The Windus group has a 160 core (50 node, quad core) Opteron based cluster with an Infiniband interconnect with 8 GB of memory and 1 TB of disk per node. This cluster is used for software development and small scale simulations. However, this size of a computer system is inadequate for the large scale simulations performed in the research group and we require computer resources at large computer centers. Professor Windus is the PI of a Computational Grand Challenge at the Molecular Science Computing Facility (MSCF) in the Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory (PNNL) to examine aerosol chemistry and has been awarded 1.2 million CPU hours per year for the next three years to accomplish this work.
In addition, she has additional MSCF resources as part of another Computational Grand Challenge for heavy element chemistry research. In addition, several Linux and Mac workstations will be used for code development and for creating initial structures for the simulations. Visualization of results will be through multiple tools includingÃ‚Â Ecce which runs well on these platforms.
Our research group develops and uses several programs. The primary one we are working with at the moment is NWChem. We are developing methods of incorporating statistical methods with ab initio calculations (the Dynamic Nucleation Theory module) as well improving parallel performance in several ab initio algorithms. We collaborate closely with the NWChem development team at PNNL in pushing the frontiers of computational chemistry in high performance computing.
In addition to NWChem, we use GAMESS on a regular basis. We have strong application ties and collaborations with Mark Gordon's research group which fosters our use ofÃ‚Â GAMESS. In particular, our chemistry work using theÃ‚Â Common Component Architecture is an effort to develop a framework that would allow interoperability betweenÃ‚Â NWChem,Ã‚Â GAMESS andÃ‚Â MPQC.
For an up-close-and-personal glance at the various aspects of electronic structure theory that we use in our group, please check out a series of lectures given by Prof. Jack Simons and recorded online. The lectures are intended to provide graduate students in chemistry and related fields, experimental chemists, and theoretical chemists specializing in other sub-disciplines with an introduction to the underpinnings of electronic structure theory.