L. Baekdal et al., THE OBJECT-ORIENTED DEVELOPMENT OF A PARALLEL APPLICATION IN PROTEIN DYNAMICS - WHY WE NEED SOFTWARE TOOLS FOR HPCN APPLICATIONS, Computer physics communications, 97(1-2), 1996, pp. 124-135
We analyse the concurrency and performance of the various types of for
ce calculations involved in the molecular dynamics simulation of large
protein or polyelectrolyte molecules. Although this analysis can in p
rinciple be used to write a meta-program to optimize load-balancing of
this application on an MPP system, we argue that it is an enormous un
dertaking not appropriate for the computational scientist. Instead we
argue that it is better to exploit research in parallel execution envi
ronments which provide automatic load-balancing for concurrent Object-
Oriented applications. We also argue that use of Object-Oriented techn
ology in the design of simulation software encapsulates the natural co
ncurrency of the system, We illustrate this point with a discussion of
the constraint force calculation for a polymeric molecule.