Final Report: Super Instruction Architecture for Scalable Parallel Computations

Sanders, Beverly Ann¹  Bartlett, Rodney¹  Deumens, Erik¹ 

[1] University of Florida

关键词: coupled cluster;    domain specific programming language;    parallel;   

DOI  :  10.2172/1111412
RP-ID  :  DOE_UF_02565
PID  :  OSTI ID: 1111412
Others  :  Other: DE-FG02-09ER25913

美国|英语

来源: SciTech Connect

【 摘 要 】

The most advanced methods for reliable and accurate computation of the electronic structure of molecular and nano systems are the coupled-cluster techniques. These high-accuracy methods help us to understand, for example, how biological enzymes operate and contribute to the design of new organic explosives. The ACES III software provides a modern, high-performance implementation of these methods optimized for high performance parallel computer systems, ranging from small clusters typical in individual research groups, through larger clusters available in campus and regional computer centers, all the way to high-end petascale systems at national labs, including exploiting GPUs if available. This project enhanced the ACESIII software package and used it to study interesting scientific problems.