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With supercomputers anticipated to expand from thousands to millions of cores, one of the challenges facing scientists is how to effectively utilize this ever-increasing number. We report here an approach that creates a heterogeneous decomposition by partitioning effort according to the scaling properties of the component algorithms. We demonstrate our(More)
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the creation of Frenkel pair defects and helium impurity atoms. A multi-dimensional cluster size distribution function allows(More)
Molecular dynamics can provide very accurate tests of classical kinetic theory; for example, unambiguous comparisons can be made for classical particles interacting via a repulsive 1/r potential. The plasma stopping power problem, of great interest in its own right, provides an especially stringent test of a velocity-dependent transport property. We have(More)
Pressure-induced orientational ordering transitions in solid molecular hydrogen and its isotopes are determined by path integral Monte Carlo (PIMC) methods. Effective interactions among molecules in the solid are calculated in the local density approximation (LDA). Unlike previous calculations which have systematically underestimated the ordering densities(More)
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