Parallel molecular dynamics in a parallelizing SML compiler

We have constructed a parallelizing compiler for Standard ML (SML) based upon algorithmic skeletons [3]. We present an implementation of a Parallel Molecular Dynamics (PMD) simulation in order to compare our functional approach with a traditional imperative approach. Although we present performance data, the principal benefits from our approach are in the modularity of the code and the ease of programming. Extant FORTRAN90 code for an O(N-2) algorithm is translated, firstly into imperative SML and then into purely functional SML which is then parallelized. The ease of programming and the performance of the FORTRAN90 and SML code are compared. Modest parallel performance is obtained from the parallel SML but with a much slower sequential execution time compared to the FORTRAN90. We then improve the implementation with a ring topology implementation which gives much closer performance to the FORTRAN90 implementation.