HECToR (High End Computing Terascale Resource) is the UK National Supercomputing Service, and consists of Cray XE6 hardware. During this project, the Phase 2b and Phase 3 components of the system were used.
The Phase 2b XE6 system consists of 1856 compute nodes, each containing two 2.1 GHz 12-core `Magny-cours' AMD Opteron processor and 32 GB of main memory, giving 1.33 GB per core. Each processor is coupled to a Cray Gemini routing chip, providing a high bandwidth and low latency 3D torus network. The peak performance of the system was 360 TF, and ranked 16th in the June 2010 Top 500 list.
For Phase 3, the processors have been replaced with 16-core 2.3 GHz 'Interlagos' AMD Opteron processors, giving a total of 32 cores per node, with 1 GB of memory per code. The addition of another 10 cabinets (928 compute nodes) in Jan 2012 will increase the peak performance to over 820 TF.
In addition, thanks to the support of Prof. Hutter and the HP2C project we have access to the Rosa (XT5 12-core), Palu (XE6 24-core) and Todi (XK6 16-core) systems at CSCS in Switzerland. This allowed continued testing of CP2K on a range of multi-core systems, and a development platform when HECToR was unavailable.