Blue Waters petascale supercomputer now in friendly user phase

The full Blue Waters petascale computing system is now available in “friendly-user” mode to the National Science Foundation-approved science and engineering teams. These groups from across the country will use Blue Waters for challenging research in weather and climate, astrophysics, biomolecular systems, and other fields.

Blue Waters is one of the largest computing systems in the world, consisting of 237 racks of Cray XE6 nodes, 32 racks of Cray XK7 nodes with NVIDIA® GK110 Kepler GPUs, and over 25 petabytes of usable online storage. All the computational and online storage hardware is in place and has passed preliminary testing at scale. NCSA and Cray are conducting functionality, feature, performance, and reliability testing of the system at full scale. As these tests are completed, a representative production workload of science and engineering applications will run on the full Blue Waters system during an extensive availability test period.

Selected “friendly users” will have access to the entire system during this window in order to help the Blue Waters team test and evaluate the full system and to expedite the Petascale Computing Resource Allocation (PRAC) teams’ ability to use the full Blue Waters system productively as soon as it is in full production status.

Many of the PRAC teams used the Blue Waters Early Science System in the spring, achieving impressive results using just 15% of the full Blue Waters system configuration:

• A team led by University of Illinois biophysicist Klaus Schulten pursued three projects using the Early Science System. Their runs studying the HIV virus capsid yielded some unanticipated results. Enabled by the 2.9 release of NAMD, which includes a high-performance interface to the Cray Gemini network of Blue Waters, the Schulten team was able to explore aspects of the HIV capsid’s structural properties in a 100-nanosecond simulation. This simulation revealed that the capsid is stabilized in a manner other than has sometimes been proposed. A manuscript is being prepared for publication detailing their findings.
• The PRAC team led by Robert Sugar of the University of California, Santa Barbara, used the Early Science System to complete their calculation of the spectroscopy of charmonium, the positronium-like states of a charm quark and an anticharm quark. They did this using lattice gauge theory, an ab initio version of quantum chromodynamics (QCD) that can be simulated numerically. Their simulation produced a wealth of data with, particularly the mass splittings of the 1S and 1P states. And the team is very pleased that with Blue Waters, statistical errors have been significantly reduced from previous studies. They presented their findings at the Lattice 2012 conference in Cairns, Australia, in June.

Blue Waters is designed for the most data-, memory- and compute-intensive computational science and engineering work and to provide sustained performance of 1 petaflop on a range of science and engineering applications. The benchmark codes that measure the performance of Blue Waters include DNS3D, VPIC, MILC/Chroma, NAMD, NWChem, GAMESS, Paratec, PPM, QMCPACK, SPECFEM3D, and WRF.

The Blue Waters project is supported by the National Science Foundation and the University of Illinois.

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