Massively parallel and linear-scaling algorithm for second-order Møller-Plesset perturbation theory applied to the study of supramolecular wires

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• 作者：Thomas Kjæ ; rgaard^a ; ^{tkjaergaard@chem.au.dk} ; Pablo Baudin^a ; Dmytro Bykov^a ; Janus Juul Eriksen^a ; Patrick Ettenhuber^a ; Kasper Kristensen^a ; Jeff Larkin^d ; Dmitry Liakh^b ; Filip Pawłowski^a ; Aaron Vose^c ; Yang Min Wang^a ; Poul Jø ; rgensen^a
• 关键词：Linear Scaling Quantum Chemistry ; Massively Parallel Quantum Chemistry Implementation ; Supramolecular wires ; Method development
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：212
• 期：Complete
• 页码：152-160
• 全文大小：979 K
• 卷排序：212

文摘

We present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Møller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods.