The HF calculations were performed using the GAMESS
(17) program package; all other calculations employed Gaussian 98 (1) (18).
The Powell cluster has proven capable of delivering exceptional performance on applications that are important to the DoD such as GAMESS
and CTH, while at the same time being easily integrated into a production HPC environment," said Thomas Kendall, lead systems engineer at the ARL MSRC.
SDSC's first use of DCGrid applied the widely utilized GAMESS
(General Atomic Electronic Structure Systems) software to accurately compute molecular structure and properties with the goal of populating databases for a wide variety of purposes, including analysis of bioterrorism agents such as anthrax and smallpox.
Air Force Research Laboratory (AFRL); GAMESS
, a popular general ab initio quantum chemistry package maintained by the members of the Gordon research group at Iowa State University; and STAR-CD, a leading computational fluid dynamics code distributed by Adapco.