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- W1488797767 abstract "An account is given of work in progress within the High Performance Computational Chemistry Group (HPCC) at the Pacific Northwest Laboratory (PNL) to develop molecular modeling software applications for massively parallel processors (MPPs). A discussion of the issues in developing scalable parallel algorithms is presented, with a particular focus on the distribution, as opposed to the replication, of key data structures. Replication of large data structures limits the maximum calculation size by imposing a low ratio of processors to memory. Only applications that distribute both data and computation across processors are truly scalable. The use of shared data structures, which may be independently accessed by each process even in a distributed-memory environment, greatly simplifies development and provides a significant performance enhancement. In describing tools to support this programming paradigm, an outline is given of the implementation and performance of a highly efficient and scalable algorithm to perform quadratically convergent, self-consistent field calculations on molecular systems. A brief account is given of the development of corresponding MPP capabilities in the areas of periodic Hartree Fock, Moeller-Plesset perturbation theory (MP2), density functional theory, and molecular dynamics. Performance figures are presented using both the Intel Touchstone Delta and Kendall Square Research KSR-2 supercomputers." @default.
- W1488797767 created "2016-06-24" @default.
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- W1488797767 date "1994-07-01" @default.
- W1488797767 modified "2023-10-17" @default.
- W1488797767 title "High performance computational chemistry: Towards fully distributed parallel algorithms" @default.
- W1488797767 doi "https://doi.org/10.2172/10162988" @default.
- W1488797767 hasPublicationYear "1994" @default.
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