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The task of developing high performing parallel software must be made easierand more cost effective in order to fully exploit existing and emerging largescale computer systems for the advancement of science. The Super InstructionArchitecture is a parallel programming platform geared towards applicationsthat need to manage large amounts of data stored in potentially sparsemultidimensional arrays during calculations. The SIA platform was originallydesigned for the Quantum Chemistry software package ACESIII. More recently, theSIA was reimplemented to overcome limitations in the original ACESIII program.It has now been successfully employed in the new Aces4 Quantum Chemistrysoftware package and the development of the atmospheric transport applicationMATLOC, thus demonstrating the versatility of the SIA approach. MATLOCcalculates transport and dispersion of mass over regions in the range of100-1000s of square kilometers and is a significant improvement over existingcommunity codes. This paper describes results from both the transport anddispersion application as well as some difficult Quantum Chemistry open shellcoupled cluster benchmark calculations using Aces4.

Leveraging the Super Instruction Architecture to Develop Massively Parallel Computational and Environmental Chemistry Applications