PREFACE
Downloaded by KAOHSIUNG MEDICAL UNIV on June 5, 2018 | https://pubs.acs.org Publication Date: November 6, 1981 | doi: 10.1021/bk-1981-0173.pr001
T
he computing milieu has been evolving in recent years in two somewhat disparate but complementary directions. First, the availability and power of relatively cheap minicomputers have increased enormously. Such computers are particularly cost effective in single-laboratory or singledepartment environments that have homogeneous groups of fairly sophisticated users. On the other hand, the first few of a new generation of extremely powerful supercomputers have been appearing in research facilities, and experience has begun to accumulate on how to adapt thinking and problem-solving strategies to the novel characteristics of these machines. Chemistry has long been one of the primary application areas for computers in scientific research. Quantum chemistry, in particular, has consumed vast quantities of computer time on machines of all sizes, and its potential for expanded computer resources is notorious. Furthermore, other fields of computational chemistry have been maturing, and their increasing demands for problem solving power have also been coming up against the constraints and limitations of current machines. Thus, the minicomputer explosion has been involving more areas of chemistry and more chemical researchers in the routine use of computers, but for some significant research tasks, the capabilities of the most powerful computers are essential and often even inadequate. The Symposium on Supercomputers and Chemistry was organized because we believed that the time was opportune to bring together computer professionals and chemical researchers from several fields to discuss the needs, the opportunities, the accumulating experience, and the novel characteristics of supercomputers in chemical research. This symposium was held at the National Meeting of the American Chemical Society in Las Vegas, Nevada, in August 1980, under the cosponsorship of the ACS Division of Computers in Chemistry, the ACS Division of Physical Chemistry, and the U.S. National Resource for Computation in Chemistry. The speakers included representatives of major computer vendors, several from major U.S. national and industrial research laboratories, representatives of national laboratories in Britain and Japan, and others from universities in the United States, Britain, and Canada. Several papers focused on the design characteristics of recent and developing computer systems for large-scale applications. Others described the accumulating experience in the utilization of existing supercomputers ix
Lykos and Shavitt; Supercomputers in Chemistry ACS Symposium Series; American Chemical Society: Washington, DC, 1981.
in chemical research, and particularly on the way in which their vectororiented architecture mandates new thinking on problem solving strategies and requires code reorganization in adapting existing computer programs to the new machines. Many others discussed research applications in which computational power requirements are barely met, or still unmet, by most currently available computers. Still others discussed the man-machine interface in the age of the supercomputer. Fifteen of those papers are collected in this volume.
Downloaded by KAOHSIUNG MEDICAL UNIV on June 5, 2018 | https://pubs.acs.org Publication Date: November 6, 1981 | doi: 10.1021/bk-1981-0173.pr001
P E T E R LYKOS
Illinois Institute of Technology Department of Chemistry Chicago, IL 60616 ISAIAH SHAVITT
Ohio State University Department of Chemistry Columbus, O H 43210 August 17, 1981
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Lykos and Shavitt; Supercomputers in Chemistry ACS Symposium Series; American Chemical Society: Washington, DC, 1981.
