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> Tuesday, November 15, 2005
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Calibrating Quantum Chemistry: A Multi-teraflop, Parallel-vector, Full-configuration Interaction Program for the Cray-X1
Chemistry and Materials Science
3:30pm - 4:00pm
Brett M Bode
Zhengting Gan, Robert Harrison
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
Brett M Bode (Chair)
The University of Tennessee
Oak Ridge National Laboratory