Equipment

Currently, the group uses clusters based on x86-64 architecture. The power of nearly 1900 cores includes "multi-core" processors from Intel Xeon family and AMD Opteron. Some older "single-core" Intel and AMD processors are also used. The memory ranges from 0.8 to 16 GB/core. For heavy quantum chemical calculations large scratch disc space (up to 6 TB) is available.

We perform calculations with many quantum chemical program packages such as Gaussian, Molpro, Molcas, Turbomole as well as with molecular dynamics simulation programs (e.g. Gromacs, Amber). More about software development can be found in section Projects.

An important part of the calculations is performed using the "Chinook" supercomputer at the Environmental Molecular Sciences Laboratory of the Pacific Northwest National Laboratory.