HPCwire: Researchers Will Use IBM Blue Gene to Study Water

The Leading Source for Global News and Information Covering the Ecosystem of High Productivity Computing

HPCwire >> Off the Wire

March 03, 2006

Researchers Will Use IBM Blue Gene to Study Water

Familiar as it is, there's a lot we don't know about water -- such as the structure taken up by liquid water molecules. With a grant of time on one of the fastest computers in the U.S., researchers at UC Davis, Lawrence Livermore National Laboratory and UC Berkeley hope to plunge into the problem and come up with some answers.

"Water is unique. It shouldn't be a liquid at this temperature," said Giulia Galli, professor of chemistry at UC Davis and principal investigator on the project.

Studies on the structure of liquid water date back to 1893. Until recently, water molecules were thought to cluster in tetrahedral groups of four. But in 2004, researchers at the Stanford Linear Accelerator Center claimed to have found structures of rings and chains instead. Another team at the Lawrence Berkeley Laboratory conducted similar experiments and reaffirmed the old tetrahedral model.

The question has yet to be resolved by experiments, which are incredibly difficult to do, Galli said. The problem is also too complicated for a purely theoretical approach, but can be investigated by computational modeling, said co-investigator Francois Gygi, professor of applied science at UC Davis.

Starting from very basic "first principles" about hydrogen and oxygen atoms, Galli, Gygi, David Prendergast and Jeffrey Grossman at UC Berkeley, and Eric Schwegler at the Lawrence Livermore Lab will run computational models of water and see how it ought to behave.

"We start from the beginning and see what comes out," said Galli.

The experiments will run on the IBM Blue Gene supercomputer at Argonne National Laboratory, using a grant of 2.5 million hours of computer processor time awarded through the U.S. Department of Energy's INCITE (Innovative and Novel Computational Impact on Theory and Experiment) program. One of the newest supercomputers in the U.S., the Argonne lab's machine has 1,000 nodes with two processors each. The researchers expect that the experiments will actually take about two months of computer time spread over several months.

The researchers are also interested in how water behaves when it is squeezed into very small spaces, such as a carbon nanotube. That behavior might have implications for using nanotechnology to build very small devices that can handle liquids.

-----

Source: UC Davis News Service

Article Tools

Share Options

(Digg, Technorati, more)

Subscribe

Subscribe to HPCwire

Discussion

There are 0 discussion items posted.

Join the Discussion

You must be a registered user in order to comment on HPCwire stories.

Members enjoy:

	Access to Special Content, including Podcasts, Webcasts, and Whitepapers and more!
	Ability to take an active role in the discussions that are shaping the HPC technology discipline!
	Special offers available only to HPCwire members!

Become a Registered User Today!

Registered Users Log in Here to Comment

Email Address:	Password (case sensitive)

Remember me	Forgot Password?

RSS Feeds

Feeds by Topic

Feeds by Industry

Feeds by Content Type

Feature Articles

The Week in Review

The ACM Turing Award goes to the creator of the modern personal computer; and Voltaire announces a mid-range InfiniBand switch and new technology that accelerates distributed applications. We recap those stories and more in our weekly wrapup.
Read More...

Florida State Gives Virtual SMPs a Spin

The prospects for virtual SMP technology got another boost last month when Florida State University announced it had installed a new HPC system from 3Leaf Systems. The servers are being housed at the university's HPC facility and will be used across a range of scientific disciplines.
Read More...

HPC Powers Bobsled Team to Olympic Gold

For the first time in 62 years, the four-man Olympics bobsled team from the US captured the gold medal, setting a course world record in the process. The winning bobsled had some state-of-the-art engineering behind it, including CFD software from Exa Corporation. As it turned out, that software may have proved to be the margin of difference in the race.
Read More...

Read more HPCwire features...

Top Headlines

GP-GPUs: OpenCL Is Ready For The Heavy Lifting

Mar 11 | Linux Magazine | CUDA may be the rage, but OpenCL is a standard that has some features you may need. Read more...

Can Free Software Drive the Fourth Paradigm?

Mar 09 | Free Software Magazine | Data-driven computing will need open software. Read more...

Graphics Card Maker Turns to High-Performance Bioinformatics

Mar 09 | Bio-IT World | Tahoe Informatics founder eyes GPUs, CUDA software. Read more...

CFD: Light at the End of the Tunnel?

Mar 08 | Sporting Life | Formula One engineers differ on benefits of CFD. Read more...

AMD Tries to Draw Intel Into Chip Battle

Mar 08 | InfoWorld | AMD offers up 48-core server prize. Read more...

Read more headlines...

Featured Whitepapers

Virtualization for Aggregation And The vSMP Architecture™

Jan 12 | | In-depth look at vSMP Foundation server virtualization technology, technical implementation, use cases and capabilities. The technical whitepaper provides an architectural overview and details on the three vSMP Foundation products: vSMP Foundation for SMP, vSMP Foundation for Cluster and vSMP Foundation for Cloud.

Copper Cable Technologies for High Performance Computing

Jan 18 | | This white paper discusses Gore’s copper cable assemblies, and how they continue to exceed the standards for providing reliable, cost-effective solutions for high-performance computer applications.

View the White Paper Library

Multimedia

Webcast: Virtualized Data Center Roundtable

Join this online panel discussion for live Q&A with leading industry experts, analysts, and end-users to discuss the latest innovations, best practices, barriers to implementation, and measurable benefits of server virtualization with a particular focus on today's real world solutions.

Webcast: Watch SC09 Birds of a Feather Video: Scalable Fault-Tolerant HPC Supercomputers

Learn about scalable fault-tolerant architectures and examples of energy efficient and scalable supercomputing clusters using dual QDR InfiniBand to combine capacity computing with network failover capabilities with the help of programming languages such as MPI and a robust Linux cluster management package.

Webcast: High Performance Computing for a Smarter Planet

LIVE@SCO9: The IBM team discusses new innovations in hardware, software and services that help clients better understand their workloads and get insight from their R&D efforts. Technology demonstrations include the soon-to-be-released Power7 HPC processor, the DCS990 system with 2.4 petabytes of storage, the xCAT management tool, secure HPC cloud computing and more. Winners of two HPCwire Readers' and Editors’ Choice Awards! Take the IBM virtual tour at SC09 or more information go online to: http://www-03.ibm.com/systems/deepcomputing/sc09.html