2006 International Conference on Parallel Processing (ICPP'06)
Scalable Time-Parallelization of Molecular Dynamics Simulations in Nano Mechanics
Columbus, Ohio
August 14-August 18
ISBN: 0-7695-2636-5
Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is that the time step size is small, requiring a large number of iterations to simulate realistic time spans. Conventional parallelization is not very effective for this. We recently introduced a new approach to parallelization, where data from related prior simulations are used to parallelize a new computation along the time domain. In our prior work, the size of the physical system in the current simulation needed to be identical to that of the prior simulations. The significance of this paper lies in demonstrating a strategy that enables this approach to be used even when the physical systems differ in size. Furthermore, this method scaled up to almost processors with close to ideal speedup in one case, where conventional methods scale to only 2 - 3 processors.
Citation:
Yanan Yu, Ashok Srinivasan, Namas Chandra, "Scalable Time-Parallelization of Molecular Dynamics Simulations in Nano Mechanics," icpp, pp.119-126, 2006 International Conference on Parallel Processing (ICPP'06), 2006