This paper discusses the design and performance of the parallel data communication infrastructure in SAMRAI, a software framework for structured adaptive mesh refinement (SAMR) multi-physics applications. We describe requirements of such applications and how SAMRAI abstractions manage complex data communication operations found in them. Parallel performance is characterized for two adaptive problems solving hyperbolic conservation laws on up to 512 processors of the IBM ASCI Blue Pacific system. Results reveal good scaling for numerical and data communication operations but poorer scaling in adaptive meshing and communication schedule construction phases of the calculations. We analyze the costs of these different operations, addressing key concerns for scaling SAMR computations to large numbers of processors, and discuss potential changes to improve our current implementation.

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We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.

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