From chemistry-request@ccl.net Mon Apr 6 02:21:25 1992 Date: Mon, 6 Apr 1992 08:06:25 +0000 (GMT) From: Leif Laaksonen Subject: Re:The wind is changing To: David States Status: R On Sat, 4 Apr 1992, David States wrote: > > >> On the hardware side the workstations and the parallel machines will slowly > >> push the supercomputers against the wall. Before we used crays because > >> they where the only machines to be fast enough and they had memory enough. > > I would not count on the supercomputer centers going away anytime > soon. Supercomputer CPU time used to be the most expensive cycles > money could buy, but there is a dramatic shift about to occur in the > relative cost of workstation and supercomputer cycles. When you build > a massively parallel processor out of generic workstation technology, > the cost per cpu may actually be lower than the cost of the > workstation. First, you avoid the cost of putting a display on each > CPU (1/2 the cost of many workstations), and second, you amortize power > supply, cooling, and hardware costs over all the processors. > > The second factor likely to drive the prices down will be competition. > Current RISC based massively parallel projects/products include: > > Thinking Machines CM-5 Sparc > Intel Touchstone i860 > Kendall Square proprietary RISC chip > DEC/Cray alpha chip > HP/Convex HP-PA > IBM RS/6000 > > Lab and departmental parallel processors will, of course, continue to > get more powerful, but remember that economics have favored the small > local solution since the pdp-11 went up against the mainframes. The > economics are changing and high speed reliable networks are > proliferating. Why should a department bother with the hassles of > administering a local server if cost competitive performance is easily > accessible on the net? > > Supercomputer centers have survived to date in the face of grossly > unfavorable economics. With the costs of serving cycles shifting in > their favor, the big guys are likely to be around for quite awhile. > > David States > National Center for Biotechnology Information / National Library of Medicine No, I'm not saying that the supercomputer centers will disappear real soon. I'm saying that the responsibilities for a supercomputer centre will be far more than just running a supercomputer. In the future the far more important aspects will be software, algorithms and distributed computing. And as I already said there will always be a need for the most expensive cycles money can buy. -leif laaksonen --------------------------------------------------------- laaksone@convex.csc.fi Centre for Scientific Computing P.O. Box 40 SF-02101 Espoo FINLAND Phone: 358 0 4572378 Telefax: 358 0 4572302 Voice Mail: 358 486257407 "In every job to be done there is an element of fun" Mary Poppins --------------------------------------------------------- From chemistry-request@ccl.net Mon Apr 6 05:52:42 1992 Date: 06 Apr 92 10:55:51+0100 From: SBPM Marc GINGOLD Subject: Request for a PDB file To: chemistry@ccl.net Status: R I would be very glad to receive a recent PDB structure file: pdb1cpk.ent OR 1CPK.BRK It's a new file from the Jan.92' release, and the sending to the NETSERVers are late. If you have it an can send me, it wouold help a student who wait for it to begin a short term study. I am a suscriber to Brookhaven Center. Thanks in advance. Marc Gingold ================================================================= CEA CE Saclay DSV/DBCM/SBPM F-91191 Gif-sur-Yvette Cedex FRANCE (33) 1 6908 2965 marc@david.saclay.cea.fr ================================================================= From chemistry-request@ccl.net Mon Apr 6 13:07:44 1992 Date: Mon, 6 Apr 92 10:45:08 CDT From: ssidner@unmc.EDU (Steve Sidner) Subject: Re:The wind is changing To: chemistry@ccl.net Status: R Lab and departmental parallel processors will, of course, continue to get more powerful, but remember that economics have favored the small local solution since the pdp-11 went up against the mainframes. The economics are changing and high speed reliable networks are proliferating. Why should a department bother with the hassles of administering a local server if cost competitive performance is easily accessible on the net? Supercomputer centers have survived to date in the face of grossly unfavorable economics. With the costs of serving cycles shifting in their favor, the big guys are likely to be around for quite awhile. David States National Center for Biotechnology Information / National Library of Medicine Hear! Hear! We are in a debate about our next computational chemistry workstation. I (with a computer, not a chemistry, background) am arguing for that last year(s) it was Vaxen/E&S, this year it was SGI, next year(s) it's ... what? And I say doing the computation on a compute server, and display on a display server is the way to go. It's just not conventional wisdom. But your arguements about multiple CPUs, economics, and administrative headaches are potent. Let me ask some pointed questions: 1) Am I to upgrade my modeling systems every year? All of them? Just to get the latest "supported" combination of hot hardware, whizzy graphics, and software compatibility? 2) Am I to buy a software license for every package for every workstation in my network? 3) Am I to successfully configure each workstation's password, printer, network, mount files, etc., for each package? 4) Am I to clone, or NFS mount, all databases on all workstations? 5) Am I to drop all licenses and expertise on Package A and reestablish them on Package B, when Scientist X of Company Alpha goes to Company Beta and works on Package B? In the Perfect World of Vaporware, with unlimited Time and Money, all is possible. The answers to the above questions are obvious and easy. In my world, I gnash my teeth mightly and rend my chest and hope for sanity and compassion from my vendors. /Steve Sidner Eppley Institute, UNMC, Omaha From chemistry-request@ccl.net Mon Apr 6 18:15:21 1992 Date: Mon, 6 Apr 1992 16:48 EST From: "DOUGLAS A. SMITH" Subject: another new journal To: chemistry@ccl.net Status: R This was on the usenet newsfeed in several groups. Given some of our recent discussions, I thought I would post this and see what comments this got. Doug Smith Department of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu =========================================================================== *** NEW JOURNAL ANNOUNCEMENT and FIRST CALL FOR PAPERS *** =========================================== S C I E N T I F I C P R O G R A M M I N G =========================================== (first issue will appear in Summer, 1992) Aims and scope of SCIENTIFIC PROGRAMMING ---------------------------------------- The emergence of vector/parallel supercomputers has created a wealth of new challenges and opportunities for scientific programmers. Currently, however, reports on new developments in scientific programming are scattered across a wide variety of journals devoted primarily to broader subjects, and (often obscure) conference and workshop proceedings. In the coming decade, as the world comes to rely more and more on programming to solve real-world engineering, scientific and social problems, the importance of new languages, tools, environments, and compiler technology to support scientific programmers will increase rapidly. By focussing attention on practical aspects of this emerging technology , SCIENTIFIC PROGRAMMING will become mandatory reading not only for all researchers in this area, but for practicing scientific programmers as well. International in scope, this new journal brings together for the first time areas that until now have been thought of as distinct, and more closely related to their parent discipline (parallel processing, software engineering, compiler technology, specific application areas, etc.) than to scientific programming. Papers within these related disciplines will be chosen for publication only if they deal primarily with practical issues of programming of general interest to scientific programmers and scientific programming researchers. SCIENTIFIC PROGRAMMING provides a meeting ground for research in and practical experience with software engineering environments, tools, languages and paradigms aimed specifically at supporting scientific and engineering computing. Coverage also includes vectorizing/parallelizing/ optimizing compiler techniques to support emerging supercomputer architectures, as well as implementation techniques applicable across several areas of scientific programming. For more information, contact any of the following: EDITORS: Robert Babb II Dept. of Computer Science and Engineering Oregon Graduate Institute 19600 NW Von Neumann Dr. Beaverton, OR 97006 USA PHONE: +1-503-690-1155 FAX: +1-503-690-1029 EMAIL: babb@cse.ogi.edu Ron H. Perrott Dept. of Computer Science Queens University Belfast, N. Ireland UK PHONE: +44-232-245-133 x 3246 FAX: +44-232-331-232 EMAIL: r.perrott@v1.qub.ac.uk ASSOCIATE EDITORS Compiler Technology ------------------- Hans Zima Institute for Statistics and Computer Science University of Vienna Bruenner Strasse 72 A-1210 Vienna AUSTRIA PHONE: +43-1-39-26-47-222 FAX: +43-1-39-26-47-224 EMAIL: zima@par.univie.ac.at Environments and Tools ---------------------- David Callahan Tera Computer Co. 400 North 34th Street Suite 300 Seattle, WA 98103 USA PHONE: +1-206-548-9405 FAX: +1-206-545-4564 EMAIL: david@tera.com Languages and Paradigms ----------------------- Jim McGraw Lawrence Livermore National Laboratory Box 808 L-306 Livermore, CA 94550 USA PHONE: +1-510-422-0541 FAX: +1-510-423-2993 EMAIL: mcgraw@llnl.gov Techniques and Experiences -------------------------- Bo Kagstrom Institute of Information Processing Dept. of Computing Science Umea University S-901 87 Umea SWEDEN PHONE: +46-90-165-419 FAX: +46-90-166-126 EMAIL: bokg@cs.umu.se Software and Publication Reviews -------------------------------- Eugene Miya Computational Research Branch Nasa Ames Research Center M.S. 258-5 Moffett Field, CA 94035 USA PHONE: +1-415-604-4407 FAX: +1-415-604-4377 EMAIL: eugene@orville.nas.nasa.gov -*-*-*-*-*-*-*-*-*-*-*-*-*-*- INFORMATION FOR CONTRIBUTORS: 1. Prospective authors should submit four copies of the manuscript to Robert G. Babb II or Ronald H. Perrott (or one e-mail copy of compressed, then uuencoded PostScript). Camera-ready illustrations (original plus one copy) must accompany the manuscript, but separate from it. All other correspondence (concerning reprints, subscriptions, etc.) should be sent to Diane Cerra, Professional and Trade Division, John Wiley and Sons, Inc., 605 Third Avenue, New York, NY 10158, USA; Diane's e-mail address is d.cerra@wiley.compuserve.com. 2. Types of manuscripts: Three types of contributions are considered for publication: full-length articles, brief communications of 1000 words or less, and letters to the Editor. Letters and brief communications can generally be published sooner than full-length articles. All material submitted will be acknowledged on receipt and (except for letters) subject to paper review. Copies of the referees' comments will be forwarded to the author along with the Editor's decision. 3. Copyright: With the advent of the new U.S. Copyright Law effective January 1978, the transfer of copyright from author to publisher, heretofore implicit in the submission of a manuscript, must now be clearly stated in writing to enable the publisher to assure maximum dissemination of the author's work. Therefore, a special transfer of copyright agreement, signed and executed by the author, must be enclosed with each manuscript submission. (If the article is a "work made for hire" the agreement must be signed by the employer). A copy of this form appears in the first and last issue of each volume. Additional copies may be obtained from the Editor. 4. Format of Submitted Material: All copy, including references and captions, must be typed double spaced. The first page of the manuscript must bear the title of the paper and the full names of the authors, their affiliations and full addresses. In the case of multiple authors, please indicate which author is to receive correspondence and proofs. Financial support may be acknowledged in a footnote to the title. All succeeding pages must bear the surname of the lead author and a page number in the upper right-hand corner. An informative abstract of 200 words or less is required for articles and brief communications. 5. Style: In general, the style should follow the forms in the various Transactions of the IEEE. 6. Organization: In general, the background and purpose of the study should be stated first, followed by details of the methods, materials, procedures, and equipment used. Findings, discussion, and conclusions should follow in that order. Appendices may be employed where appropriate. 7. Illustrations: All figures must be submitted in camera-ready form. Photocopies, dot matrix, and computer printouts are not acceptable. Line drawings should be of solid black and of an even weight throughout. Computer programs should be camera-ready. All artwork must be clearly labeled on the back. 8. Bibliography: The accuracy and completeness of the references is the responsibility of the author. References to personal letters, papers presented at meeting, and other unpublished material may be included. If such material may be of help in the evaluation of the paper, copies should be made available to the Editor. Papers which are part of a series should include a citation of the previous paper. Explanatory material may be appended to the end of a citation to avoid footnotes in text. 9. Reprints: Reprints of articles may be ordered from the publisher when corrected proofs are returned. People interested in submitting manuscripts via electronic mail can contact the Editors for details on how to do this. From chemistry-request@ccl.net Mon Apr 6 20:26:18 1992 Date: Mon, 6 Apr 92 16:07:32 -0600 From: roberson@hydroxide.chem.utah.EDU (Mark Roberson) Subject: DIRAC SCATTERD WAVE? To: CHEMISTRY@ccl.net Status: R Sirs and Madams: I am trying to get up and running with David Case's DSW codes, so far without success. If anyone has experience or adice to offer, please contact me at roberson@hydroxide.chem.utah.edu. Thanx, Mark