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Answering the Unanswerable


It's become a journalist cliché: "Supercomputer promises to reveal the secrets of the universe." As is often the case, however, most cliché are bounded in some sort of truth. Supercomputers are in fact changing the way scientists across the globe do their work, allowing them to more quickly simulate "in silico," as Dr. Alejandro Rami­rez-Soli­s, dean of the Faculty of Science at the Unversidad Autonoma del Estado de Morelos (UAEM), puts it, the intricacies of the atomic world.

While such esoteric studies as quantum mechanics have been around for nearly a century, most of the research into this realm has been theoretical, based on equations developed by science's best minds. Delving into the details of, say, the energy transfers of atomic particles as they interact with one another has helped scientists prove the formerly hypothetical. To anyone with even a passing interest in physics, chemistry and mathematics, the ramifications are staggering, as the odd vagaries of quantum-level particle behavior become more understandable.

That's why Rami­rez-Soli­s was anxious to get his hands on a computing platform that would allow him and his researchers to work on some fundamental questions regarding the physical properties and the energy-related interactions of the atomic and molecular worlds. Now that he has a new pSeries* 690 humming away in UAEM's science department, they're doing exactly that, with stunning precision.

From Days to Seconds

The Cuernavaca, Morelos, Mexico-based UAEM is home to some 20,300 students and more than 150 researchers working in a variety of scientific disciplines, including organic and inorganic chemistry, biotechnology, bioremediation, entomology, molecular biology and immunology, biochemistry and developmental biology, natural products, molecular physics, quantum chemistry, chaos science, optoelectronics, quantum optics, experimental physical chemistry, solid-state physics and mathematics (such as algebra, topology, analysis, differential equations and dynamical systems).

A public university with both federal and state financial support, it started a vigorous research-oriented program in 1995. Previously, its focus was on softer disciplines, including law, business and architecture. But when a new researcher with a scientific background became the president of the university, more finances were funneled into harder science. " The Facultad de Ciencias started in 1992, the Center for Research in Chemistry started in 1997, and then the programs in engineering and electronics started in 1999," Ramirez-Soli­s recalls.

While the sciences had begun to take off at UAEM, it didn't have the requisite computing horsepower to help answer all of the questions the researchers were asking. Its multiprocessor, Origin-2000, and a medium-sized Linux* cluster were good for certain tasks but not for other, more complex research, which required more RAM and bandwidth offered by machines equipped with symmetric multi-processing (SMP).

"That changed everything. Now quantum chemical calculations could actually predict some of the results that couldn't be obtained experimentally, especially for transition states in relevant chemical reactions." -Dr. Alejandro Ramirez-Solis, dean of the Faculty of Science, UAEM

Jim Utsler, IBM Systems Magazine senior writer, has been covering the technology field for more than a decade. Jim can be reached at jjutsler@provide.net.



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