Wrapping MPI-based legacy codes as Java/CORBA components

Abstract Techniques for wrapping an MPI-based molecular dynamics (MD) simulation code as Java/CORBA components, for use within a distributed component based problem solving environment (CB-PSE), is presented. A legacy code for simulating a Lennard–Jones fluid is first wrapped as a single CORBA object, followed by division of the code into computational sub-units, where each sub-unit is wrapped as a CORBA object containing MPI calls, and run on a cluster of workstations — enabling different MPI implementations to inter-operate. Using a Java implementation, users can submit simulation tasks through a Web based interface, without needing to know implementation details of the legacy code, or the exact interaction between sub-units within the code. We provide performance comparisons of wrapping the entire MD code as a single object versus wrapping sub-units within it, and offer a simple performance model to explain our findings.

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