Center for Molecular and Materials Simulations Ramped Up and Available for Faculty Research

Open house at Eberly Hall computer center scheduled for March 27

Some of the more dazzlingly complex calculations on campus are performed in the University’s Center for Molecular and Materials Simulations (CMMS). Jointly operated by Pitt’s School of Engineering and School of Arts and Sciences, the recently upgraded center boasts multiple cabinets of high-speed, interconnected computer processors that grind out calculations—often for weeks at a time—for faculty members in several Pitt departments.
But CMMS can handle more.
IBM—which provided much of the center’s computer hardware—will host an open house at noon March 27 in 307 Eberly Hall to show Pitt faculty members how CMMS computing resources might help in their research.
With the recent expansion of CMMS, the center’s computer clusters boast about 500 high-performance central processing units (CPUs), said CMMS director Ken Jordan, a Pitt professor of chemistry. With access to computer power like that, researchers have taken their projects down avenues inaccessible a decade ago.
Of course, even with huge increases in processing speed, some calculations are too demanding for a single computer. At CMMS, researchers working on a single calculation can employ up to 64 CPUs that communicate via a high-speed network.
In his own work, Jordan is determining through computer models the stability of methane hydrate, a methane-containing ice found in large deposits deep beneath the ocean surface. Methane hydrate represents an enormous reserve of harvestable natural gas, Jordan said. Unfortunately, bringing methane hydrate to the ocean’s svvurface would cause the ice to melt, releasing into the atmosphere massive amounts of methane, a greenhouse gas 30 times more effective than carbon dioxide in preventing heat from escaping the Earth’s atmosphere.
Jordan’s research focuses on how heat moves through methane hydrate crystals, work that could not have been done without computing resources like those in CMMS, he said. Jordan collaborates with the researchers at the University of California at Irvine and the U.S. Department of Energy’s National Energy Technology Laboratory in Pittsburgh in his research on hydrates.
Several other faculty members make extensive use of the CMMS facilities.
For example, Anna Balazs—the Robert Von der Luft Professor and Distinguished Professor of Chemical and Petroleum Engineering in Pitt’s School of Engineering—creates computer models to determine how building and manufacturing materials interact at the molecular level. Balazs’ research involves laying out the molecular properties of materials to save other people the time and expense of testing whether certain material blends are soft, hard, or even good to mix.
Rob Coalson, a Pitt professor of chemistry and physics, uses computers to simulate the passage of ions, or electrically charged atoms, through cell walls. Coalson’s research focuses on the overall function and role of protein channels, which allow for the passage of ions and other chemical cargo in and out of cells; protein channels also facilitate key biological activities such as communication between brain and body.
The time scales of these processes challenge existing molecular-simulation techniques, and therefore call for the development of coarse-grained models, which allow longer time and distance scales to be accessed. Both all-atom and coarse-grained simulations are computationally intensive, though, so CMMS computer resources have greatly aided the progress of Coalson’s research.
Junior members of Pitt’s faculty also plan to make CMMS a key tool in their research, Jordan said.
One such faculty member is Michael Grabe, an assistant professor of biological sciences in Pitt’s School of Arts and Sciences. Grabe uses computers to better understand cellular activity, particularly the movement of ions across cell membranes.
Through computational research, Grabe has created a model of open channels in plant cells to gauge the appearance of closed channels in the human heart and brain (which themselves resemble open plant channels). The object was to better understand how to medicate epilepsy and heart arrhythmia, among other conditions. The results of Grabe’s research were published in Nature Feb. 1.
For more information on CMMS and research there, visit www.cmms.pitt.edu.