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Interview: Advancing Computational Chemistry with NWChem

Karol Kowalski, Capability Lead for NWChem Development at PNNL

“The notion of High Performance Computing is evolving over time. So what was deemed a leadership class computer five years ago is a little bit obsolete. We are talking about the evolution not only in the hardware but also in the programming models because there are more and more cores available. Orchestrating the calculations in the way that can effectively take advantage of parallelism takes a lot of thinking and a lot of redesign of the algorithms behind the calculations.”

Earthquake Prediction Using the Blue Waters Supercomputer

blue waters

The Southern California Earthquake Center (SCEC), using the power of the petascale Blue Waters Supercomputer at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, has developed a physics-based model called CyberShake that simulates how an earthquake works rather than approximating the tremors based on observations.

A Livermore Perspective on Next-Generation Computing


In this video from the Nvidia booth at SC14, Terri Quinn from LLNL presents: A Livermore Perspective on Next-Generation Computing. “Terri is responsible for an organization consisting of three divisions with over 400 technical staff working in high-performance computing, computer security, and enterprise computing. Livermore Computing (LC), LLNL’s high performance computing organization, operates some of the most advanced production classified and unclassified computing environments.”

Time to Retire the Turing Test?


If you haven’t heard, there is a new film about Alan Turing, one of the original computer scientists to ponder the question: Can machines think? Over at Kill Screen, David Shimomura writes that it may be time to put the Turing Test to bed.

Video: Energy Secretary Moniz Announces 150 Petaflop Coral Supercomputers


In this video, U.S. Secretary of Energy Ernest Moniz announces two new High Performance Computing awards to put the nation on a fast-track to next generation exascale computing, which will help to advance U.S. leadership in scientific research and promote America’s economic and national security.

Looking at the Future of HPC in Australia


In this special guest feature from Scientific Computing World, Lindsay Botten and Neil Stringfellow explain how Australia has developed a national HPC strategy to address the country’s unique challenges in science, climate, and economic development.

Using the Titan Supercomputer to find Alternatives to Rare Earth Magnets

Simulations could uncover competitive substitutes for these super strong magnets

Over at ORNL, Katie Elyce Jones writes that the US Department of Energy (DOE) is mining for alternatives to rare earth magnetic material, an obviously scarce resource. For manufacturers of electric motors and other devices, procuring these materials involves environmental concerns from mining rare earth metals, their costs, and an unpredictable supply chain.

Yet Another Mountain: CSCS Readies Piz Dora Cray XC Supercomputer

Piz Dora, the extension of Cray XC system at CSCS

“This is an addition to our existing Cray XC platform, which we have called Piz Dora,” says CSCS media spokesperson Angela Detjen. Piz Dora has a maximum capability of 1.258 petaflops – a petaflop is the equivalent of 1,000,000,000,000,000 (a quadrillion) calculations per second.”

Free eBook: Optimizing HPC Applications with Intel Cluster Tools


“Optimizing HPC Applications with Intel Cluster Tools takes the reader on a tour of the fast-growing area of high performance computing and the optimization of hybrid programs. These programs typically combine distributed memory and shared memory programming models and use the Message Passing Interface (MPI) and OpenMP for multi-threading to achieve the ultimate goal of high performance at low power consumption on enterprise-class workstations and compute clusters. The book focuses on optimization for clusters consisting of the Intel Xeon processor, but the optimization methodologies also apply to the Intel Xeon Phi coprocessor and heterogeneous clusters mixing both architectures.”

John Barr on the Power and the Processor

John Barr

In this special guest feature from Scientific Computing World, John Barr surveys the technologies that will underpin the next generation of HPC processors and finds that software, not hardware, holds the key.