CONCURRENT PROCESSING IN COMPUTATIONAL CHEMISTRY

Award Information
Agency: National Science Foundation
Branch: N/A
Contract: N/A
Agency Tracking Number: 7650
Amount: $40,000.00
Phase: Phase I
Program: SBIR
Awards Year: 1987
Solicitation Year: N/A
Solicitation Topic Code: N/A
Solicitation Number: N/A
Small Business Information
9560 Pennsylvania Ave., Upper Marlboro, MD, 20772
DUNS: N/A
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 MICHAEL J. REDMOND
 (301) 599-1050
Business Contact
Phone: () -
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. *

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