Enhanced MPSM3 for Applications to Quantum Biological Simulations
SessionMolecular Dynamics Simulation
Session ChairH. Metin Aktulga
Event Type
Paper
Intermediate
Introductory
TimeTuesday, November 15th11:30am - 12pm
Location355-D
DescriptionClassical molecular dynamics simulations have been the preferred method to cope with the characteristic sizes and time scales of complex life-science systems. However, while classical methods have well known limitations, the practical use of far more accurate methods that rely on quantum Hamiltonians, has been limited by the current efficiency and scalability of sparse matrix-matrix multiplication algorithms used in the self-consistent field equations. In this paper, we show unprecedented massive scalability of a recently presented method, called MPSM3, for sparse matrix-matrix multiplication. Here we describe the algorithmic enhancements that allow us to claim at least one order of magnitude improvement in scalability and time to solution over the state-of-the-art. We achieve a time to solution for the multiplication of density matrices that is approaching the time needed to evaluate energy and forces with classical force-field methods and that is independent of the system size, provided proportional resources.
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