This dCSE project was carried out on HECToR, the UK National Supercomputing service. Full details of the system are available on the website [3]. During the project HECToR was in it's `Phase 1' configuration - 5664 Cray XT4 nodes, each containing an AMD 2.8GHz dual-core Opteron processor with 6GB RAM shared between the two cores. However, the work is expected to also benefit the many other architectures that CP2K runs on, including other HPC systems based on Intel, AMD, and Power processors, as well as desktop and commodity cluster systems.

HECToR also contains an X2 Vector Unit consisting of 28 nodes with 4 vector processors per node. This part of the system was not used during this project.