Super Instruction Architecture for Petascale Computing

Rodney J. Bartlett, University of Florida

Usage Details

Rodney J. Bartlett, Ajit Perera, Victor Anisimov, Victor Lotrich, Erik Deumens, Beverly Sanders, Nakul Jindal, Robert Molt

This project will apply a novel, recently developed methodology for parallel software engineering called superinstruction architecture and design. The concept has been implemented into a new programming language (SIAL) to make it possible to achieve the promise of petascale performance in the implementation of the highest level of "predictive" ab initio quantum chemistry, coupled cluster (CC) theory for single and double excitations (CCSD) and with triple excitations CCSD(T) and the newly developed CCSD(T). SIAL has been used to write ACESIII, the successor to the widely used ACESII serial program. The project will use ACESIII to make applications to problems of notable importance to chemistry and materials science, ranging from an accurate treatment of the chromophore of rhodopsin, to issues pertinent to water clusters and atmospheric modeling, to generating a database for generating amino-acid force fields.

http://www.qtp.ufl.edu/ACES/