MPI/OpenMP Hybrid Parallel Algorithm for Hartree−Fock Calculations

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• 作者：Kazuya Ishimura ; Kei Kuramoto ; Yasuhiro Ikuta ; Shi-aki Hyodo
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2010
• 出版时间：April 13, 2010
• 年：2010
• 卷：6
• 期：4
• 页码：1075-1080
• 全文大小：126K
• 年卷期：v.6,no.4(April 13, 2010)
• ISSN：1549-9626

文摘

A new message passing interface/open multiprocessing (MPI/OpenMP) hybrid parallel algorithm of the Hartree−Fock calculation is developed and implemented into the quantum chemistry program package GAMESS. In the algorithm, internode distribution is performed by MPI and intranode parallelization by OpenMP. It is applied to a TiO₂ cluster (Ti₃₅O₇₀, 6-31G, 1635 basis functions) and to insulin (C₂₅₇H₃₈₁N₆₅O₇₇S₆²⁻, STO-3G, 2430 basis functions) using the Cray XT5 supercomputer (quad-core Opteron 2.3 GHz, 2048 CPU cores). The speed-ups of the whole calculations, including the initial guess generation, are 1238 and 745 using 2048 CPU cores for the TiO₂ cluster and insulin, respectively. Hartree−Fock calculations with hundreds or thousands of CPU cores are now practical.