CHEMISTRY

Upgrade Will Boost Computing Power To 8.6 Teraflops For Scientific Breakthroughs and Key International Collaborations -- The Swiss National Supercomputing Center (CSCS), which placed Europe's first Cray XT3 massively parallel processing (MPP) supercomputer into production in January 2006, will soon expand the already-powerful system by 50 percent to meet increasing demand from Switzerland's scientific user community. CSCS reported at the Cray User Group meeting in Lugano, Switzerland last week that it released an order to increase the size of its Cray supercomputer from 5.7 teraflops (trillions of calculation per second) to more than 8.6 teraflops by the end of August 2006. The current Cray supercomputer at CSCS, nicknamed "Horizon," was originally acquired in a joint initiative with Switzerland's Paul Scherrer Institut (PSI). It is one of Europe's most powerful supercomputers, even before the expansion. "Horizon is enabling Swiss researchers to make important breakthroughs in material science, physics, life science, chemistry, engineering sciences and other scientific fields. This powerful new supercomputer has also made CSCS a more attractive partner for high-value, high-profile collaborations within Europe and beyond," said CSCS CEO Dr. Marie-Christine Sawley. "CSCS' decision to extend their Cray XT3 supercomputer is great news. The fact that there is such strong demand only four months after starting production is an excellent proof point for the balanced architecture and ease of use of this system," said Ulla Thiel, vice president of Cray Europe. "We look forward to providing the CSCS users with even more Cray XT3 computing power for their projects and new scientific breakthroughs." Sawley said Horizon achieved 96.74 percent uptime during the first quarter of 2006, "which is very positive for a new supercomputer with leading-edge technology." Utilization for the new system was also high, with 90 percent of total available CPU cycles used during the quarter. Large scientific research projects targeted for the Cray XT3 system during the first half of 2006 include analysis of human bone structure, the environmental effects of aerosols and pollutants, anticancer drugs, nanoelectronics, molecular switches, global climate modeling and many others. All major PSI codes were successfully ported and are running on the Cray XT3 system. Horizon enables PSI scientists to achieve precise accelerator simulations for optimizing new and existing particle accelerators at PSI. Accelerator simulation codes reach strong scaling on a large numbers of processors. In another important area, Molecular Dynamics, a moldyPSI production run that took two months on PSI's prior HPC system now takes only five hours on the Cray XT3 system. CSCS is part of important collaborations within Europe and also collaborates with leading U.S. supercomputing sites that operate large-scale Cray XT3 systems, including Sandia National Laboratories; which co-developed the system's innovative "Red Storm" architecture with Cray; Pittsburgh Supercomputing Center, and Oak Ridge National Laboratory. The Cray XT3 system was designed from the ground up to deliver the cost advantages of microprocessors and to operate efficiently and reliably at large scale. The system uses Cray purpose-built interconnect technology, as well as the AMD Opteron; processor's Direct Connect architecture and HyperTransport; technology, to connect processors and memory at high speed. Each component in the Cray XT3 system, from the HPC-optimized operating system, to the high-efficiency cooling system and the integrated management system, is designed to ensure jobs involving thousands of processors run to completion. The Cray XT3 supercomputer has set new standards for systems based on standard microprocessors, demonstrating much higher percentage of peak performance on real applications. Sandia has achieved exceptional performance results at record scale since deploying the Red Storm system, running key applications across 10,000 processors or more.