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AB INITIO QUANTUM CHEMISTRY ON PARALLEL AND DISTRIBUTED COMPUTERS WITH GAUSSIAN…

Award Information

Agency:
National Science Foundation
Branch:
N/A
Award ID:
21569
Program Year/Program:
1994 / SBIR
Agency Tracking Number:
21569
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Scientific Comput Assoc
One Century Tower 265 Church Street New Haven, CT 99999
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Woman-Owned: No
Minority-Owned: Yes
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 1994
Title: AB INITIO QUANTUM CHEMISTRY ON PARALLEL AND DISTRIBUTED COMPUTERS WITH GAUSSIAN 92
Agency: NSF
Contract: N/A
Award Amount: $299,865.00
 

Abstract:

THIS RESEARCH EXPLORES THE ISSUES INVOLVED IN PARALLELIZING GAUSSIAN 92, THE MOST WIDELY USED ELECTRONIC STRUCTURE SOFTWARE PACKAGE, USING THE LINDA PROGRAMMING ENVIRONMENT FOR WORKSTATION NETWORKS AND MULTIPROCESSORS. SINCE BOTH GAUSSIAN 92 AND LINDA EMPHASIZE PORTABILITY ACROSS MULTIPLE COMPUTER ARCHITECTURES, THIS PROJECT OFFERS CHEMISTS ELECTRONIC STRUCTURE MODELING WITH THE POWER OF PARALLEL PROCESSING WHILE RETAINING BOTH THE RANGE OF MODELS OFFERED BY GAUSSIAN AND THE CHOICE OF THE MOST COST-EFFECTIVE PLATFORM FOR EACH USER. AT SOME SITES, OTHERWISE IDLE CYCLES ON EXISTING WORKSTATION LANS PROVIDE A MAJOR SOURCE OF NEW AND PRODUCTIVE COMPUTING CAPACITY WHICH CAN BE UTILIZED AS A RESULT OF THIS EFFORT. THE KEY KERNELS OF THE ALGORITHMS IN GAUSIAN FOR VARIOUS MODELS ARE IDENTIFIED, AND METHODS DEVELOPED OF PARALLELIZING THESE COMPUTATION WHILE RETAINING THEIR HIGH EFFICIENCY ON INDIVIDUAL PROCESSORS. THE RESEARCH DEMONSTRATES THE FEASIBILITY OF USING LINDA ON WORKSTATION NETWORKS FOR THIS PURPOSE ON ONE CRITICAL TYPE OF MODEL, HARTREE-FOCK (INCLUDING GRADIENTS AND SECOND DERIVATIVES), IDENTIFY THE KEY KERNELS OF THE OTHER MODELS, AND DEVELOP A STRATEGY FOR PARALLELIZING THEM.

Principal Investigator:

Stephen B Weston
2037777442

Business Contact:

Small Business Information at Submission:

Scientific Computing Associate
1 Century Tower 265 Church St New Haven, CT 06510

EIN/Tax ID:
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No