From chemistry-request@ccl.net Thu Jun 6 05:46:58 1991 From: hans.lischka@tiger.itc.univie.ac.at (Hans Lischka) Subject: parallel computing school To: chemistry@ccl.net (OSU) Date: Thu, 6 Jun 91 9:17:12 MET DST Status: R Parallel Computing in Computational Chemistry and Physics ========================================================= Vienna, Austria September 16 - 27, 1991 organized by Hans Lischka Institute for Theoretical Chemistry Vienna University in cooperation with Robert Harrison and Ron Shepard Theoretical Chemistry Group Chemistry Division Argonne National Laboratory Hans Zima and Wolfgang Kleinert ACPC (Austrian Center for Parallel Computation) and Peter Rastl Vienna University Computer Center Second Circular. ================ Thank you very much for your interest in our school. A large number of colleagues have responded to our first circular. In the meantime we have set up a more detailed program of the school which is enclosed for your information. Much emphasis will be laid on hands-on experience. We will have access to an Alliant FX-2800, a Cray-YMP, an Intel iPSC and a Sequent-Balance. In addition, information on other parallel computer systems (like FPS and Ncube) will be presented in form of talks. Final registration. =================== Please return the final registration form as soon as possible but in any case not later than June 30, 1991. All colleagues interested in parallel computing, including those who have not returned the preliminary registration form, are welcome to our school. All those returning the final registration form will be informed about further details. However, because of the importance of practical work with computers in our school, the number of participants is limited to about 50 by the number of available computer terminals. Registration fee and fellowships. ================================= A fee of 1000.-- Austrian Schillings will be collected at the beginning of the school in order to cover the cost for documentation and for organizational work. Students and participants from countries without free convertible currency will be dispensed of this contribution. A number of fellowships will be available which should cover at least part of the cost for accomodation. Participants having difficulties with foreign currency are urged to register in any case. They will be notified in due time about the possible financial support they can expect. Location and accomodation. ========================== The school will take place at the Vienna University Computer Center, Universitaetsstrasse 7, A-1010 Wien. We have made reservations in students hostels in order to provide inexpensive lodging possibilities for a major part of the participants. The available rooms will be distributed on a first come first served basis. For those who prefer to stay in hotels we have made a few preliminary reservations. Participants are advised to arrange their accomodation at their earliest convenience since Vienna is very crowded in September. No special arrangements will be made for boarding. A number of restaurants and cafeterias are situated in close neighborhood to the university building. Looking forward to seeing you at our school Hans Lischka =========================================================================== Preliminary program Part I ====== E. Lusk and R. Stevens, Advanced Computing Research Facility, Argonne National Laboratory Survey of parallel architectures Programming shared-memory multiprocessors using monitors Logic-based parallel programming Visualizing parallel program behavior H. P. Zima, Institute for Statistics and Computer Science, University of Vienna Software Tools for Automatic Parallelization R. Harrison, Theoretical Chemistry Group, Argonne National Laboratory Parallel programming in Chemistry and Physics shared memory vs. distributed memory machines applications: SCF, Molecular Dynamics and Monte Carlo W. Kleinert, Vienna Technical University Computer Center Desktop Parallel Processing Part II ======= a) Molecular Quantum Chemistry R. Harrison, R. Shepard, Theoretical Chemistry Group, Argonne National Laboratory Strategies and approaches to parallelism in Quantum Chemistry codes Portability of ab initio programs R. Kendall, Pacific Northwest Laboratory Parallelization of ab initio Integral- and SCF programs Experience with the Intel Delta parallel computer H. Lischka, Institute for Theoretical Chemistry, University of Vienna Parallelizing the COLUMBUS MRCI program b) Molecular Dynamics M. Neumann, Institute of Physics, University of Vienna Parallel Programming and Molecular Dynamics of Liquids O. Steinhauser, Institute for Theoretical Chemistry, University of Vienna Parallel Molecular Dynamics of Proteins c) Solid State Chemistry and Physics W. Temmerman, Daresbury Laboratory Band Structure calculations (LMTO-ASA) on a multiprocessor CRAY and the Intel Hypercube K-H. Schwarz, Institute for Technical Electrochemistry, Technical University of Vienna Parallel Local Density Functional programs on workstations d) Collision Theory A. Lagana', Department of Chemistry, University of Perugia Parallel methods for Collision Theory ======================================================================= Final registration form Parallel Computing in Computational Chemistry and Physics Vienna, Austria September 16 - 27, 1991 Name Address Phone: E-mail: Fax: Room reservation in a students hostel. September 15 to 27, 1991 (check if applicable) ---- I want a single room ---- double room ---- I am willing to share a room with:................ ---- Room reservation in a hotel (deposit required) ---- The price for a single room is about AS 600 to 700 per day I apply for a fellowship ---- I will not be able to participate without financial support ---- Signature Return this form no later than June 30, 1991 to: Hans Lischka Institut fuer Theoretische Chemie Universitaet Wien Waehringerstrasse 17 A-1090 Wien, Austria Tel. +43-1-436141-75, Fax: +43-1-4028525 E-mail: Bitnet A8441DAA@AWIUNI11 or lischka@itc.univie.ac.at From chemistry-request@ccl.net Thu Jun 6 14:05:14 1991 Date: Thu, 6 Jun 91 12:32:12 -0500 From: cmdt627@hermes.chpc.utexas.edu (Oscar A. Guell) To: chemistry@ccl.net, whitbeck@sanjuan.wrc.unr.edu Subject: Re: computer aided spectral interpretation Status: R Probably the most novel method for spectral interpretation is the use of neural networks. The only paper I recall on IR is in Mikrochimica Acta 1990, 1, 131-155. This was written by Ernest W. Robb and Morton E. Munk*. Prof. Munk has additional work in computer-assisted structure elucidation (CASE) and can be reached at munk@asucpi (Dept. Chem., Arizona State U.). The neural network approach would use a network of logical devices (either in software or electronic) which map an input array to an output array using a connection matrix. This matrix is obtained by training the network with examples (in this case IR spectra from a library). A learning (training) algorithm (i.e., delta rule, annealing, genetic algorithm) is required. The result is a simple little brain which can learn and relearn and gives fast results. NN's have been successfully applied to speech recognition which is a more complex case of spectral interpretation. Oscar A. Guell (say "gooel") (512)-471-1180 (voice) Dept. of Chemistry (512)-471-0985 (fax) Univ. of Texas at Austin cmdt627@hermes.chpc.utexas.edu Austin, TX 78712 USA cmdt627@uthermes.bitnet