Intel® Parallel Computing Center at Hartree Centre, STFC

Principal Investigator:

Paul Sherwood leads the Applications Division within the Scientific Computing Department at STFC Daresbury Laboratory. He is a quantum chemist by training, and prior to his current appointment was the leader of the department’s Computational Chemistry group. The focus of Sherwood’s research career has been the development of software for simulation of complex chemical systems. He has been a developer of the GAMESS-UK package and has specialized in mixed Quantum Mechanics/Molecular Mechanics (QM/MM) methods, in which quantum chemistry is used in conjunction with classical modelling techniques. He initiated the development of the ChemShell package, now one of the leading general-purpose implementations of the QM/MM method.

Description:

The key objective of the Intel® Parallel Computing Center (Intel® PCC) at the Hartree Centre is to enable more industrial codes to exploit the parallel and energy efficient capabilities of Intel systems, and to grow the skill base in both industry and academic institutions.

The key components of this are

  • Making our new systems available to IBM/Lenovo for use as part of their global benchmarking capability
  • Assisting other Hartree Centre application specialists working on system with Intel Xeon® and Intel Xeon Phi™ to help them exploit performance and energy management capabilities
  • Developing with IBM Energy Aware Scheduling capabilities
  • Training Education activities through 1 day courses to week long summer schools led by world leaders in the fields of parallel computing and Big Data analytics
  • Porting to the Intel PHI, performance improvement on
    • Unified Model – UK Weather and Climate modelling code
    • Castep – initial focus on life science usage
    • DL-MESO – molecular simulation

Publications:

Related Websites:

http://www.stfc.ac.uk/hartree
http://community.hartree.stfc.ac.uk

For more complete information about compiler optimizations, see our Optimization Notice.