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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Applications Development and Support


DL_POLY is a general-purpose parallel molecular dynamics simulation code developed by Daresbury Laboratory to support CCP5’s scientific work. Technical developments over the next year will focus on:

  • Addition of distributed multipoles capability to the DL_POLY code. The addition will permit accurate modelling of molecular crystals (June ‘99). Extension to constant pressure simulations (August ‘99).

  • Analysis tools. Additional analysis and graphics tools will be added in response to scientific need (ongoing).

  • Documentation. The current WWW pages and DL_POLY manuals will be extended as new features become available (ongoing).

  • Co-developer liaison. Assistance will be sought in the academic community to extend the capabilities of the code.

  • User liaison. The current ~330 registered DL_POLY users will continue to receive advice and assistance.

The implementation of the multipole capability was completed as planned. Tools for the construction of surfactant systems were developed. A smooth particle mesh Ewald solver was implemented. Version 2.12 of the code with various bug-fixes was released.

For further details see the article in Annex 6:

DL_POLY: The Parallel Molecular Dynamics Simulation Package.

Scientific collaborations include:

  • Complex systems. This collaboration is a study of polymer surfaces in the melt and the interaction of trimethylammonium surfactants with DNA. Collaborators: Prof. R.M. Lynden-Bell and Mr. P. Smith (Queen's University Belfast). This is a Northern Ireland CAST award project ending April ‘99.

This project has now finished and the results published.

  • Molecular dynamics simulation of glasses. A bid to EPSRC to fund this project will be made by March ‘99. Collaborators: Prof. G.N. Greaves(University of Wales Aberystwyth) and Prof. C.R.A. Catlow (Royal Institution, London).

Ongoing supervision of Ph. D. student.

  • Computer simulation of powders. A bid for joint EPSRC and BNFL funding for a project in this area will be made by March ‘99. Collaborators: Prof. L.V. Woodcock and BNFL.

A proposal to EPSRC was funded in the spring of 2000. Work is expected to start in October.
Lattice Modelling

  • Documentation of DMAREL code (September ‘99)

  • Inclusion of anisotropic repulsion model (October ’’99 – March ‘00)

  • Advice and support to users of the static lattice codes in the CCP5 Program Library.

Last year the program DMAREL was developed so that it could maintain the symmetry of a crystal whilst optimising the structure. The documentation and multipole implementation has been completed and the code is currently being exploited in collaborative studies of molecular crystals as part of an EPSRC sponsored project, which started in October ‘98 to model molecular crystals with high accuracy. Collaborator: S.M. Price (UCL).

For further details see the article in Annex 6:

The Relaxation of Molecular Crystals using the Program DMAREL.


CCP6 - Heavy Particle Dynamics

The grant for the current CCP6 project provides funds for T&S at the working group meetings, newsletter printing and distribution.

The flagship grant for CCP6 on large angle rotation vibration of tetra-atomic molecules was announced recently.


Administrative Support

Working Group Meetings: Two per year. The acting secretary is Dr. Mark Law (Aberdeen)

Two Working Group meetings were held during the period of this report. One in April 1999 at Aberdeen and one in December 1999 at UCL.

Newsletter: The newsletter editor is Dr. Dmitri Sokolovski (Belfast). Daresbury staff provides technical assistance, additional material, cover, list of contents and facilitate printing and mailing of the newsletter. Mailing list reviewed annually. A series of topical research reviews is published by CCP6. There are currently six in number. They follow from workshops organised by CCP6.

A CCP6 newsletter was issued in January 2000.

Web Material: Maintenance and development of CCP6 Web pages.

Web pages have been kept up to date.

Conferences/ Workshops: no activities planned as part of this Agreement.

Visitor’s Programme: no activities planned as part of this Agreement.

Financial Management: no activities planned as part of this Agreement.


Applications Development and Support

Development and maintenance of core CCP6 applications:

  • Development of parallel TDRS code (with GG Balint-Kurti), TDRS code for J>0 working on following systems: IBM SP2, Cray T3E, and SGI using MPI. Optimisation of parallel I/O in TDRS using direct-access files or MPI-2.

First task completed and codes currently being used to study atom molecule scattering. Investigation of parallel I/O ongoing.

  • Optimisation of the parallel DVR3D code (with J Tennyson and H Mussa).

Project completed - limited effort required

  • Porting and Optimisation of Parallel MOLSCAT (J.M Hutson and I Bush) Port of MOLSCAT to T3E, consider additional functionality.

Project not pursued because of change in scientific priorities at Durham.

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