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Schedule: November 12-18th 2005
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Calibrating Quantum Chemistry: A Multi-teraflop, Parallel-vector, Full-configuration Interaction Program for the Cray-X1

Session: Chemistry and Materials Science

Event Type: Paper

Time: 3:30pm - 4:00pm

Session Chair: Brett M Bode

Speaker(s): Zhengting Gan, Robert Harrison

Location: 606-607


We describe an efficient parallel and vector algorithm for solving huge eigen-vector problems in quantum chemistry. An automatically adaptive, single-vector, iterative diagonalization method was also developed to reduce the memory requirement and avoid an I/O bottleneck. Our initial full-configuration interaction calculation solved for an eigenvector with 65 billion coefficients and was performed on 432 MSPs of the Oak Ridge National Laboratory Cray-X1. One matrix-vector multiplication took about 4 minutes, with 25 iterations being required for a tightly converged result. The aggregate performance was 3.4TFLOP/s (62% of peak speed).

This paper can be found in the ACM and IEEE Digital Libaries
Click here for ACM
Click here for IEEE

Chair/Speaker Details:

Brett M Bode (Chair)
Ames Laboratory

Zhengting Gan
The University of Tennessee

Robert Harrison
Oak Ridge National Laboratory