CRPC-TR92202-S

Title:	  Evaluating Parallel Languages for Molecular Dynamics
	  Computations

Authors:  T. W. Clark, R. v. Hanxleden*, K. Kennedy, C. Koebel, L. R.
	  Scott

Date:	  April 1992

* Student author


Keywords:
  Distributed memory, Irregular applications, Languages, Fortran D,
  High Performance Fortran, PFortran, Molecular dynamics 


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 distributed-memory
  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.  


Appeared in:  Scalable High Performance Computing Conference, 
	      Williamsburg, VA