The Windus group has a 324 core (10 nodes are 24 core and 7 are 12 core) Opteron based cluster with an Infiniband interconnect. The 24 core nodes have 64 GB of memory and 2 TB of local disk per node, while the 12 core nodes have 32 GB of memory for the 12 core nodes 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. We currently have access to the Mira system at Argonne through an INCITE project. In addition, several Linux and Mac workstations are used for code development and for creating initial structures for the simulations. Visualization of results are through multiple tools including MacMolplt that runs on PCs and Macs, Ecce and Avogadro which runs well on all 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 as improving parallel performance in several ab initio algorithms. In particular, we are developing task based algorithms for massive parallelism. 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 and develop within GAMESS on a regular basis. We have strong application ties and collaborations with Mark Gordon's research group which fosters our use of GAMESS. In particular we are interfacing GAMESS with software such as NWChem, PSI4, and Newton-X.
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.