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