ACADEMIA

Through a grant from the Department of Defense University Research Instrumentation Program, a University of Delaware research group led by Krzysztof Szalewicz, professor of physics and astronomy, has acquired a new Dell teraflop supercomputer cluster that they have named “kolos.” Prof. Szalewicz answers some questions about this powerful new research tool.

SC Online: How powerful is this supercomputer? What can it do?

Prof. Szalewicz: It is very powerful indeed. “Tera” means a trillion and “flop” stands for floating point operations, a measure of computer speed, describing how many multiplications a computer can perform within one second. Kolos is capable of performing 2.4 trillion calculations per second. Until recently, this kind of computer power was available only in supercomputer centers maintained by the Department of Defense or the Department of Energy. With kolos, we can now do locally almost all calculations that previously were possible only at those centers.

SC Online: What research are you using kolos for?

Prof. Szalewicz: We are using kolos mainly to compute intermolecular forces. If such forces are known, one can predict the properties of liquids, solids, and biological materials. Our recent work provides several examples of how important such predictions are. For example, our computed properties of helium are now being used by researchers at the National Institute of Standards and Technology (NIST) to create new standards of temperature and pressure. Another example is our successful predictions of the crystal structure of organic molecules -- a task that previously had been considered impossible. For example, in the pharmaceutical industry, it is very important to know if a drug can crystallize in energetically close but different structures, called polymorphs. There have been cases in which patients have died after using different polymorphs of some drugs. Another example is crystals of energetic materials since different polymorphs can have very different densities and therefore different energy output per unit mass.

SC Online: Does kolos require any special care?

Prof. Szalewicz: It has to be housed in a room with high-capacity air conditioning. We were very lucky to be allowed to place the cluster in the UD computing center at South Chapel.

SC Online: Who is kolos named for?

Prof. Szalewicz: The supercomputer cluster was named “kolos” in memory of Wlodzimierz Kolos (1928-1996), a distinguished theoretical molecular physicist and professor of chemistry at the University of Warsaw, Poland. Kolos was one of the pioneers who used computers to accurately predict the properties of small molecules, in particular the hydrogen molecule. His results for the dissociation energy of this molecule, which is the energy required to infinitely separate atoms from the equilibrium configuration of a molecule -- demonstrated for the first time that a computational approach can be more accurate than experiments, as acknowledged by Gerhard Herzberg in his Nobel lecture in 1971.