Applying the CHAOS/PARTI library to irregular problems in computational chemistry and computational aerodynamics

This paper describes a number of optimizations that can be used to support the efficient execution of irregular problems on distributed memory parallel machines. We describe software primitives that (1) coordinate interprocessor data movement, (2) manage the storage of, and access to, copies of off-processor data, (3) minimize interprocessor communication requirements and (4) support a shared name space. The performance of the primitives is characterized by examination of kernels from real applications and from a full implementation of a large unstructured adaptive application (the molecular dynamics code CHARMM).<
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