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The Distributed Data Interface in GAMESS
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DOI：10.1016/S0010-4655(00)00073-4.png)
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摘要
En 中文
The Distributed Data Interface to permit storage of large data arrays in the aggregate memory of distributed memory, message passing computer systems is described. The design of this relatively small library is discussed, in regard to its implementation over SHMEM, MPI-1. or socket based message libraries. The good performance of a MP2 program using DDI is demonstrated on both PC and workstation cluster computers, and some details of the resulting message traffic are presented. (C) 2000 Elsevier Science B.V. All rights reserved.
Keyword:
PERFORMANCE COMPUTATIONAL CHEMISTRY
MOLECULAR ELECTRONIC-STRUCTURE
COUPLED-CLUSTER ALGORITHM
PARALLEL DIRECT SCF
MEMORY COMPUTERS
IMPLEMENTATION
TRANSFORMATIONS
GRADIENT
ENERGY
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