News

The final report on the April 2009 workshop Path to Petascale: Adapting GEO/CHEM/ASTRO Applications for Accelerators and Accelerator
Clusters is now available online.

Researchers at Stanford University and NCSA rewrote the GAMESS molecular design program to use graphics processing units (GPUs) to calculate the structures of molecules ranging from the 24-atom caffeine molecule to the 453-atom olestra molecule, speeding processing by 650 times.

In the March 2009 online issue of the Journal of Chemical Theory and Computation, Stanford researcher Todd Martínez and graduate student Ivan S. Ufimtsev announced they had rewritten algorithms to run on a graphical processing unit (GPU) rather than the central processing unit (CPU) of a traditional desktop computer. The revamped algorithms calculated the structures of test molecules up to 650 times faster than the molecular design program called GAMESS running on a computer's CPU.

Effective July 1, 2009, Michael Klein has joined the College of Science and Technology at Temple University as professor of chemistry and founding director of the Institute for Computational Molecular Science (ICMS). Chemists, biochemists, physicists and computer scientists in the interdisciplinary ICMS will use state-of-the art computer simulations to model quantum and classical molecular behaviors. Klein previously was at the University of Pennsylvania.

The University of Tennessee will offer a summer school course in accelerating computational chemistry with general-purpose graphics processing units (GPGPUs) from Aug. 10-14. The course is offered in coordination with the Virtual School of Computational Science and Engineering.