Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 30, Issue -, Pages 82-89Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2011.06.007
Keywords
CUDA; OpenCL; Parallel computing; GPU; Computer architecture
Categories
Funding
- Department of Energy's Office of Biological and Environmental Research, located at Pacific Northwest National Laboratory
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Unquestionably computer architectures have undergone a recent and noteworthy paradigm shift that now delivers multi- and many-core systems with tens to many thousands of concurrent hardware processing elements per workstation or supercomputer node. GPGPU (General Purpose Graphics Processor Unit) technology in particular has attracted significant attention as new software development capabilities, namely CUDA (Compute Unified Device Architecture) and OpenCL (TM), have made it possible for students as well as small and large research organizations to achieve excellent speedup for many applications over more conventional computing architectures. The current scientific literature reflects this shift with numerous examples of GPGPU applications that have achieved one, two, and in some special cases, three-orders of magnitude increased computational performance through the use of massive threading to exploit parallelism. Multi-core architectures are also evolving quickly to exploit both massive-threading and massive-parallelism such as the 1.3 million threads Blue Waters supercomputer. The challenge confronting scientists in planning future experimental and theoretical research efforts - be they individual efforts with one computer or collaborative efforts proposing to use the largest supercomputers in the world is how to capitalize on these new massively threaded computational architectures - especially as not all computational problems will scale to massive parallelism. In particular, the costs associated with restructuring software (and potentially redesigning algorithms) to exploit the parallelism of these multi- and many-threaded machines must be considered along with application scalability and lifespan. This perspective is an overview of the current state of threading and parallelize with some insight into the future. Published by Elsevier Inc.
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