Application of a High Performance Parallel Eigensolver to Electronic Structure Calculations

In this paper we report the development of a very high performance parallel eigensolver based on the portable ScaLAPACK library, and its application to electronic structure calculations in the MP-Quest code. This work was done on ASCI-Red, a supercomputer based on over 4600 dual-processor Pentium Pro1 nodes at Sandia National Laboratories. We report sustained performance in the code of 605GFlops and peak performance in the eigensolver of 684GFlops. This is comparable to performance obtained from MP-Linpack on a similar sized problem. For a smaller problem we have sustained performance of 420GFlops in the application and peak performance in the eigensolver of 563GFlops. Impact of this work on the specific application is important, but the development of significant improvements to a portable eigensolver and other libraries will also benefit a number of applications.