Abstract
“IN THE LATE 1990s, all supercomputing machines looked alike,” according to University of Utah chemistry professor Thomas E. Cheatham III. In general, they had similar structures—clusters of processors that communicate with fast networks. Now, that’s all about to change as a new generation of ultrafast supercomputers looms on the horizon. As a result, computational chemistry is facing the need to radically retool its methods. The new petascale computers will be 1,000 times faster than the terascale supercomputers of today, performing more than 1,000 trillion operations per second. And instead of machines with thousands of processors, petascale machines will have many hundreds of thousands that simultaneously process streams of information. Not everyone is building these computers in the same way. Some make use of the massively parallel graphical processing units found in high-end video game consoles, some are packing more computing core elements into single chips than are found in conventional chips. “The...
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