Understanding HIV drug-resistance: A snapshot of the HIV-1 protease (a key protein that is the target for the protease inhibitor drugs) from a computational simulation. Mutations from the "wildtype" can occur within the active site (G48V) and at remote locations along the protein chain (L90M ). The "asp dyad" is at the centre of the active site, where polyprotein changes are snipped by the enzyme; this is the region that any drug must occupy and block.
Credit: Peter Coveney, University College London. Texas Advanced Computing Center.
Ranger, the most powerful supercomputing system in the world for open science research, entered full production on Feb. 4. Open science research makes clear accounts of methodology, along with data and results extracted therefrom, freely available. Ranger, which will enable the leading scientists in the country to advance and accelerate computational research in all scientific disciplines, was dedicated by the National Science Foundation (NSF) and the Texas Advanced Computing Center (TACC) on Feb. 22 at the University of Texas at Austin. NSF's Office of Cyberinfrastructure Director Daniel E. Atkins represented NSF at the ceremony and delivered remarks on this historic occasion.
"Ranger is the first leadership computational resource provided under the National Science Foundation 'Track 2 initiative' and the first machine funded through the newly formed Office of Cyberinfrastructure," he said. The Track 2 initiative is NSF's four-year activity designed to fund the deployment and operation of up to four leading-edge computing systems that will greatly increase the availability of computing resources to U.S. researchers. The Ranger award, the largest NSF grant to the University of Texas at Austin, was made after the evaluation of selection criteria that were "multi-faceted, including not only raw performance of the machine, but also effective education and outreach commitments, institutional competency and commitment for service to the national research community," noted Atkins.
"Ranger is a dramatic step forward in offering computational resources for the open science research community," he said, stressing that computational and data processing resources such as those provided by Ranger are now absolutely essential to frontier research in almost every field of science and engineering. He called Ranger and associated visualization services "a tool for finding knowledge 'needles' in enormous digital data 'haystacks,' and then integrating these needles into spires of insight and breakthrough discovery."
Ranger offers more than six times the performance of the prior largest system for open science research. The boost in performance offered by Ranger relative to the previously largest open science machine is comparable to reducing the flight time from New York to London to just one hour.
Atkins provided context for the new Ranger facility, as a part of a larger network of integrated resources available for the nation's research communities known collectively as the "TeraGrid." "Ranger brings a quantum leap in computational power and memory capacity to the TeraGrid and is a major step forward towards the next goal of computing at sustained rates of 10 to the 15th operations per second-at the petascale level," he said.
Ranger's deployment marks the beginning of the Petascale Era in high-performance computing (HPC) where systems will approach a thousand trillion floating point operations per second and manage a thousand trillion bytes of data.
Ranger is the largest HPC computing resource on the NSF TeraGrid, a nationwide network of academic HPC centers that provides researchers and scientists access to large-scale computing power and resources. Ranger will provide more than 500 million processor hours of computing time to the science community, performing more than 200,000 years of computational work over its four-year lifetime.
Ranger and other petascale systems to follow will address a number of of society's most pervasive grand challenges including global climate change, water resource management, new energy sources, natural disasters, new materials and manufacturing processes, tissue and organ engineering, patient-specific medical therapies, and drug design. These issues cannot be addressed or overcome without modeling and simulation.
Ranger is a collaboration among TACC, The University of Texas at Austin's Institute for Computational and Engineering Sciences (ICES), Sun Microsystems, Advanced Micro Devices, Arizona State University and Cornell University. The $59 million award covers the system and four years of operating costs.
Posted by: Ethan
Source