Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000

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Technical Support for the Beowulf Systems

In 1999/00, there will be a major upgrade to the Beowulf evaluation system with the purchase of 32 processors and a number of complementary networking options. The DisCo and HPC Development teams will provide technical support. Activities will include:

  • Beowulf procurement, build and installation (June-August ‘99), subsequent test for Y2K compliance.

  • Evaluation of Fast Ethernet and Myrinet communications within base of kernel applications (see DisCo section for deliverables).

  • Optimisation and performance modelling (see Evaluation and Development of Hardware and Software Technologies section for deliverables).

Limited access to EPSRC existing and potential grant holders, for benchmarking and evaluation, will start in January 2000. The possibility of using these systems to provide a user service will be explored in subsequent agreements.

An Intel based Pentium Beowulf system was procured and built in the autumn of 1999 and tested for Y2K compliance.

Applications performance and optimisation are discussed in other parts of this report in particular the DisCo and Evaluation and Development of Hardware and Software Technologies sections.


Computing Infrastructure

2 work years of staff effort are dedicated to providing computing infrastructure which includes the procurement, configuration, installation and maintenance of fileservers, nameservers , workstations and related peripherals and liaison with, and implementation of policies arising from, networking, security and Y2K groups.

Major capital expenditure within this Agreement includes:

  • Purchase of a Web server for the CCPs

  • Purchase of a fileserver and disk to replace an obsolete IBM system that the company would no longer maintain; and,

  • Purchase of fileservers to enable uniform secure external access to CSE systems and data within the CLRC firewall.

The various web, file and security firewall servers were procured and installed as planned. Most of the staff effort over the last year has been put into ensuring Y2K compliance of the various servers and desktop workstations. In some cases upgrading the workstations proved to be impractical and new systems were purchased.


CCP Support

8.50 staff years of DL effort support the non-biological CCP programme by porting and maintaining a large suite of codes on a range of hardware platforms and by organising workshops, conferences, newsletters, program libraries and visits from overseas scientists, as well as making a strong scientific and technical contribution to the research programme and a vital contribution to its continuity. Additional support for the CCP Programme is provided through PDRA staff based at DL or participating Universities - these staff are funded through research grants and are therefore NOT covered by this Agreement.

The Collaborative Computational Projects bring together all the major UK groups in a given area of computational science to pool ideas and resources on large-scale software developments of mutual interest and general importance.

The current list of Collaborative Computational Projects supported through this Agreement include:


^ The Electronic Structure of Molecules

Prof M A Robb, KCL


Continuum States of Atoms and Molecules

Prof K Taylor, QUB


^ Computational Studies of Surfaces

Prof J E Inglesfield, Cardiff


Computer Simulation of Condensed Phases

Prof D Heyes, Surrey


^ Heavy Particle Dynamics

Dr G G Balint-Kurti, Bristol


Electronic Structure of Solids

Prof B L Gyorffy, Bristol


^ High Performance Computing in Engineering

Prof M Leschziner, UMIST

Direct support for the CCPs is given both by permanent staff and by fixed term Research Associates. As noted above, additional PDRA support is provided through grants. The direct support allocated to each of the projects over the past year is detailed in the following table.

^ Direct Staff Years Allocations and Usage CCPs 99/00.


Work Years Planned

Work Years Delivered






















CCP general





The table shows the estimates of staff effort to be allocated to the various CCPs and the staff effort delivered to them. The most significant variances are in CCP6 where the delays in awarding the new flagship grant translated into lower requirements for direct support than those estimated. The CCP general line covers activities in support of all the CCPs including the running of the CCP Steering Panel, the CCP strategy review, preparation of the HPCx science and business cases and preparation of agreements and reporting. Additional effort was vired to the CCP programme, to accelerate developments, from the DisCo and Computing Infrastructure programmes where there were difficulties in recruiting into vacant positions.

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