National Center for Computational Sciences

Users introduced to Cray XT5 system

The U.S. Department of Energy–funded National Center for Computational Sciences (NCCS) and National Science Foundation–funded National Institute for Computational Sciences held the 2009 Cray XT5 workshop, “Climbing to Petaflop on Cray XT” at ORNL April 13–16.

“We were pleased here at the ORNL Leadership Computing Facility at the NCCS to have such a good turnout of key users on the Jaguar leadership computing platform,” said Doug Kothe, NCCS director of science. “We presented and discussed the center’s status and plans and got very candid, constructive feedback on how we can be even more effective in supporting and enabling users’ breakthrough science goals.”

ORNL staff introduced the Cray XT5 system to principal investigators and their research teams. During this 4-day workshop, users participated in hands-on sessions with ORNL staff to become familiar with the supercomputer’s new features. The staff also led seminars and made presentations covering the architecture, issues, and effective programming of the Cray system.

“There’s been a lot of time to try things this week. It was good to get the face time with your liaison and to have a chance to really work with them. I think it will help going forward to have had those real personal face-to-face contacts,” said Laura Frink, research scientist at Sandia National Laboratories. “The first important part was to become fully up to speed on what the state of the art really is. The very detailed seminars about the machine architecture and compilers were not the flashiest to look at all the time, but it’s important to get at the heart of what the state of the art is and to learn how to aim the highest you possibly can with the science that you do.”

The workshop was followed by the NCCS Users’ Meeting on Friday, April 16. Principal investigators and their research teams were able to discuss with ORNL staff the challenges and solutions of applications on the XT system.

Users, many of them attending their first users’ meeting, had the opportunity to discuss their projects and find out what kinds of issues other users were encountering in their research.

“It’s important once in a while to get out of the office and get some new ideas. There are some developments in computing and research that we are not aware of, and it’s nice to know about some options,” Wolfgang Balzer, research assistant at the University of Arizona, said. “We know that this is a very well-maintained site. They have an expert team here that is paid to run this computer. As a user, I just sit in my office and run my project. I really don’t see what is going on behind the curtain and how much work is involved. And whenever I have a problem, they solve it very quickly.”

“Engaging with computational and computer science users on a personal, face-to-face level afforded by our users’ meeting is the best way to ensure that their needs, both now and in the future, are met,” Kothe said. “It also helps to forge long-lasting research collaborations between center staff and the science teams with allocations on our systems.”

In addition to one-on-one interactions, the research teams presented their computational work, and ORNL staff gave presentations on the range of resources available to users at the NCCS.

“There’s no other place, as far as I can tell, where this particular problem in modeling biological membranes can be run,” Frink said. “There are other resources that are big, but they typically are dedicated to other applications, and not as open as Jaguar. So the fact that NCCS has this mandate to do open science is why we’re here.”

— by Elizabeth Storey
Elizabeth Storey is a science writing intern for the National Center for Computational Sciences.