Abstract for the Fourth Foresight Conference on Molecular Nanotechnology.

HERMES: A Tool for Creating Distributed Modeling Applications

Gary Hanyzewski Michael Mull

Gary Hanyzewski
San Diego Supercomputer Center
PO Box 85608
San Diego, CA 92186-5608
Email: garyh@sdsc.edu
Phone: 619-534-5129
Fax : 619-534-5117
Michael Mull
Biosym Technologies
9685 Scranton Road
San Diego, CA 92121
Email: mwm@biosym.com
Phone: 619-546-5394
Fax : 619-458-0136

As modeling applications increase in complexity the need to monitor and even control these applications also increases. In recent years it has become common to achieve this through the application of distributed computing technologies. However, the types of data encountered in different research domains vary enough that new methods of distributing data are often developed for each new problem. This approach will become increasingly problematic as research in materials science and nanotechnology begins to utilize everything from atomistic modeling to finite-element modeling on the same problems, possibly even in combination.

HERMES is a toolkit for creating distributed modeling applications that is designed to address the problem of handling the diverse types of data seen in various numerical simulations.

HERMES enablesa simulation to easily, and in real-time, send data to one or several other programs, and to receive control data from other programs-- sometimes called simulation steering. The system allows researchers to determine the exact state of remotely executing applications by allowing interactive acquisition and visualization of output datasets as they are calculated. Among the data types that can be transmitted are general, widely- used data types (2,3D scalar fields; 2,3D vector fields; Cartesian coordinates, etc.) plus specialized handling of molecular modeling and finite element modeling data.

We show how HERMES can be used with publicly available software systems to perform distributed simulations of interest to researchers in fields such as nanotechnology and supramolecular chemistry.

We will show video tapes of this system in action and we hope to give demonstrations of the software.