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Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method.

Graham D Fletcher¹, Dmitri G Fedorov², Spencer R Pruitt³

¹Argonne Leadership Computing Facility, Argonne, Illinois 60439, United States.

Journal of Chemical Theory and Computation

|November 24, 2015

Summary

Benchmark timings for the fragment molecular orbital (FMO) method on Blue Gene/P computers are presented. Optimized algorithms achieved enhanced performance, enabling large-scale quantum chemistry calculations efficiently.

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Area of Science:

Computational chemistry
High-performance computing

Background:

The fragment molecular orbital (FMO) method is a powerful tool for large molecular systems.
Efficient implementation of FMO on massively parallel architectures is crucial for scientific discovery.

Purpose of the Study:

To present benchmark timings for the FMO method on the Blue Gene/P supercomputer.
To investigate algorithmic modifications for improved performance on this architecture.

Main Methods:

Implementation and benchmarking of the FMO method.
Algorithmic optimizations including strategies for fragment density matrix storage.
Utilizing second-order perturbation theory and an augmented and polarized double-ζ basis set.

Main Results:

Demonstrated enhanced performance of FMO on the Blue Gene/P architecture.
Successfully computed atomic forces for a system exceeding 3000 atoms and 44,000 basis functions.
Achieved computation time of approximately 7 minutes on 131,072 cores.

Conclusions:

The optimized FMO method shows significant scalability and efficiency on the Blue Gene/P supercomputer.
The employed algorithmic strategies are effective for large-scale quantum chemistry simulations.
This work paves the way for faster and more extensive computational studies in chemistry and materials science.