Mardi Schmieder, 612/683-3538 CRAY RESEARCH ANNOUNCES NEW VERSION OF CHEMISTRY SOFTWARE FOR MOLECULAR MODELING UniChem 2.0 Supports More Workstations, Has Improved DGauss Performance EAGAN, Minn., Aug. 23, 1993 -- Cray Research, Inc. announced today the new release of UniChem, the company's computational quantum chemistry software package. UniChem 2.0, the new version of the product made available today, introduces significant new functionality and performance improvements. These improvements, the company said, are important because of the growing use of computational chemistry in the pharmacological, agrochemical, materials, and chemical industries. UniChem is unique because it incorporates three major computational techniques into an integrated product with a single graphical user interface (GUI). Components of UniChem include MNDO91 for semi-empirical techniques, Cray Research-developed DGauss for density functional theory (DFT), and CADPAC for ab initio computations. UniChem also includes an interface to a number of other chemistry codes, including the popular Gaussian 92 program. The product seamlessly connects the GUI running on a workstation with the chemistry codes running on a Cray Research supercomputer, putting the power of a supercomputer on users' desktops, said Thomas Raeuchle, manager of Unichem development at Cray Research. With the Attachers' Toolkit, a new feature of UniChem 2.0, users can add their own codes to the software system. "With UniChem, chemists have a choice to use whatever code or method they prefer without spending the time to learn a new user interface or input format," Raeuchle said. He noted that the Attachers' Toolkit makes UniChem 2.0 particularly attractive, since users can now access their own in-house codes through the GUI. A key component of the new UniChem system is DGauss 2.0, which offers significant performance improvements over previous releases of the code. This includes an increase in performance that reduces time-to-solution by as much as a factor of two; an increase in numerical precision by a factor of 1,000; and a reduction in the memory requirements by as much at 30 percent, according to George Fitzgerald, manager of the DGauss project. "Such advances are important in maintaining DGauss as a leading code in the field of quantum chemistry," Fitzgerald said. "DGauss is fast becoming a key code in the pharmacological, agrochemical, materials, and chemical industries by offering an accurate and computationally efficient way of performing theoretical calculations on atoms, molecules, and molecular clusters." UniChem 2.0 is also available with X-Window System graphics, allowing the GUI to be displayed on any workstation or terminal client supporting the X-Windows System protocol. In the past, UniChem was available on Cray Research supercomputers and SGI workstations only. Although SGI hardware is still required to drive the graphics, a single SGI system can now act as a server for a number of users, enabling users with their own X-Window System-based terminal or workstation to use UniChem to view and edit molecular structures, setup and launch jobs and display numerical results of various calculations performed on the supercomputer, Raeuchle said. He also noted that in March 1993 Cray Research introduced its workstation version of UniChem. This move, he said, is expected to help establish UniChem as a computational chemistry standard by allowing those chemists that more frequently use their desktop resources for computational problem-solving to benefit from the key features of the robust and versatile UniChem software package. "The availability of UniChem on other platforms is important to the future of the product and to our current and prospective customers," said Raeuchle. "Today, there are many workstation options and chemists are seeking the optimal solution for their computing needs. Since the UniChem environment remains the same across all hardware platforms, users of UniChem can now easily migrate to the supercomputer when their calculations become so large that is no longer practical to perform them on their desktop resource." UniChem, introduced in Feb. 1991, was developed by Cray Research in conjunction with an international consortium of leading chemical and pharmaceutical companies that have adopted - more - supercomputing as a key part of their research and development efforts. The continually enhanced software links the power of Cray Research supercomputers with the convenience and visualization capabilities of workstations. UniChem is based on distributed processing, an increasingly common method of supercomputing that allows the supercomputer to quickly calculate the large numerical problem and the workstation to post-process and visualize the supercomputer's numerical output in the form of easily understood images. Chemists from industry, research and academia have been using UniChem software for the past two years to model and explore a wide variety of complex molecular systems at new levels of detail from their desktop computers, Cray Research officials said. There are currently more than 35 copies of the software package in use worldwide at leading universities, government research laboratories, and at chemical, pharmaceutical and petroleum companies. Cray Research creates the most powerful, highest-quality computational tools for solving the world's most challenging scientific and industrial problems. ###