In this paper we describe a modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit. We report a 4.3x speedup of the resolution-of-the-identity second-order Møller-Plesset perturbation theory execution time for single point energy calculation of linear alkanes. Furthermore, we obtain the correlation and total energy for n-octane conformers as the torsional angle of central bond is rotated to show that precision is not lost for these types of calculations. This code modification is accomplished using the NVIDIA CUDA Basic Linear Algebra Subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Finally, we anticipate further speedups of other matrix algebra based electronic structure calculations using a similar approach. (Accelerating Resolution-of-the-Identity Second-Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units. Vogt, L., Olivares-Amaya, R., Kermes, S., Shao, Y., Amador-Bedolla, C., and Aspuru-Guzik, A. J. Phys. Chem. A, 2008, DOI: 10.1021/jp0776762)

This article in the January 28, 2008 issue of Microprocessor Report discusses parallel computing with massive multiprocessing on GPUs using NVIDIA CUDA. While the full article requires a subscription, a summary is available here.

"General purpose graphics processing units can perform amazingly well when used effectively." This article by Rob Farber at Scientific Computing provides a brief high-level discussion of GPGPU and NVIDIA CUDA.

The recent availability of new, less expensive high-throughput DNA sequencing technologies has yielded a dramatic increase in the volume of sequence data that must be analyzed. by University of Maryland researchers Michael Schatz, Cole Trapnell, Art Delcher, and Amitabh Varshney describes MUMmerGPU, an open-source high-throughput parallel pairwise local sequence alignment program that runs on GPUs. MUMmerGPU uses the new Compute Unified Device Architecture (CUDA) from nVidia to align multiple query sequences against a single reference sequence stored as a suffix tree. By processing the queries in parallel on the graphics card, MUMmerGPU achieves more than a 10-fold speedup over a serial CPU version of the sequence alignment kernel, despite the very low arithmetic intensity of the task. (High-throughput sequence alignment using Graphics Processing Units, Schatz, M.C., Trapnell, C., Delcher, A.L., Varshney, A. (2007), BMC Bioinformatics 8:474.)