Press Archive

Supercomputer collaborations will lead to improved molecular software

Published 12/04/1995


Contact: Greg Koller
(509) 372-4864

RICHLAND, WA -- The Environmental Molecular Sciences Laboratory, a new facility being built by the Department of Energy to support basic research in the environmental molecular sciences, recently established strategic partnerships with three of the world's most powerful computing centers.

The partnerships will lead to improved software that can be used to help solve some of the world's most complex scientific problems, including environmental restoration, energy efficiency and biomedical challenges. The resulting research collaborations also will make molecular modeling software developed at the EMSL available to the broader scientific community.

The agreements are between the EMSL in Washington state and the San Diego Supercomputer Center, the National Energy Research Supercomputing Center in California and the Maui High Performance Computing Center in Hawaii. The EMSL is located at DOE's Pacific Northwest National Laboratory in Richland, Wash., and is funded by DOE's Office of Health and Environmental Research. Once finished, the EMSL will contain a molecular science computing facility with state-of-the-art high performance computational and visualization capabilities.

The three supercomputing centers will test, evaluate and provide access to a new generation of molecular modeling software being developed at the EMSL. "The EMSL is a world leader in developing computational chemistry codes for massively parallel computer systems," says Dr. Robert Eades, manager of the EMSL's molecular science computing facility. "The new codes show excellent performance and scalability."

"SDSC's program in developing new computational chemistry methods and our large chemist-user community will benefit greatly from this collaboration," adds Peter Taylor, associate director for scientific research and a computational quantum chemist at the San Diego facility. "In addition, we expect that the EMSL will benefit from the feedback provided by our user community."

Through the partnerships, the three supercomputer centers will gain access to the EMSL-developed molecular modeling software package called NWChem, and the molecular modeling environment called the Extensible Computational Chemistry Environment, or ECCE'.

NWChem will provide users with 10 to 100 times more computing capability than is currently available on conventional supercomputers. NWChem already features many molecular modeling techniques including Hartree-Fock, density functional, perturbation theory, first derivatives and more. Also, new capabilities are being added in each release.

"NWChem features major design improvements over traditional codes, being designed to be modular and extensible as well as highly efficient," explains Eades. "In particular, NWChem will interface readily with other program suites so existing capability can be retained, while making the new functionality accessible to others."

ECCE' integrates NWChem and other codes into a seamless environment so scientists can perform complex molecular modeling and simulation tasks from desktop workstations. ECCE' components include graphical user interfaces, visualization applications and scientific data management, all tailored for computational chemistry applications. This capability enables easy and accurate creation, visualization, storage, analysis and retrieval of molecular simulations.

According to EMSL Director Thom Dunning, the collaborations are an important step in advancing computational molecular science to a point where it can help solve the nation's most difficult environmental and other problems.

"The environmental molecular science problems that we encounter at DOE sites, whether they involve modeling the crown ethers used to extract radionuclides from complex waste mixtures or the mechanisms involved in the biodegradation of chlorinated hydrocarbons, simply cannot be solved with existing technology," he says. "NWChem and ECCE' provide the capability needed to accurately model molecules containing hundreds, even thousands, of atoms.

"The understanding of fundamental molecular processes provided by the simulations will lead not only to solutions to complex environmental remediation, waste processing, health and ecological problems, but also will lead to better energy use strategies, new biomedical technologies and numerous other advances."

Each of the three supercomputing centers is managed by a separate federal agency and, according to Eades, the agreements will bring the agencies together, allowing them to pool their findings and draw on a bigger knowledge base to solve computational molecular science problems within their jurisdiction.

The three supercomputing centers are among the most powerful computing facilities in the world. All were established to help researchers at government, university and industrial laboratories solve problems that are computationally intensive or need advanced visualization capabilities.

The San Diego Supercomputer Center operates three supercomputers -- an eight-processor vector CRAY C90, a 128-processor parallel CRAY T3D and a 400- node parallel Intel Paragon -- as well as the $6 million Advanced Scientific Visualization Laboratory. SDSC serves more than 5,100 researchers from more than 240 institutions and industrial partners. In operation since 1986, the center is administered by General Atomics for the National Science Foundation and is closely affiliated with the University of California, San Diego.

The National Energy Research Supercomputer Center is being moved from Livermore, Calif., to the Lawrence Berkeley National Laboratory in Berkeley, Calif. It is the principal supplier of production high-performance computing and networking services to the nationwide computational science community supported by DOE's Office of Energy Research. NERSC houses a CRAY Y-MP C90, two CRAY-2 production supercomputers, one CRAY T3D parallel computer, one Y-MP EL, Supercomputing Auxiliary Servers and extensive facilities for data storage and communications. The center was created in 1974 and has more than 4,000 users.

The Maui High Performance Computing Center is managed by a consortium led by the University of New Mexico under a cooperative agreement administered by the U.S. Air Force's Phillips Laboratory in Albuquerque, N.M. It houses the world's second largest installation of the IBM RS/6000 Scalable POWERparallel system, with a total of 480 processors, offering a capacity of 125 billion calculations per second (125 gigaflops). The MHPCC also provides state-of-the-art computer graphics and high performance storage system technologies. It provides training and support services to the Department of Defense, other government agencies, commercial and academic users. The MHPCC was created in September 1993 and more than 1,300 researchers worldwide use the facility.

In summer 1995, the EMSL and the Phillips Laboratory signed a Memorandum of Understanding regarding the development of NWChem at the Maui facility.

The Pacific Northwest National Laboratory in Richland and Sequim, Wash., is one of nine national, multiprogram laboratories. Battelle Memorial Institute of Columbus, Ohio, manages the facility for the Department of Energy. The $230 million EMSL is a national collaborative user facility nearing completion at the Pacific Northwest National Laboratory.