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August 17, 2007

Move Up the Scale

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Scientists Benefit From CPU-Hour Reimbursement Program to Improve Code Performance

NERSC's large-scale reimbursement program has provided nearly six million computing hours so far this year to 21 projects that have taken advantage of the opportunity to scale their runs in preparation for using the new Cray XT4 system.

The program has set aside nine million computing hours on Seaborg this year so far to encourage researchers to improve their codes for large runs on the new Cray, Franklin, once it enters production later this year.

The incentive has attracted projects from a variety of scientific disciplines including astrophysics, life sciences, fusion, chemistry and climate research. Scientists say the program has enabled them to pinpoint and resolve issues before running jobs on Franklin.

"We have participated in the Scaling Reimbursement program in order to tackle the problem of testing the predictive power of new empirical force fields for biomolecular simulation. Our system of interest is the Abeta peptide and various sub-peptides which are associated in the formation of amyloid plaques in Alzheimer's Disease," said Nicolas Lux Fawzi, a UC Berkeley scientist on a research team led by Teresa Head-Gordon at Berkeley Lab. "We have used the CPU time in the program to demonstrate that we can run large parallel simulations on 1,024 processors using the replica exchange technique to generate the complete equilibrated ensemble for our system at a range of temperatures.

"We have very much enjoyed the chance to work with NERSC as part of the scaling program. We've received some excellent input from the NERSC staff on how to evaluate and improve the scaling of the code."

Franklin, which arrived at NERSC earlier this year, has more than 19,000 processors and can deliver 10 times more computing power than any existing NERSC system. Franklin can provide a sustained performance of at least 16 trillion calculations per second, with a theoretical peak speed of more than 100 teraflop/s.

The reimbursement program is open to all NERSC users and requires researchers to run 1,024- to 1,500-processor jobs on Seaborg, depending on whether they have participated in the program in the past. The target is to carry out a run on at least 2,418 CPUs. Each project can get a maximum reimbursement of 500,000 hours this year. Scientists also have to use the Integrated Performance Monitoring (IPM) software to gather performance information about each run.

"The quantum Monte Carlo methods developed in the Lester group are naturally amenable to parallel computing. Historically, our production jobs have run on several hundred processors with near perfect parallel efficiency," said Brian Austin, a researcher in a group led by William A. Lester, Jr., a UC Berkeley chemistry professor and Berkeley Lab researcher. "The advent of near-petascale computers such as Franklin will bring jobs with thousands of processors into the norm. In this regime, subtle changes to our mode of parallel communication have dramatic effects that were unnoticeable at previous scales: communication time increased from 2 percent to almost 50 percent as the number of processors increased from 512 to 2,048. The reimbursement program has been essential to our exploration and resolution of these issues."

Don Lamb, a University of Chicago scientist who leads a supernovae research project, also is an active participant in the reimbursement program. Lamb is a recipient of this year's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) awards, a program by the DOE Office of Science to support large-scale projects in national labs, universities and industry.

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