Evaluation of a nearest-neighbor load balancing strategy for parallel molecular Simulations in MPI environment

A Di Serio and MB Ibanez, RECENT ADVANCES IN PARALLEL VITUAL MACHINE AND MESSAGE PASSING INTERFACE, PROCEEDINGS, 2474, 226-233 (2002).

We evaluate the effectiveness of an iterative nearest-neighbor load balancing algorithm: Generalized Dimension Exchange (G.D.E.) method over Molecular Dynamics Simulations. Due to the overhead of the method, the simulation performance improves when the system tolerates some degree of unbalance. We present a method to calibrate the best tolerance level for a simulation running on a homogeneous platform using MPI.

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