Iowa Researchers to Study H2O with Blue Waters

When NCSA fires up their 10 Petaflop Blue Waters supercomputer next year, there will be no shortage of scientists waiting to apply its immense computational power. In fact, a host of researchers are already preparing their code to run on the machine, which will feature 300,000 eight-core POWER7 CPUs.

To better understand water and the many other molecules that make life possible on this planet, Iowa State’s Mark Gordon, Monica Lamm and Theresa Windus are working with NCSA to optimize GAMESS and NWChem programs to run on Blue Waters.

Blue Waters is really going to take us to the next level,” Windus says. “We’re going to be able to look at more complex chemical systems. We’re going to be able to look at grand challenge problems, such as catalysis, drug delivery, and solvent effects on chemical processes in a very detailed way and get very accurate answers.”

The name Blue Waters has its roots in the fact that the system will be liquid-cooled, which was the only practical way to remove massive heat from the 15 Megawatt supercomputer. Somehow this seems fitting to me. Not only is water essential to our own biology, but its very properties may be the key to understanding how the world really works.

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