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Software design of ACES III with the super instruction architecture
Author(s) -
Deumens Erik,
Lotrich Victor F.,
Perera Ajith,
Ponton Mark J.,
Sanders Beverly A.,
Bartlett Rodney J.
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.77
Subject(s) - computer science , software , architecture , computer architecture , assembly language , code (set theory) , embedded system , operating system , programming language , art , set (abstract data type) , visual arts
The Advanced Concepts in Electronic Structure (ACES) III software is a completely rewritten implementation for parallel computer architectures of the most used capabilities in ACES II, including the calculation of the electronic structure of molecular ground states and excited states, and determination of molecular geometries and of vibrational frequencies using many‐body and coupled cluster methods. To achieve good performance on modern parallel systems while simultaneously offering a software development environment that allows rapid implementation of new methods and algorithms, ACES III was written using a new software infrastructure, the super instruction architecture comprising a domain‐specific language, super instruction assembly language (SIAL), and a sophisticated runtime environment, super instruction processor (SIP). The architecture of ACES III is described as well as the inner workings of SIAL and SIP. The execution performance of ACES III and the productivity of programming in SIAL are discussed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 895–901 DOI:10.1002/wcms.77 This article is categorized under: Software > Quantum Chemistry