| EPSRC Reference: |
EP/F010877/1 |
| Title: |
DL_POLY version 4: a major shift in length- and time-scale limitations in Molecular Dynamics simulations of heterogeneous phenomena |
| Principal Investigator: |
Smith, Professor W |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Computational Science & Engineering |
| Organisation: |
STFC Laboratories (Grouped) |
| Scheme: |
Standard Research |
| Starts: |
01 October 2007 |
Ends: |
31 March 2009 |
Value (£): |
146,558
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| EPSRC Research Topic Classifications: |
| High Performance Computing |
Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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| Related Grants: |
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| Panel History: |
| Panel Date | Panel Name | Outcome |
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16 Apr 2007
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HPC Software Development (Science)
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Announced
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Summary on Grant Application Form |
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DL_POLY is a computer program for parallel computers that is used by scientists to model atomic systems. It uses the method known as `molecular dynamics' to describe how atoms in a bulk material move in relation to each other and from this it is possible to obtain valuable information on the structure and properties of the bulk system as well as detailed insight into how the atoms behave individually. DL_POLY has been used for many years on some of the most powerful supercomputers available, but now an upgrade is needed to run the program successfully on the next generation of machines. The principal modifications required will help the program (i) to efficiently handle systems which either possess, or evolve into, highly nonuniform structures; (ii) handle systems which evolve very slowly in real time, through a series of very fast but very infrequent atomic `jumps' , which includes most solid state systems; and (ii) exploit the architecture of new supercomputers to gain maximum performance. These modifications will allow users of DL_POLY to study catalysis, biological systems, radiation damage and a host of other applications.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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