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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DL Visualize

DLV, a further development of the surface science shell software, provides an integrated graphics environment for studies of surface structure and properties. It provides a very important mechanism for the use of CCP3 software by non-experts. Version 1.0, providing visualisation and editing facilities for surfaces, was released in March ‘99. During this year the infrastructure required to allow codes from the CCP3 library and elsewhere to be integrated into DLV will be generated. The new DL-LEED package will be integrated at the end of the year.



Data Management Tools (e.g.: expt. Spectra, basis sets, phase shifts)

May ‘99

Job Control (interactive, batch, remote submission)

Jul ‘99

Support for semi-infinite surface structures

Sep ‘99

Interface template & API

Nov ‘99

DL-LEED Interface

Dec ‘99

Since the first release of DL Visualize (version 2.0) in May 1999, functionality has been developed to manage complex datasets and thus display quantities calculated using electronic structure programs in particular for the CRYSTAL98 code. A new suite of modules implementing remote job execution has been generated and the application programmer’s interface enables groups to interface the visualisation package to their own codes. The code is currently being tested and a full release of DL Visualize (version 2.1) is expected in September 2000. Support for semi-infinite systems is currently being implemented.

For further details see the article in Annex 5:

DL Visualize.
Demonstration Projects

A number of projects to demonstrate the use of new techniques developed within the collaboration are undertaken each year. The technical reports and publications resulting from this work are an important mechanism for dissemination of CCP3's expertise to the wider scientific community. Projects are currently planned in the following areas:

  • Simulation of adsorbates on metallic surfaces using CRYSTAL98.

  • Relaxation and reconstruction of oxide surfaces and interfaces - the effects of localised defects.

  • Surface structure determination through LEED-IV.

Articles describing the application of the CRYSTAL code to a number of oxide systems are presented in Annex 5:

An ab initio Study of Al2O3: The Effects of Exchange and Correlation Functionals

An ab initio Study of ZnO

The Stability of Polar Oxide Surfaces


CCP5 - Computer Simulation of Condensed Phases

The grant for the current CCP5 flagship project provides funds for T&S at the working group meetings, newsletter printing and distribution, support for conferences and workshops and the visitor’s programme. In 1999, CCP5 was successfully renewed for a three-year period with a flagship grant looking at Mesoscale Systems and Tight Binding.

Further details about CCP5 can be found in the first article in Annex 6.

Administrative Support

Working Group Meetings: Secretarial and scientific support in preparing the new proposal for the project. (Jan-March ‘99), minuting of one Steering Panel meeting per annum and 3 Executive Committee meetings per annum. Annual reports of SLA activities to CCP5 at the Steering Panel meeting (September ‘99)

Executive Committee meetings took place on 15th April, 8th July, 8th September and 22nd December. A Steering Meeting of CCP5 members was held on 8th September 1999.

Newsletter: Two issues per annum distributed via the Web.

Newsletter issued in January 2000 in Postscript, MSWord and HTML formats. Technical issues in converting the newsletter to new formats delayed the production of the second newsletter.

^ Web Material: Maintenance of the CCP5 and DL_POLY WWW pages. These will be ported to the CCP Server. Maintenance of the CCP5 membership and mailing lists and the DL_POLY user registration and mailing list.

CCP5 and DL_POLY web pages maintained and updated as required.

Conferences/ Workshops: CCP5 Summer School (June ‘99), Workshops (4 per annum). CCP5 Annual Meeting.

Workshop on Colloids, Pastes and Powders, Cambridge, April 1999.

Methods in Molecular Simulation Summer School, UMIST, June 1999.

Free Energy Workshop, Daresbury Laboratory, July 1999.

Annual Meeting on Simulating Clusters and Interfaces, Birmingham, September 1999.

Visitor’s Programme: Three per annum.

No foreign visitors in reporting period.

Limited travel support for new collaborative ventures.

Finance: Administration of the CCP5 grant fund, provision of conference and workshop funds; Travel and subsistence claims for committee members and visiting speakers; Reports of financial status to Executive and Steering Committees.

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