Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit

Authors: Giuseppe Barca (Australian National University); Jorge Gálvez Vallejo, David Poole, and Melisa Alkan (Iowa State University); Ryan Stocks (Australian National University); Alistair Rendell (Flinders University, Australia); and Mark Gordon (Iowa State University)

Abstract: Second-order Möller-Plesset perturbation theory using the Resolution-of-the-Identity approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body electronic correlation effects. This is critical for predicting the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited by their extremely high computational cost. In this paper, a novel many-GPU algorithm and implementation of a molecular-fragmentation-based RI-MP2 method are presented that enable correlated calculations on over 180,000 electrons and 45,000 atoms using up to the entire Summit supercomputer in 12 minutes. The implementation demonstrates remarkable speedups with respect to other current GPU and CPU codes, excellent strong scalability on Summit achieving 89.1% parallel efficiency on 4600 nodes, and shows nearly-ideal weak scaling up to 612 nodes. This work makes feasible ab initio correlated quantum chemistry calculations on significantly larger molecular scales than before, with a potential for major impact on progress in chemical, physical, biological and engineering sciences.


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