Development of the library programs for massively parallel calculation of fragment molecular orbital method

为了对碎片分子轨道(FMO)方法进行有效的大规模并行计算，我们开发了FMO并行程序OpenFMO。此外，我们还探索了FMO程序的层次结构，并设计子程序(模块)的接口，以便于与计算机科学家和计算机工程师合作，提高并行FMO程序的性能。在本研究中，我们实现了高性能的FMO程序，并证实了它的高并行化效率。结果表明，本文设计和实现的模块可以在较短的时间内完成并行FMO程序的构建。

To carry out the effective massively parallel calculation of the fragment molecular orbital (FMO) method, we developed the parallel FMO program, OpenFMO. In addition, we probed the hierarchical structure of the FMO program and designed the interface of subprograms (modules) to make it easy to cooperate with the computer scientists and computer engineers to improve the performance of the parallel FMO program. In this study, we implemented the high performance FMO program and confirmed its high parallelization efficiency. And it was shown that the modules designed and implemented in this work was useful to construct the parallel FMO program in short time.