New Frontiers in Leadership Computing

George Thiruvathukal, Editor in Chief

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New Frontiers in Leadership Computing, the second of a two-part Computing in Science & Engineering (CiSE) Special Issue on Leadership Computing, is now available online. In two consecutive publications, this special issue will explore nine projects that are using leadership systems to expand the frontiers of their fields.

The November/December issue features four articles on topics that include realistic airplane wing simulations, understanding processes associated with carbon sequestration, advancing accelerator science for high-energy physics, and simulating laser-plasma interactions in the National Ignition Facility Experiments.

Full articles are available with a CiSE magazine subscription.

New Frontiers in Leadership Computing [Guest Editorial]

Scientist and inventor Louis Pasteur famously spoke of the way discoveries and insights come about. “Chance,” he said, “favors only the prepared mind.”
The diverse methods scientists use to study the natural world have expanded in at least one significant way since Pasteur made his breakthroughs in the fields of chemistry and microbiology a century and a half ago—the introduction of high-performance computing, or HPC, into the process of scientific inquiry. Insights may still favor the prepared, but within the scope of modern scientific inquiry, this preparation will increasingly include computational training or the assistance of a computational scientist.

Leadership in HPC

Leadership in HPC gives any nation an enormous competitive advantage in nearly every sector of the global economy, which is why many nations are heavily investing in their domestic and collective supercomputing capabilities. For the past decade this advantage has been firmly held by the United States, ever since Congress acted in 2004 to establish the Leadership Computing Facility, or LCF. This US Department of Energy user facility, operated as two centers in Illinois and in Tennessee, represents the world's largest computational resources dedicated to open science.
Historically, DOE has been the designer, builder, and operator of the nation's most advanced large-scale R&D user facilities. And while several advanced computing architectures have factored prominently in research conducted at national laboratories since the early 1980s, the creation of the LCF formalized HPC as a nationally competitive mode of making discoveries and technological breakthroughs, joining the ranks of light sources, accelerators, colliders, experimental fusion reactors, and nanoscale research centers. The advances and innovations that come out of DOE user facilities each year are the human achievements that are helping find practical solutions to society's biggest problems.
The most important function of the Leadership Computing Facility is to align leadership systems with the needs and goals of breakthrough science projects. This means priority is given to jobs that require a large fraction of the entire machine, need to run for long periods of time, or can't be accomplished without the resources available at the facility.
The current generation of leadership systems is diverse by design: Argonne National Laboratory operates a massively parallel IBM Blue Gene/Q machine. Oak Ridge National Laboratory operates a Cray XK7, the first major supercomputing system to utilize a hybrid system of conventional CPUs and GPU accelerators. Both petascale machines enable precision calculations and long-timescale simulations, and both are manyfold times more powerful than their predecessors of just a few years ago, while occupying roughly the same space and drawing the same power.
For the computational science and engineering community, these centers host higher-fidelity physical models and numerical algorithms, more efficient and higher quality software, and better in-depth data analytics. Scientific breakthroughs often require the ability to both expand an investigation in scale and to refine it using more predictive models and techniques to home in on what is truly interesting—to dig into the outliers and look deeper into the anomalies.
To do so requires HPC capabilities. A physical process that might be revealed only in nanoseconds instead of microseconds, for example, may demand system capabilities of petaflops instead of teraflops. Access to such capabilities is what makes each new generation of leadership system so exciting.