting a basic molecular dynamics computation to a distributedmemory machine. In the process, we show how program annotations can aid in parallelizing a moderately complex code. We also argue that algorithm replacement may be necessary in parallelization, a task which cannot be performed automatically. We close with some results from a parallel GROMOS implementation. 1 Introduction The purpose of this paper is to examine the practicalities of parallelizing the basic algorithms of molecular dynamics for distributed-memory multiprocessors using annotations to sequential Fortran programs. This set of algorithms represents an important class of unstructured problems in scientific ... |
| File Format | |
| Publisher Date | 1992-01-01 |
| Access Restriction | Open |
| Subject Keyword | Algorithm Replacement Important Class Irregular Problem Distributed-memory Multiprocessor Complex Code Parallel Gromos Implementation Basic Algorithm Molecular Dynamic Computation Distributedmemory Machine Program Annotation Important Application High Performance Potential Unstructured Problem Basic Molecular Dynamic Computation Parallel Language Parallel Machine Fortran Program Computational Molecular Dynamic Molecular Dynamic |
| Content Type | Text |
| Resource Type | Conference Proceedings Article |
