Moving Computational Sciences Forward at PNNL

By Lisa Teske

December 9, 2005

Being the new editor for Pacific Northwest National Laboratory's magazine, I was a little apprehensive about meeting the force behind the Laboratory's newest research directorate. But within minutes, Associate Laboratory Director Dr. George Michaels put all concerns to rest as he laid out his vision for the Computational and Information Sciences Directorate (CISD), PNNL's fastest growing research directorate.

In a matter of hours, it became clear why George, as he prefers to be called, is considered a visionary in his field. As I dug into his background, I found that his youthful interests in electrical engineering hinted at the early makings of a computer engineer. However, graduate studies in biochemistry and molecular biology took him down another path. The years that followed engaged George in the fundamental sciences, which allowed him to test an emerging research technique—relying on computers as a primary tool of scientific discovery.

Much of his career has focused on computational analysis and applying statistical models for fundamental science research. Coincidentally or not, that is PNNL's approach. Every day, researchers push the boundaries on scientific understanding with the strength of high-performance and data-intensive computers behind them. As CISD's leader, George Michaels is leading the charge to provide the best-in-class tools for the next generation of discovery.

Teske: Why did PNNL establish the Computational and Information Sciences Directorate?

Michaels: PNNL has had pockets of expertise in this area scattered across the Laboratory for years. With CISD, we centralized our expertise and created a critical mass in a variety of areas. This approach allows PNNL to advance the sciences using computation as a tool to better serve the Department of Energy, the Department of Homeland Security (DHS) and other clients.

The team delivering this capability is impressive on several levels. First, the staff has achieved a high level of art in practicing teamwork. The other thing about this group is that it is driven to impact the big picture. Many members are key national figures. They lead initiatives for the government at the lab system-wide level and, of course, within PNNL. We have experts in homeland security, materials science and engineering, mathematics, and information technology and infrastructure. I could spend hours talking about the talent in this group. For the kind of diverse projects we do at PNNL, it is essential to have world-class multidisciplinary contributors as part of the mix. And we do.

Teske: What is unique about PNNL's work in this area?
 
Michaels: What sets PNNL apart is that everything we do focuses on taking science to solutions. Whatever mission we apply it to—national security, environmental technologies, energy sciences—computation is an integral piece of delivering science-based solutions. It has become the foundation upon which the other mission areas build and advance their work.

With the current national challenge of data-intensive computing, we have refocused our computational expertise there. The fact is that the nation has spent a lot of time generating a lot of data. One of the fundamental problems with preventing 9/11 had to do with the fact that we had data scattered across multiple agencies. We didn't have the tools to bring it all together. Bringing large data sets together for analysis requires a different computing approach; it requires tools that transform data into information that gives us knowledge we can use. At PNNL we are focused on data-intensive computing—it's one of our central activities.

Teske: How is computation directly affecting PNNL's initiatives?
 
Michaels: One of the ways we are making a difference is in the area of information analytics. PNNL excels in developing sensors and collecting data. Computational sciences provide the tools that allow us to understand that data in real time; we use high-performance computing and data-intensive computing to do it. So whether we are looking at climate change scenarios or cloud physics or doing threat and vulnerability analysis for DHS, we provide the tools that allow that important work to move ahead.

We also contribute substantially to the Lab's emerging strengths in predictive biology and energy sciences, nanoscience, and energy conversions, all which are central to much of the work going on in the fundamental sciences and the environmental technology groups. There is an overlap in the analytics methodologies developed for bioinformatics with those used for national security and homeland security analytics. So what we are doing is very synergistic across the board.

Teske: What was accomplished in the first year?

Michaels: Strategy. We sought to answer the questions: “How are we going to be a world-class computational sciences contributor? What do we need to do to deliver the big picture—for PNNL's mission?”

One of the early challenges of starting a new directorate was identifying who needed to be a part of it. We pulled together folks from several research areas—Fundamental Science, National Security, Energy Sciences and Technology—to create this group. We started out with about 420 people, and we've hired 50+ more since October 2004.

An exciting development this year is winning a large DOE grant for a new multiscale mathematics program. Our plan is to take mathematics to a level where it can help researchers break through barriers in understanding complex physical processes involving extremely long scales of time or distance. It has potential applications in fuel cell research, efficient engine design, and design of materials atom by atom.

Teske: So now you have a strong team in place and a clear mission. What's next?
 
Michaels: The big challenge I have put to the team is to double our business volume by 2009. That means we must initiate a variety of new programs and take on a larger client base while maintaining our high level of service. An example of that growing volume and diversity is the recent $3 million project awarded to us by the National Institutes for Health for computational biology work. We are modeling protein properties and particular bacteria that are problematic for folks who have cystic fibrosis.

I also foresee that we will lead the charge into the petascale computing arena. Currently, we're in the terabyte scale. The Environmental Molecular Sciences Laboratory (EMSL) supercomputer has 11.8 teraflops of performance. By 2009, I think supercomputers will be 10,000 times more powerful and be able to address very large, data-intensive work.

With that capability, I see us advancing information-based science, which will revolutionize how scientific research is done. From a computing standpoint, technology currently cannot manage the large-scale and data-intensive enterprises. That means we will have to address the need for new approaches in computing, databases, and knowledge discovery, which is what we're doing right now. Information-based sciences will allow researchers to holistically address very complex problems.

Teske: How do partnerships play into the team's success?

Michaels: We broadly partner with government and industry entities. Partnerships are synergistic because no single entity has all of the expertise to cover every mission area. It makes sense to partner across the lab system because we have common funding and management functions.

For example, we worked with Hewlett-Packard to develop what was the fastest computer in DOE's Office of Science for about three years. We haven't really done much to that machine since and yet it is still among the 20 fastest in the world. We're working on upgrading it through other partnerships so that we can increase its power and applicability to bigger science challenges undertaken by EMSL.

We partner extensively with other national laboratories. Right now, we're working with two laboratories in the Office of Science network to define the needs for the next generation of bandwidth and the most effective use of it.

So partnerships are very useful. I think the joint ownership of our collaborations motivates every partner to own the problem and to work effectively towards an integrated solution.

Teske: What is it about leading the Lab's CISD business that motivates you?

Michaels: Good question. The truth about me is that I really like taking on new challenges. I'm something of a risk taker—in terms of going in new directions. So this new direction of data-intensive computing motivates me to make a significant contribution. Another factor is the talented people here; they work well together and like working together. One of my career mantras has been that work needs to be focused and fun. If not, there are plenty of other things to do. The fact is that we are enjoying our work. In taking on new things, we are making a difference in the scientific community…and the world. That's what drives me and the directorate.

This article originally appeared in the Fall 2005 issue of Breakthroughs Magazine, a publication of Pacific Northwest National Laboratory.

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industry updates delivered to you every week!

Q&A with Nvidia’s Chief of DGX Systems on the DGX-GB200 Rack-scale System

March 27, 2024

Pictures of Nvidia's new flagship mega-server, the DGX GB200, on the GTC show floor got favorable reactions on social media for the sheer amount of computing power it brings to artificial intelligence.  Nvidia's DGX Read more…

Call for Participation in Workshop on Potential NSF CISE Quantum Initiative

March 26, 2024

Editor’s Note: Next month there will be a workshop to discuss what a quantum initiative led by NSF’s Computer, Information Science and Engineering (CISE) directorate could entail. The details are posted below in a Ca Read more…

Waseda U. Researchers Reports New Quantum Algorithm for Speeding Optimization

March 25, 2024

Optimization problems cover a wide range of applications and are often cited as good candidates for quantum computing. However, the execution time for constrained combinatorial optimization applications on quantum device Read more…

NVLink: Faster Interconnects and Switches to Help Relieve Data Bottlenecks

March 25, 2024

Nvidia’s new Blackwell architecture may have stolen the show this week at the GPU Technology Conference in San Jose, California. But an emerging bottleneck at the network layer threatens to make bigger and brawnier pro Read more…

Who is David Blackwell?

March 22, 2024

During GTC24, co-founder and president of NVIDIA Jensen Huang unveiled the Blackwell GPU. This GPU itself is heavily optimized for AI work, boasting 192GB of HBM3E memory as well as the the ability to train 1 trillion pa Read more…

Nvidia Appoints Andy Grant as EMEA Director of Supercomputing, Higher Education, and AI

March 22, 2024

Nvidia recently appointed Andy Grant as Director, Supercomputing, Higher Education, and AI for Europe, the Middle East, and Africa (EMEA). With over 25 years of high-performance computing (HPC) experience, Grant brings a Read more…

Q&A with Nvidia’s Chief of DGX Systems on the DGX-GB200 Rack-scale System

March 27, 2024

Pictures of Nvidia's new flagship mega-server, the DGX GB200, on the GTC show floor got favorable reactions on social media for the sheer amount of computing po Read more…

NVLink: Faster Interconnects and Switches to Help Relieve Data Bottlenecks

March 25, 2024

Nvidia’s new Blackwell architecture may have stolen the show this week at the GPU Technology Conference in San Jose, California. But an emerging bottleneck at Read more…

Who is David Blackwell?

March 22, 2024

During GTC24, co-founder and president of NVIDIA Jensen Huang unveiled the Blackwell GPU. This GPU itself is heavily optimized for AI work, boasting 192GB of HB Read more…

Nvidia Looks to Accelerate GenAI Adoption with NIM

March 19, 2024

Today at the GPU Technology Conference, Nvidia launched a new offering aimed at helping customers quickly deploy their generative AI applications in a secure, s Read more…

The Generative AI Future Is Now, Nvidia’s Huang Says

March 19, 2024

We are in the early days of a transformative shift in how business gets done thanks to the advent of generative AI, according to Nvidia CEO and cofounder Jensen Read more…

Nvidia’s New Blackwell GPU Can Train AI Models with Trillions of Parameters

March 18, 2024

Nvidia's latest and fastest GPU, codenamed Blackwell, is here and will underpin the company's AI plans this year. The chip offers performance improvements from Read more…

Nvidia Showcases Quantum Cloud, Expanding Quantum Portfolio at GTC24

March 18, 2024

Nvidia’s barrage of quantum news at GTC24 this week includes new products, signature collaborations, and a new Nvidia Quantum Cloud for quantum developers. Wh Read more…

Houston We Have a Solution: Addressing the HPC and Tech Talent Gap

March 15, 2024

Generations of Houstonian teachers, counselors, and parents have either worked in the aerospace industry or know people who do - the prospect of entering the fi Read more…

Alibaba Shuts Down its Quantum Computing Effort

November 30, 2023

In case you missed it, China’s e-commerce giant Alibaba has shut down its quantum computing research effort. It’s not entirely clear what drove the change. Read more…

Nvidia H100: Are 550,000 GPUs Enough for This Year?

August 17, 2023

The GPU Squeeze continues to place a premium on Nvidia H100 GPUs. In a recent Financial Times article, Nvidia reports that it expects to ship 550,000 of its lat Read more…

Shutterstock 1285747942

AMD’s Horsepower-packed MI300X GPU Beats Nvidia’s Upcoming H200

December 7, 2023

AMD and Nvidia are locked in an AI performance battle – much like the gaming GPU performance clash the companies have waged for decades. AMD has claimed it Read more…

DoD Takes a Long View of Quantum Computing

December 19, 2023

Given the large sums tied to expensive weapon systems – think $100-million-plus per F-35 fighter – it’s easy to forget the U.S. Department of Defense is a Read more…

Synopsys Eats Ansys: Does HPC Get Indigestion?

February 8, 2024

Recently, it was announced that Synopsys is buying HPC tool developer Ansys. Started in Pittsburgh, Pa., in 1970 as Swanson Analysis Systems, Inc. (SASI) by John Swanson (and eventually renamed), Ansys serves the CAE (Computer Aided Engineering)/multiphysics engineering simulation market. Read more…

Choosing the Right GPU for LLM Inference and Training

December 11, 2023

Accelerating the training and inference processes of deep learning models is crucial for unleashing their true potential and NVIDIA GPUs have emerged as a game- Read more…

Intel’s Server and PC Chip Development Will Blur After 2025

January 15, 2024

Intel's dealing with much more than chip rivals breathing down its neck; it is simultaneously integrating a bevy of new technologies such as chiplets, artificia Read more…

Baidu Exits Quantum, Closely Following Alibaba’s Earlier Move

January 5, 2024

Reuters reported this week that Baidu, China’s giant e-commerce and services provider, is exiting the quantum computing development arena. Reuters reported � Read more…

Leading Solution Providers

Contributors

Comparing NVIDIA A100 and NVIDIA L40S: Which GPU is Ideal for AI and Graphics-Intensive Workloads?

October 30, 2023

With long lead times for the NVIDIA H100 and A100 GPUs, many organizations are looking at the new NVIDIA L40S GPU, which it’s a new GPU optimized for AI and g Read more…

Shutterstock 1179408610

Google Addresses the Mysteries of Its Hypercomputer 

December 28, 2023

When Google launched its Hypercomputer earlier this month (December 2023), the first reaction was, "Say what?" It turns out that the Hypercomputer is Google's t Read more…

AMD MI3000A

How AMD May Get Across the CUDA Moat

October 5, 2023

When discussing GenAI, the term "GPU" almost always enters the conversation and the topic often moves toward performance and access. Interestingly, the word "GPU" is assumed to mean "Nvidia" products. (As an aside, the popular Nvidia hardware used in GenAI are not technically... Read more…

Shutterstock 1606064203

Meta’s Zuckerberg Puts Its AI Future in the Hands of 600,000 GPUs

January 25, 2024

In under two minutes, Meta's CEO, Mark Zuckerberg, laid out the company's AI plans, which included a plan to build an artificial intelligence system with the eq Read more…

Google Introduces ‘Hypercomputer’ to Its AI Infrastructure

December 11, 2023

Google ran out of monikers to describe its new AI system released on December 7. Supercomputer perhaps wasn't an apt description, so it settled on Hypercomputer Read more…

China Is All In on a RISC-V Future

January 8, 2024

The state of RISC-V in China was discussed in a recent report released by the Jamestown Foundation, a Washington, D.C.-based think tank. The report, entitled "E Read more…

Intel Won’t Have a Xeon Max Chip with New Emerald Rapids CPU

December 14, 2023

As expected, Intel officially announced its 5th generation Xeon server chips codenamed Emerald Rapids at an event in New York City, where the focus was really o Read more…

IBM Quantum Summit: Two New QPUs, Upgraded Qiskit, 10-year Roadmap and More

December 4, 2023

IBM kicks off its annual Quantum Summit today and will announce a broad range of advances including its much-anticipated 1121-qubit Condor QPU, a smaller 133-qu Read more…

  • arrow
  • Click Here for More Headlines
  • arrow
HPCwire