CRAY Research Inc

Xhe 1987 WINTER SYMPOSIUM of the Division of Industrial and Engineering Chemistry, hosted by the Minnesota Supercomputer Institute, was supported by grants from the American Chemical Society, the Minnesota Supercomputer Institute, Cray Research, Inc., and ETA Systems, Inc. The symposium consisted of four half-day sessions with four lectures per session and a two-part poster session with 15 poster papers. This book includes chapters by the lecturers plus five papers contributed by the session chairs. All contributions were refereed anonymously according to usual procedures of the ACS Symposium Series. 

Cray Research, Inc., 1333 Northland Drive, Mendota Heights, MN 55120 Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201 RCA Laboratories, Badenerstrasse 569, CH-8048 Zurich, Switzerland... 

AT T Bell Laboratories, 218 Cray Research, Inc., 49 ELORET Institute, 16 Ecole Centrale des Arts et Manufactures, 404 IBM Corporation, 69,146,237 Los Alamos National Laboratory, 376 Massachusetts Institute of Technology, 162,295... 

Bakker, A. and La Roche, R., Flow and mixing with kenics static mixers, Cray Channels, 15, 3, Cray Research Inc., Eagan, MN, pp. 25-28, 1993. 

We thank Soren Knuts, Poul Jorgensen, Trygve Helgaker, Hans J0rgen Aa. Jensen, Jeppe Olsen, Patrik Norman, Dan Jonsson and Olexandre Plachkevitch for a rewarding collaboration on linear and quadratic response theory and applications involving SOC. This work was supported by CRAY Research Inc. 

The Daresbury Laboratory CRAY-1 computer is accessed by means of an IBM 370/165 which is linked to computers at the S.E.R.C s Rutherford Laboratory, C.E.R.N. and workstations in many Universities. The S.E.R.C. network in fact incorporates links to 10 mainframe and 76 minicomputers and to 44 different sites. The CRAY-1 was installed at Daresbury for an initial period of two years, extendable for a third year. The S.E.R.C. buys an average of eight hours per day from CRAY Research Inc. Ltd., and the possibility exists that the machine will be upgraded to a CRAY-1 Model S/500. Proposals are also under consideration for the installation of supercomputers at the two largest University regional computer centres - London and Manchester - and at the S.E.R.C s Rutherford Laboratory where the existing twin IBM 360/195 machines are scheduled for replacement in 1982/3. Again these machines would be accessible via workstations in a number of University departments around the U.K. 

Table I The Main Characteristics of the CRAY-1. Facts and Figures (from "The CRAY-1 Computer System", Publication NO.2240008B, 1977, Cray Research Inc.)...

We will devote the least discussion here to the results of our ab initio molecular orbital calculations since these have been extensively discussed in two papers [35,36], While we again note that very extensive basis sets are required to properly treat N-inversion barriers [69], the 6-31G basis set in the GAUSSIAN program series [82] does appear to reproduce structural data reasonably well [35,36], The large systems treated here (up to 13 second-row atoms fully optimized at 6-31G ) were optimized on a Cray YMP-C916 supercomputer thanks to the hospitality of Cray Research, Inc. for David T Moore. 

Montreal. JA and EW would like to thank the staff of the Corporate Computer Services of Cray Research, Inc. in Mendota Heights for their competent and friendly service during the code development and extensive testing phase and for their support during the calculations on the Zn clusters. Furthermore, JA and EW would like to express their gratitude to their colleagues at Cray Research, in particular to John Larson and Jong Liu. 

Argonne National Laboratory, 273 California Institute of Technology, 356 Clarkson University, 309 Cray Research, Inc., 228 ETH-Honggei1>erg, 260 The Free University, 322 General Electric Corporate Research and Development, 199 Indiana University, 153 Institute for Molecular Science, 77378 Los Alamos National Laboratory, 92360 Max-Planck-Institut fur Festkdrperforschung, Middlebury College, 366 Naval Research Laboratory, 180 Northwestern University, 273 Queen s University, 165 Research Institute of Scripps Clinic, 366... 

C. J. Cramer, private communication, 1993. AMSOL is based on AMPAC, with the inclusion of solvation effects. A fully parallel version of this code is under development by Cray Research Inc. See also, C. J. Cramer and D. G. Truhlar, Chapter 1, this volume. Continuum Solvation Models Classical and Quantum Mechanical Methods. 

MND094, Unichem, version 3.0, available from Cray Research Inc., Eagan, MN. 

We greatly appreciate the support of this work by the Advanced Materials Research Institute and Cray Research Inc. HEA would like to thank Professor Dahlia Remler for many helpful discussions. 

DGauss a software product part of Unichem system of computational chemistry programs developed at Cray Research, Inc. and distributed by Molecular Simulations, Inc. for details of DGauss methodology see J. Andzelm and E. Wimmer, J. Chem. Phys. 96 (1992) 1280. 

UNICHEM was originally developed by Cray Research Inc. Details can be obtained from Oxford Molecular Ltd., The Medawar Centre, Oxford Science Park, Oxford OX4 4GA, UK. 

UNICHEM 3.0 Cray Research Inc. 2360 Pilot Knob Road, Mendota Heights, MN 55, (1994). 

The author has been supported in part by a National Science Foundation Presidential Young Investigator Award and a Searle Scholars Award, as well as grants from the Minnesota Supercomputer Institute and Cray Research, Inc. 

D. A. Dixon, in Science and Engineering on Cray Supercomputers Proceedings of the Third International Symposium. J. E. Aldag, Ed., Cray Research, Inc., Minneapolis, MN, 1987, pp. 169-193. Numerical Simulation of Molecular Properties in the Chemical Industry. [See, however, K. N. Marsh and R. C. Wilhoit, Chem. Engineer. News, September 11, 2 (1989), who... 

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