Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

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• 作者：Graham D. Fletcher ; Dmitri G. Fedorov ; Spencer R. Pruitt ; Theresa L. Windus ; Mark S. Gordon
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：January 10, 2012
• 年：2012
• 卷：8
• 期：1
• 页码：75-79
• 全文大小：235K
• 年卷期：v.8,no.1(January 10, 2012)
• ISSN：1549-9626

文摘

Benchmark timings are presented for the fragment molecular orbital method on a Blue Gene/P computer. Algorithmic modifications that lead to enhanced performance on the Blue Gene/P architecture include strategies for the storage of fragment density matrices by process subgroups in the global address space. The computation of the atomic forces for a system with more than 3000 atoms and 44鈥?00 basis functions, using second order perturbation theory and an augmented and polarized double-味 basis set, takes 7 min on 131鈥?72 cores.