[PR] NVIDIA GPUs to Accelerate World-Leading Quantum Chemistry Application

NVIDIA, Gaussian, PGI Announce Collaboration to Reduce the Time and Cost Required to Run Complex Calculations

SINGAPORE — August 30, 2011 — NVIDIA today announced plans with Gaussian, Inc., and The Portland Group (PGI) to develop a future GPU-accelerated release of Gaussian, the world’s leading software application for quantum chemistry.

The Gaussian series of electronic-structure modeling programs is widely used worldwide by chemists, chemical engineers, biochemists, physicists, and others working on molecular-level chemical research. It enables researchers to study and predict the properties of molecules and reactions under a wide range of conditions, especially those that are difficult or impossible to observe experimentally.

By adding support for high-performance NVIDIA® Tesla™ GPUs and compilers from PGI in a future release of Gaussian software, researchers will have a powerful, more efficient tool to help reduce the cost and time required for running complex, data-intensive calculations. The GPU-accelerated version of Gaussian will be developed by a three-way collaboration among NVIDIA, Gaussian and PGI.

“Calculations using Gaussian are limited primarily by the available computing resources,” said Dr Michael Frisch, president of Gaussian, Inc. “By coordinating the development of hardware, compiler technology and application software among the three companies, the new application will bring the speed and cost-effectiveness of GPUs to the challenging problems and applications that Gaussian’s customers need to address.”

NVIDIA Tesla GPUs, based on the NVIDIA® CUDA parallel computing architecture, deliver transformative performance increases across a wide range of fields, including image and video processing, computational biology and chemistry, fluid dynamics simulation, image reconstruction, seismic analysis, and more. Designed specifically for high performance computing (HPC) environments, Tesla GPUs power three of the world’s top five supercomputers.

“NVIDIA customers use GPU acceleration to push the boundaries in life sciences, and have been requesting a GPU accelerated version of Gaussian,” said Andrew Cresci, general manager of NVIDIA’s Strategic Alliances Group. “Adding Gaussian acceleration support with NVIDIA GPUs will enable computational chemists and engineers to tackle significant scientific problems more efficiently and costeffectively than with competitive solutions. The potential jump in productivity is huge.”

PGI compilers and tools are recognised in the HPC community for delivering world-class performance and reliability across a wide spectrum of applications and benchmarks. PGI compilers are used widelyfor the modeling and simulation of complex processes, such as molecular modeling and quantum chemistry, ocean modeling, weather forecasting, seismic analysis, bioinformatics, and other areas.

“In working with Gaussian and NVIDIA, our objective is to deliver a high-performance FORTRAN compiler, which is key to enable the development of a GPU accelerated release of Gaussian,” said Douglas Miles, director, The Portland Group, “Working together we are making our accelerator model more reliable, complete, efficient, and easier to use, and widely applicable to other compute intensive applications.”

For more information on Gaussian, please go here. For more information about PGI, please go here. For more information on NVIDIA Tesla GPUs for high performance computing, please go here. For more information on CUDA, please go here.