Supercomputers in Scientific Research 2 H
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l:ffiEW Vo lume 21 Number Three 1988 Oak Ridge National Laboratory is a multiprogram, multipurpose laboratory that conducts research in the physical, chemical, and life sciences; in fusion, fission, and fossil energy; and in energy conservation and other energy-related technologies. I ON THE COVER I Th is computer graphic (produced by Pau l T. Editor Williams of the Carolyn Krause Martin Marietta Energy Systems, Associate Editor Inc., Computing Luci Bell and Tele communications Consulting Editor Division) is a Alex Zucker "finite elements" model developed Designer for vibrational analysis of part of Vick ie Conner a scanning tunneling Technical Editing microscope being Lydia Corrill built at ORNL. Color variations Photography, indicate the Graph ic Arts, and degree of surface Pri nti ng and Duplicating change (see page departments 9 for the full story). A special section of this issue is devoted to the applications of supercomputers, particularly the local Cray X-MP, in research and in visuali zing scientific resu Its at ORNL. The Oak Ridge Na riona/ Lahorarory Re1·iew is publ ished quarterly and distribut ed to employees and others associated wi th ORNL. The address of the editorial offi ce is Buildin g 4500-South, M.S. 6 144. Oak Ridge Nati onal Laboratory, P.O. Box 2008. Oak Ridge, TN 37831-6144. Telephone: inte rnal, 4-7183 or 4-6974; commercial, (6 15) 574-7183; or (FfS) 624-7 183. O RNL is operated by Marti n Mari etta Energy Systems. Inc .. for th e Depart ment of Energy un der Contract No. DE-AC05-840R2 1400 lSSN 004R-1262 Features SUPERCOMPUTERS IN SCIENTIFIC RESEARCH 2 H. Richard Hicks ACCOMPANYING ARTICLES: Using a Supercomputer for Theoretical C hemistry 10 Supercomputing and Reactor Safety 12 Supercomputers in Materials Science Theory 14 Fusion Calculations on Cray Supercomputers 17 Theoretical Atomic and Nuclear Physics 19 Parallel Computers for Efficient Problem Solving 21 Energy for Development: ORNL Returns to the Third World 24 Tom Wilbanks and Sherry Wright Designer Steels for Advanced Energy Applications 42 Carolyn Krause New DNA Stain Aids Cell Studies so Luci Bell Departments Take a Number 41 Awards and Appointments 54 Books: Chaos, by James Gleick, rev iewed by Woody Gove 58 R&D Updates 62 Alvin Trivelpiece: ORNL's new director Two HHIRF devices operating Tritium pell et injector fo r fu sion demonstrated DOE Superconductivity Pilot Center located at O RNL Technical Highlights 65 Hood Ri ve r Conservation Project an energy- aving success Decline in tree growth li nked to aluminum "freed" from soil by acid rai n Technology Transfer 68 Vall ey-Todeco li censed to make ai rcraft fasteners from OR L all oy Metallamics to man ufac tu re nickel al umi nide products Supercomputers in Scientific • This image is a Research supercomputer simulation of an By H. Richard Hicks astrophysical explosion between two colliding neutron stars. The image upercomputers are powerful machines determining the actua l speed ach ieved. Compiler (originally in color) was created by used to predict the weather, model the optimization refers to the degree to which a § climate, design buildings and veh icles, computer program is translated into machine Donna J. Cox , artist and color and locate oi l reserve . At Oak Ri dge ational instructions that permit efficient execution of the software designer, Laboratory they are u ·ed for sc ientific research in program. and Charles R. areas such as fusion energy, chemistry. physics. Because supercomputers are near the leading Evans Ill, astro metallurgical theory. and reactor simulat ion . edge of technology. some prototypes or research physicist. Cox The term supercomputer simply mean one of machines are not widely available to end users. used this in a the most powerful computers avai lab le at any These machine are of great importance but are sem inar at ORNL given time. Thi s working definition avoids any not generally relevant to the typical supercomputer in January 1988 to controversy about ''How fast is fast?" and reflects user. illustrate the use the expectation that more powerful supercomput When more "capabi lity" (ability to proce of supercomputers in scientific data ers will evolve. bigger jobs in the same time) is needed, then a visualizati on . Supercomputer al o usually means a machine faster computer may be th e only answe r. When that i not embedded. Embedded computer are more "capacity .. (ability to process more job in those built into device such as car. or rockets the same time) is required, it can be ach ieved and having fairly specific roles. Usually . uper either by a faster computer or by simply adding computers are th ough t of as being gene ral more computers. As one author put it. the differ purpose mach ines. although some have been ence between a faster computer and a host of designed to solve narrow classes of problems. computers working together is like that between a The term .. powerful" refers to the arithmetic or Saturn-Y rocket and a fleet of automobiles. They logical processing speed of the computer. Super may have the same total power. but the rocket and computers normally have other re ources. such as the cars are optimized for different purposes. memory size. communication speed. and storage capacity that are commensurate with the process Vector Processing ing speed, but these factors are usually not considered to be primary measures of power. In the early 1970s. the computer industry Sometimes the maximum hardware speed. in rea lized th at the speed of electronic sw itch ing in millions of instructions per second (MIPS) or in computers was not increasing as rapidly as it had millions of floating-point operations per econd in the previous decade. It was also recognized that (MFLOPS). is quoted as a measure of power. A floating-point arithmetic ope rations generally took floating point operation is an arithmetic operation a lot longer to complete th an most oth er opera between two real numbers. However. the speed of tions. Th is recognition prompted an architectural computation on most modern supercomputers advance called vectorization. bear little re semblance to this maximum number. This is how it works. Suppose that five clock because programming techniques and compi ler periods are used to multiply two numbers together. optimization play an important role in It is possible to des ign a multiplier in the form of a 2 Oak Ridge National Laboratory REVIEW five-segment .. pipeline." The first segment is busy extreme are computers that store all data in a during the first clock period, the second during the common memory that can be accessed by all second clock period. and so forth. This arrange processors. Any data to be passed between proc ment does not provide any advantage for a single essors must go through this memory. At the other operation. However, consider the case in which a extreme are computers in which each processor sequence of pairs must be multiplied to produce a has a local memory. A communications network sequence of products. If all of the pairs are known is used to move data between processors. In local in advance (that is, if none of them depend on any memory multiprocessors (sometimes call ed of the products), then, when the pairs are fed distributed-memory machines), the topology of through the pipelined multiplier, the first product the internal communications network is the key. will appear after five clock periods. After that, one Maximum communication is provided by directly product will appear per clock connecting each processor to every other proces- period because a new operation sor. Each message can then begins each clock period. These go directly to its destination: sequences (of either operands or but, for computers having a an wers) are called vectors. For large number of processors, vectors much longer than five. the number of connections is one approaches the ideal of one very large. The minimum result per cycle-five times the communication is provided by scalar speed. a ring topology, which may The computer require many hops for some drawing of the Parallel messages. (A hop is the Gray X-MP was done by Gail Finch Processing number of time a message must be sent from processor to of the Energy Systems Comput In a limited sen ·e. processor to reach ing and Telecom vectorization all ows its final destina munications several operations to tion.) Another Division . be in progress at once. natural topology is In contrast, the term a two-dimensional parallel processing is rectangular grid . appli ed to computers Perhaps the most that have several fairly elegant, and the best complete processing units. compromise between (See article on parallel computing; minimizing connections on page 21.) When these units are and minimizing hops, is the all owed to process different in struction st reams hypercube topology, which requires the number and different data streams simultaneously. the of processors to be a power of two, 2". The total machine is classified as a multiple-instruction, number of connections between processors in this 1 multiple-data (MIMD) machine. In contrast, the configuration is d x 2"- • and the maximum older. standard. serial processor would be a single number of hops a message will take is d. instruction, single-data (SISD) machine. and a By far the largest installed base of supercom machine that operates in parallel on arrays of data puters is of those manufactured by Cray usi ng a single stream of instructions would be a Research . Inc. In the early 1970s. Seymour Cray, si ngle-in struction, multiple-data (SIMD) machine. the developer of th e CDC 7600.