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Multi-Level Parallelization of the Fragment Molecular Orbital Method in GAMESSстатья Глава в книге
- Авторы: Mironov Vladimir A., Alexeev Yuri, Fedorov Dmitri G., Umeda Hiroaki, Pruitt Spencer, Gaenko Alexander, Gordon Mark S.
- Сборник: Recent Advances of the Fragment Molecular Orbital Method
- Год издания: 2021
- Издательство: Springer Singapore
- Местоположение издательства: Singapore
- Первая страница: 601
- Последняя страница: 616
- DOI: 10.1007/978-981-15-9235-5_30
- Аннотация: The parallelization of the fragment molecular orbital (FMO) method implemented in GAMESS is reviewed for Cray/Intel, IBM Blue Gene, and Fujitsu supercomputers. Various strategies for load balancing are compared. A basic OpenMP implementation of FMO is described and its parallel efficiency is reported. The two-level generalized distributed data interface is extended to an arbitrary number of levels and applied using three levels to an FMO Hessian calculation at the level of second-order Møller–Plesset (MP2) theory.
- Добавил в систему: Миронов Владимир Андреевич