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IBM RISC Supercomputer Will Provide Solutions to Critical Environmental Cleanup Problems

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March 06, 1996 Share This!

RICHLAND, Wash. — IBM announced today that a new molecular sciences laboratory in Washington state has placed an order for what will be the most powerful IBM parallel computer ever. The 472-processor RS/6000* Scalable POWERparallel Systems* (SP*) — an IBM parallel processing supercomputer — has been purchased by the Environmental Molecular Sciences Laboratory (EMSL) at the U.S. Department of Energy's (DOE) Pacific Northwest National Laboratory.

The multi-million dollar system will form the cornerstone of the EMSL's molecular science computing facility, and will be used primarily for research on critical environmental problems such as cleaning up polluted sites and safely treating and storing radioactive waste.

Computational simulations and modeling performed on the new computer will further molecular-level understanding of the physical, chemical and biological processes that underlie environmental remediation, waste processing and related health and ecological effects.

When fully installed in the spring of 1997, the EMSL's supercomputer system will be the most powerful RS/6000 SP in the world, with the capacity to operate at over 200 peak GigaFLOPS (billions of floating-point operations per second).

"The IBM RS/6000 SP will be the EMSL's primary high-performance production computing system," said Ray Bair, deputy director of computing and information sciences at the EMSL. "It will enable EMSL researchers to perform environmental molecular science research that is essential to cleaning up the environment faster and more cost effectively.

For example, large-scale computational chemistry calculations will be used to aid in the design of new materials. These calculations will help design compounds to separate radionuclides from other wastes, engineer enzymes to enhance the biodegradation of organic wastes and develop new materials to contain radioactive wastes for short and long term storage."

"The scalable parallel processing power of the RS/6000 SP system will allow us to tackle the full range of scientific research areas important to the DOE's environmental goals," added Robert Eades, manager of the molecular science computing facility in the EMSL. "EMSL scientists will be able to model the migration of contaminants below ground, on the earth's surface and in the air. Computations can predict the fate of those contaminants, and simulations can help in the design and execution of any required remedial actions. This system also will be used in chemical process modeling — to minimize the construction and operational costs in facilities built to treat the DOE's legacy of stored wastes — and to maximize worker safety."

EMSL scientists are developing a new generation of molecular modeling software, such as NWChem and ECCE', to take full advantage of the parallel computing power of the RS/6000 SP system. NWChem will provide users with an order of magnitude more computing capability than is currently available on conventional supercomputers. ECCE' integrates NWChem and other codes into a seamless user environment so scientists can perform complex molecular modeling and simulation tasks on the RS/6000 SP system from their desktop workstations.

"With the IBM RS/6000 SP system as the workhorse of their new Molecular Science Computing Facility, the scope of research that will be conducted at the EMSL over the next few years will have a tremendous impact in developing an effective science-based strategy for addressing the nation's environmental problems," said Mark Bregman, general manager, IBM RS/6000 Division. "High-performance computing and simulation dramatically reduce how long it takes to solve critical research problems. It enables researchers to better focus their experimental studies and extend the range of problems that can be solved."

The computer system will be delivered to the EMSL's molecular science computing facility in two phases. In June 1996, IBM will install a current-generation RS/6000 SP system with 192 application processors, 27 gigabytes (GB) of memory, and 566 GB of disk storage. In March 1997, IBM will then install the final system — a next-generation RS/6000 SP system with 432 application processors plus 40 more processors driving the parallel disk system and network connections. This system will have 62 GB of memory and 1,238 GB of disk storage.

IBM's Serial Storage Architecture (SSA) disk arrays and Magstar removable tape will comprise the high-performance data storage subsystem for the RS/6000 SP. The RS/6000 SP system will connect to the EMSL's existing HIPPI and ATM networks to provide a truly open systems implementation. Combined, these technologies will provide a state-of-the-art system that will be both expandable and upgradeable as newer technologies are introduced.

Tags: Environment, Fundamental Science, Computational Science, EMSL, Operations, Environmental Remediation, Chemistry, Supercomputer, Facilities

PNNL LogoEMSL, the Environmental Molecular Sciences Laboratory, is a DOE Office of Science user facility. Located at Pacific Northwest National Laboratory in Richland, Wash., EMSL offers an open, collaborative environment for scientific discovery to researchers around the world. Its integrated computational and experimental resources enable researchers to realize important scientific insights and create new technologies. Follow EMSL on Facebook, LinkedIn and Twitter.

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