CONCURRENT PROCESSING IN COMPUTATIONAL CHEMISTRY

Award Information
Agency:
National Science Foundation
Branch
n/a
Amount:
$40,000.00
Award Year:
1987
Program:
SBIR
Phase:
Phase I
Contract:
n/a
Agency Tracking Number:
7650
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
Chemical Dynamics Corpon
9560 Pennsylvania Ave., Upper Marlboro, MD, 20772
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
MICHAEL J. REDMOND
(301) 599-1050
Business Contact:
() -
Research Institution:
n/a
Abstract
THIS PROGRAM INVESTIGATES THE USE OF A NEW MIMD COMPUTER SYSTEM, THE INTEL IPSC HYPERCUBE, FOR POTENTIAL USE AS A MO-LECULAR MODELINGSYSTEM. PHASE I WILL STUDY ALGORITHMS FOR EFFICIENTLY PROGRAMMING MOLECULAR DYNAMICS SIMULATION ON THIS SYSTEM WITH CONCURRENT REALTIME GRAPHICAL ANALYSIS. THE LATEST MEMBERS OF THE IPSC FAMILY OFFER POTENTIALLY SUPERCOMPUTER PERFORMANCE IN A SYSTEM PRICED IN THE RANGE OFPRESENT SUPERMINICOMPUTERS. HOWEVER, BECAUSE THEY UTILIZE ALARGE NUMBER OF MICROPROCESSORS (NODES) OPERATING IN PARAL- LEL WITH EACH PROCESSOR CAPABLE OF BEING TIGHTLY COUPLED TO A TWO-MFLOPS VECTOR PROCESSORS, AND UTILIZE PROCESSES COUPL-ING ARBITRARY NUMBERS OF NODES NOVEL ALGORITHMS ARE REQUIREDTO FULLY EXPLOIT THE ARCHITECTURE. THE MULTIPROCESS CONCUR-RENCY OF THE ARCHITECTURE WILL BE EXPLORED IN PHASE I TO DE-VELOP INNOVATIVE TECHNIQUES FOR PERFORMING GRAPHICAL ANALY- SIS OF A MOLECULAR SIMULATION DURING COMPUTATION. ANTICIPA-TED RESULTS OF PHASE I ARE NEW ALGORITHMS FOR PARALLEL SIMU-LATION AND GRAPHICAL ANALYSIS OF INTEREST TO A WIDE RANGE OFAREAS IN MOLECULAR SCIENCE. THE CONCLUSIONS WILL BE APPLICABLE TO OTHER COMPUTERS USING THIS ARCHITECTURE. BY EXTEND-ING THE TYPES OF METHODS STUDIED, THE POSSIBILITY EXISTS FORTHE DEVELOPMENT OF AN INTEGRATED RESEARCH TOOL OF CONSIDERA-BLE INTEREST TO THE CHEMICAL COMMUNITY.

* information listed above is at the time of submission.

Agency Micro-sites

US Flag An Official Website of the United States Government