Abstract
The MCHF (Multiconfiguration Hartree-Fock) atomic structure package consists of a series of programs that predict a range of atomic properties and communicate information through files. Several of these have now been modified for the distributed-memory environment. On the Intel iPSC/860 the restricted amount of memory and the lack of virtual memory required a redesign of the data organization with large arrays residing on disk. The data structures also had to be modified. To a large extent, data could be distributed among the nodes, but crucial to the performance of the MCHF program was the global information that is needed for an even distribution of the workload. This paper outlines the computational problems that must be solved in an atomic structure calculation and describes the strategies used to distribute both the data and the workload on a distributed-memory system. Performance data are provided for some benchmark calculations on the Intel iPSC/860.
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Fischer, C.F., Tong, M., Bentley, M. et al. A distributed-memory implementation of the MCHF atomic structure package. J Supercomput 8, 117–134 (1994). https://doi.org/10.1007/BF01204658
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DOI: https://doi.org/10.1007/BF01204658