MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers

• Published in: Journal of chemical theory and computation Vol. 9; no. 12; pp. 5373 - 5380
• Main Authors: Katouda, Michio, Nakajima, Takahito
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.12.2013
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct400795v

A new algorithm for massively parallel calculations of electron correlation energy of large molecules based on the resolution of identity second-order Møller–Plesset perturbation (RI-MP2) technique is developed and implemented into the quantum chemistry software NTChem. In this algorithm, a Message Passing Interface (MPI) and Open Multi-Processing (OpenMP) hybrid parallel programming model is applied to attain efficient parallel performance on massively parallel supercomputers. An in-core storage scheme of intermediate data of three-center electron repulsion integrals utilizing the distributed memory is developed to eliminate input/output (I/O) overhead. The parallel performance of the algorithm is tested on massively parallel supercomputers such as the K computer (using up to 45 992 central processing unit (CPU) cores) and a commodity Intel Xeon cluster (using up to 8192 CPU cores). The parallel RI-MP2/cc-pVTZ calculation of two-layer nanographene sheets (C150H30)2 (number of atomic orbitals is 9640) is performed using 8991 node and 71 288 CPU cores of the K computer.