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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CCP Steering Panel

A CCP Steering Panel, convened by CLRC, has been established in order to ensure communication and cross-fertilisation between Projects, to act as a forum in which to discuss strategic issues of common interest, and to consider the wider dissemination of information on the progress and potential of UK computational Science. Current membership comprises the chairmen of the individual Projects together with Prof. G Ciccotti (Rome) and Dr T Ebisuzaki (RIKEN, Japan) as international members and Dr M Stapleton and Dr A R Leach (Glaxo) as industrial members. Professor Mike Allen from the University of Bristol has just been appointed the Chairman of the CCP Steering Panel. Support will be provided to the Steering Panel as follows:

  • Organisation of 2 meetings per year.

The CCP Steering Panel met on 8th July 1999 and 19th January 2000. The main agenda items in the first meeting were:

  • commenting on guidance notes to be sent out to reviewers of CCP renewal proposals;

  • review of future strategy for the CCPs and establishment of a working group;

and the main items in the second meeting were:

  • reports on current projects; and,

  • CCP strategy review.

Minutes of the meetings are included in Annex 2.

  • Appointment of a new Chairman.

Prof. M Allan was appointed as the new Chairman of the CCP Steering Panel.

  • Review of Strategy for CCPs to consider whether the ‘standard model’ CCP matches the future needs of its various stakeholders and recommend potential changes.

The review of strategy for the CCPs was progressed by a working group drawn from the CCP Steering Panel supported by staff at Daresbury Laboratory. A final version of the strategy review was submitted to EPSRC in July 2000.

  • Development of a CCP best operating practice document, in consultation with EPSRC, to be put to the Steering Panel.

Work on this document has been delayed because of the level of effort required to complete the CCP strategy review. The best operating practice document will need to be developed in the light of the outcome of the CCP Strategy Review and EPSRC’s internal review of the CCP programme.


CCP Workplans

The process for the development of workplans and monitoring of progress is:

Discussion of (up to) 3 years works with the relevant CCP Working Group and Chair and Programme Managers.

Nov – Dec

Draft workplans for the current year produced by Daresbury staff, to be sent to Chair and Facilities Team.


Agreement of workplans by Working Group and Chair, Programme Managers and Facilities Team.


Report on progress against workplans presented to Working Group.

WG meetings

Occasional presentations of highlights (not more than once per year) to CCP Steering Panel.

SP meetings

The process outlined above is now coming into effective operation with the Agreement due for completion, in draft form, at the end of March. For the next financial year, most of the attached CCP work plans have been agreed with the Working Group’s and Chair’s thereof. Final approval for all of the CCP workplans will be completed by the end of June. Progress against the workplans will be reported to EPSRC at quarterly meetings. Some of the project plans have workloads that significantly exceed resources. Over the next month these tasks will be prioritised and, where required, tasks will be specified in more detail to enable more effective quarterly review.

The CCP programme has now adapted itself to the new timetable for developing workplans. The CCPs typically take a longer-term view of their work than the annual cycle and the workplans contain a series of medium and longer-term milestones with more explicit objectives focussed on the short term. The workplans are planned and reviewed by the individual working groups in meetings at which the EPSRC programme managers are often in attendance. However there is as yet no formal mechanism for signing off annual reports such as this document. Appropriate mechanisms need to be agreed as part of the internal review of the CCP (and related) activities currently being undertaken by EPSRC.


Collective Activities

In addition to the individual CCP workplans a number of activities are germane to subgroups of the CCPs and to the programme as a whole. Over the next few years CLRC will be seeking to develop these collective activities further.

Daresbury Code Workshop

CLRC is exploring the interest in a joint workshop CCP1, 3, 5 etc. on using the codes developed and/or maintained at Daresbury. E.g. GAMESS-UK, DL_POLY, CRYSTAL, ChemShell and others. CSAR could be involved to introduce the T3E remote hosting facilities.

  • ^ Decision on whether to proceed August ‘99.

Resource limitations have not allowed us to progress this activity during the past year. Training is however assuming a growing importance with codes now being used by a broader, but in terms of computational science less expert, base of users. Plans for an annual training course with up to 10 weeks of training per year are being developed and will be submitted to EPSRC for consideration in due course.


A detailed technical specification of the relational database information required for the CCP Web has been developed and is currently being implemented within the DataWeb system. The further technical development of the CCP Web is being reviewed and a revised implementation will be moved to a new server.

  • ^ New CCP specific server by October ‘99 with the reporting information updated annually.

A new server has been purchased and installed and most of the CCPs have now re-implemented their sites within the underpinning DataWeb technology. The Computational Science and Engineering Department is currently redesigning its web to provide an integrated environment for promotion, information processing (e.g. registrations for conferences), distribution of software and information management (mailing lists, contacts, projects). An initial design will start in June 2000 with a full implementation to be completed by March 2001.

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