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Massively parallel MP2‐F12 calculations on the K computer
Author(s) -
Ohnishi Yuya,
Ishimura Kazuya,
Tenno Seiichiro
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24819
Subject(s) - massively parallel , computer science , computation , grid , parallel computing , computational science , quadrature (astronomy) , basis set , perturbation theory (quantum mechanics) , matrix multiplication , physics , density functional theory , algorithm , mathematics , quantum mechanics , geometry , optics , quantum
A hybrid MPI/OpenMP parallel code of the explicitly correlated second‐order Møller–Plesset perturbation theory (MP2‐F12) is implemented into the GELLAN program for massively parallel computations on the K computer in Japan. Various many‐electron integrals are generated using numerical quadrature techniques. For integral evaluation and transformation, we distribute the grid points to MPI processes to reduce the operation count and memory requirement. Operations over grid points are efficiently performed by the matrix–matrix product library (DGEMM). This numerical MP2‐F12 program achieves more than 30% of the peak performance of the K computer and the calculation ofC 60with aug‐cc‐pVTZ basis set finishes in less than 15 min using 8148 nodes (65,184 cores) of the K computer. The implementation enables us to use MP2‐F12/aug‐cc‐pVTZ level of theory routinely for large molecules such as organic photovoltaics and electronic materials. © 2014 Wiley Periodicals, Inc.