Software design of ACES III with the super instruction architecture

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 1, Issue 6, 2011, Pages 895-901

  Deumens, Erik ^a   Lotrich, Victor F ^a   Perera, Ajith ^a   Ponton, Mark J ^a   Sanders, Beverly A ^a   Bartlett, Rodney J ^a  

^a University of Florida   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER METHODS; DOMAIN SPECIFIC LANGUAGES; EXECUTION PERFORMANCE; INSTRUCTION PROCESSORS; MOLECULAR GROUND STATE; PARALLEL COMPUTER ARCHITECTURE; SOFTWARE DEVELOPMENT ENVIRONMENT; SOFTWARE INFRASTRUCTURE;

COMPUTER ARCHITECTURE; ELECTRONIC STRUCTURE; INTERNET PROTOCOLS; PROBLEM ORIENTED LANGUAGES;

SOFTWARE DESIGN;

EID: 84862895182     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.77     Document Type: Article

References (7)

1. Schlegel HB. Private communication. Sept. 2010.
2. Lotrich VF, Flocke N, Ponton N, Yau AD, Perera A, Deumens E, Bartlett RJ. Parallel implementation of electronic structure energy, gradient and Hessian calculations. J Chem Phys 2008, 128:194104-1-194104-15.
3. Lotrich VF, Ponton JM, Perera AS, Deumens E, Bartlett RJ, Sanders BA. Super instruction architecture for petascale electronic structure software: the story. Mol Phys, special volume "Electrons, Molecules, Solids, and Biosystems: Fifty Years of the Quantum Theory Project" 2010, 108:3323-3330.
4. Sanders B, Bartlett R, Deumens E, Lotrich V, Ponton M. A block-oriented language and runtime system for tensor algebra with very large arrays. In: Proceedings of the 2010 ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis; November 13-19, 2010; Washington, DC: IEEE Computer Society. ISBN 978-1-4244-7558-9.
5. de Jong WA, Bylaska E, Govind N, Janssen CL, Kowalski K, Müller T, Nielsen IM, van Dam HJ, Veryazov V, Lindh R. Utilizing high performance computing for chemistry: parallel computational chemistry. Phys Chem Chem Phys 2010, 12:6896-6920. doi: 10.1039/c002859b.
6. Bartlett RJ, Musial M. Coupled cluster theory in quantum chemistry. Rev Mod Phys 2007, 79:291-352.
7. Readers who want to further explore using ACES III should visit the Web site http://www.qtp.ufl.edu/ACES. It provides the source code, full documentation, and papers explaining various aspects of both the computational chemistry methods and the computer science methods behind the software. There is also a training course to learn how to program in SIAL consisting of five 90 min lectures.