People - Written by on July 23, 2014

UT students experience supercomputing on Titan

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Dynamics of composite system of 0.5 M carbon atoms simulated on Titan using LAMMPS, prepared as part of Physics 643 final project. Image indicates arrangement of crystalline carbon atoms (green), amorphous carbon atoms (blue), and hydrogen (white). Image courtesy of graduate student N. McNutt, UTK Dept. of Chem. Engr., and D. Keffer, UTK Dept. of Mat. Sci. & Engr.

Dynamics of composite system of 0.5 M carbon atoms simulated on Titan using LAMMPS, prepared as part of Physics 643 final project. Image indicates arrangement of crystalline carbon atoms (green), amorphous carbon atoms (blue), and hydrogen (white). Image courtesy of graduate student N. McNutt, UTK Dept. of Chem. Engr., and D. Keffer, UTK Dept. of Mat. Sci. & Engr.

OLCF staff members teach, assist physics students 

A group of graduate students from the University of Tennessee’s Department of Physics and Astronomy has the unique opportunity to perform research on Oak Ridge National Laboratory’s (ORNL) Titan.

Graduate students enrolled in Computational Physics (Physics 643) are required to complete an independent, semester-long project related to current physics research appearing in a recently published journal article. Students may do their research on the Newton High Performance Computing cluster at UT, but some students want or need to work on the larger, faster Titan.

Through the use of an OLCF’s Director’s Discretion Project and led by UT Physics Professor Ken Read — a distinguished research staff member in the Physics Division at ORNL — the students are allocated time on Titan for those interested in that higher level of computing for their project. During the most recent semester, almost a dozen students (about half of the class) signed up to work on Titan.

OLCF staff members Fernanda Foertter, Suzanne Parete-Koon and Adam Simpson have supported the students and have taught classroom sessions since the program—now in its third year—began. Because the experience can be intimidating, Simpson and Foertter provide the students with technical support not only when they need or request it but sometimes also proactively—before they realize they need it.

During their research, the students must decide how to work on Titan. “Some use codes that regular Titan users use,” Simpson said. “Others write their own codes. It’s up to their discretion how they use the resource. We just want to show them they are capable of doing this work and that Titan is available for open science.”

Foertter said UT is not the only university to work with ORNL to provide student access to Titan, but the Knoxville campus’s close proximity to the lab makes for an easier process.

“We want to foster a future generation of scientists who will want to compute on Titan,” Foertter said. “A lot of students don’t know these supercomputers exist or that they are accessible to them or their professors. It’s not just a lab resource—it’s a worldwide resource.”

Read said students in the program may be majoring in physics or a different science, such as materials science, chemistry, or engineering. Regardless of their specific major, in the elective Physics 643, the students are tasked with learning the basics of high performance computing. “It’s a hands-on experience,” Read said. “They are much more adept by the end of the semester.”

Read said one of the most memorable student projects involved a rather advanced simulation using the well-known molecular dynamics computer code LAMMPS, which works well on Titan. The student streamed his results live to the classroom to share with other students.

“LAMMPS is visual,” Read said. “It can show moving molecules in a material. It’s as if you can see Titan ‘thinking.’ It made the project come alive.”

Working on Titan challenges these UT students to take on something they may think is beyond their skills or abilities, but with the support and encouragement of their professor and OLCF staff like Simpson and Foertter, they are able to meet the challenge and complete a project about which they can be proud. —Wendy Hames