HECToR (High End Computing Terascale Resource) is the national high-performance computing service for the UK academic community. It gives UK scientists the means to undertake complex computational simulations across a range of scientific disciplines including climatology, earth sciences, chemistry, materials, fluid dynamics, atomic and molecular physics, plasma physics and nanoscience. The service began in 2008 and is expected to operate for six years, it currently has a theoretical peak capacity of over 800 Tflop/s and 90,112 processing cores.

The computer hardware is provided by Cray and it is accommodated and managed by UoE HPCX Ltd at the University of Edinburgh's Advanced Computing Facility.

Enhancing science on HECToR

EPCC works closely with researchers to enhance the performance of key scientific and engineering applications and enable them to optimally exploit large-scale resources such as HECToR. Four examples are given here.

Genomic Analysis

EPCC, in collaboration with Division of Pathway Medicine at The University of Edinburgh, has developed SPRINT, which provides easy access to high performance computing for the analysis of high throughput post genomic data using the statistical programming language R. This work has involved porting to, and specific optimisation for, HECToR.

Computational Fluid Dynamics

The scalability of EBL, a code designed to help answer fundamental research questions in the area of turbulence, has been dramatically improved by EPCC from hundreds of cores to at least 14,000 cores

These improvements have been achieved by restructuring to implement a two-dimensional "pencil" domain decomposition.

Heart Modelling

EPCC performed dramatic optimisations on CARP, a cardiac simulation code, taking the application a step closer to clinical use. The simulation of a human heartbeat, which previously took over an hour, is now possible in under 5 minutes. These improvements involved development of a parallel mesh decomposition scheme and asynchronous parallel output.

Materials Chemistry

EPCC continues to actively develop and improve the popular CP2K and VASP materials chemistry applications. Improvements, which have resulted in impressive performance gains, include optimisation of communication patterns, restructuring to improve load balance, and introduction of mixed mode programming models to allow more effective utilisation of multicore systems.

  • Harnessing Thousands of Cores Using CP2K
  • Speeding-up Simulation Codes on HECToR

Do not hesitate to contact us if you are interested in working with EPCC: epcc-support@ed.ac.uk.