We have developed a flexible hybrid decomposition parallel implementation of
the first-principles molecular dynamics algorithm of Car and Parrinello. The
code allows the problem to be decomposed either spatially, over the electronic
orbitals, or any combination of the two. Performance statistics for 32, 64, 128
and 512 Si atom runs on the Touchstone Delta and Intel Paragon parallel
supercomputers and comparison with the performance of an optimized code running
the smaller systems on the Cray Y-MP and C90 are presented.Comment: Accepted by Computer Physics Communications, latex, 34 pages without
figures, 15 figures available in PostScript form via WWW at
http://www-theory.chem.washington.edu/~wiggs/hyb_figures.htm