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Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

Karl A Wilkinson¹, Paul Sherwood, Martyn F Guest

¹Scientific Computing Research Unit, and Department of Chemistry, University of Cape Town, Rondebosch, 7701, Cape Town, South Africa.

Journal of Computational Chemistry

|May 5, 2011

Summary

Researchers accelerated two-electron integral calculations for electronic structure computations by redesigning algorithms for graphical processing units (GPUs). This GPU acceleration significantly speeds up computations for Hartree-Fock and density functional theory methods.

Keywords:

GAMESS GAMESS-UK accelerated computing fortran scientific computing graphical processing units heterogeneous computing two-electron repulsion integrals

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Area of Science:

Computational Chemistry
High-Performance Computing

Background:

Traditional electronic structure calculations rely on CPU-based algorithms for two-electron integrals.
Existing methods are computationally intensive and limit the scale and speed of simulations.

Purpose of the Study:

To redesign the two-electron integral calculation algorithm for acceleration on graphical processing units (GPUs).
To demonstrate the general applicability of the acceleration strategy for Fortran-based codes.

Main Methods:

Redesigned the two-electron integral computation algorithm for GPU acceleration.
Utilized the Accelerator compiler and Nvidia GPUs for implementation.
Focused on accelerating (ss|ss) type integrals.

Main Results:

Achieved acceleration factors of 43x and 153x for (ss|ss) integrals on single and quad GPU systems, respectively.
Demonstrated an overall speedup of at least 8x for a single self-consistent field cycle on a single GPU compared to a CPU.

Conclusions:

The GPU-accelerated algorithm offers significant performance improvements for electronic structure calculations.
The strategy is adaptable to existing Fortran-based computational chemistry codes.