Title :
Evaluating parallel languages for molecular dynamics computations
Author :
Clark, Terry W. ; Hanxleden, Reinhard V. ; Kennedy, Ken ; Koelbel, Charles ; Scott, L. Ridgway
Author_Institution :
Dept. of Comput. Sci., Houston Univ., TX, USA
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 :
distributed memory systems; molecular dynamics method; parallel algorithms; parallel languages; parallel programming; physics computing; algorithm replacement; distributed-memory machine; molecular dynamics computation; parallel GROMOS; parallel languages; porting; program annotations; Application software; Atomic measurements; Biological system modeling; Computational modeling; Computer science; Concurrent computing; Mathematics; Parallel languages; Parallel machines; Parallel processing;
Conference_Titel :
Scalable High Performance Computing Conference, 1992. SHPCC-92, Proceedings.
Conference_Location :
Williamsburg, VA
Print_ISBN :
0-8186-2775-1
DOI :
10.1109/SHPCC.1992.232682
