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THE DL_POLY_2 USER MANUAL

W. Smith, M. Leslie and T.R. Forester,
CCLRC, Daresbury Laboratory,
Daresbury,
Warrington WA4 4AD,
England

Version 2.14 April 2003

 








ABOUT DL_POLY







DL_POLY is a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Advanced Research Computing Group (ARCG) at Daresbury Laboratory. The package is the property of Daresbury Laboratory.

DL_POLY is issued free under licence to academic institutions pursuing scientific research of a non-commercial nature. Commercial organisations may be permitted a licence to use the package after negotiation with the owners. Daresbury Laboratory is the sole centre for distribution of the package. Under no account is it to be redistributed to third parties without consent of the owners.

The purpose of the DL_POLY package is to provide software for academic research that is inexpensive, accessible and free of commercial considerations. Users have direct access to source code for modification and inspection. In the spirit of the enterprise, contributions in the form of working code are welcome, provided the code is compatible with DL_POLY in regard to its interfaces and programming style and it is adequately documented.

 








ABOUT DL_MULTI







DL_MULTI is an extension to the standard DL_POLY package developed at Daresbury Laboratory by M. Leslie for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5). The package is the property of The Council for the Central Laboratory of the Research Councils (CCLRC).

DL_MULTI is issued free under licence to academic institutions pursuing scientific research of a non-commercial nature. Commercial organisations may be permitted a licence to use the package after negotiation with the owners. Daresbury Laboratory is the sole centre for distribution of the package. Under no account is it to be redistributed to third parties without consent of the owners.

The purpose of the DL_MULTI package is to provide software for academic research that is inexpensive, accessible and free of commercial considerations. Users have direct access to source code for modification and inspection. In the spirit of the enterprise, contributions in the form of working code are welcome, provided the code is compatible with DL_MULTI in regard to its interfaces and programming style and it is adequately documented.

 











DISCLAIMER







Neither the CCLRC, EPSRC, CCP5 nor any of the authors of the DL_POLY_2 and DL_MULTI packages or their derivatives guarantee that the packages are free from error. Neither do they accept responsibility for any loss or damage that results from its use.

 











DL_POLY_2 ACKNOWLEDGEMENTS







DL_POLY_2 was developed under the auspices of the Central Laboratory of the Research Councils, the Engineering and Physical Sciences Research Council, and the former Science and Engineering Research Council, under grants from the Computational Science Initiative and the Science and Materials Computing Committee. The package is the property of the Council for the Central Laboratory of the Research Councils of the United Kingdom.




Advice, assistance and encouragement in the development of DL_POLY_2 has been given by many people. We gratefully acknowledge the following:




D. Tildesley, M.J. Gillan, J. Goodfellow, D. Fincham, M. Rodger, W.C. Mackrodt, J.H.R. Clarke, D. Brown, S. Price, P.J. Durham, P. Sherwood, G.D. Price, S.C. Potter, S. Melchionna, F. Müller-Plathe, G. Ciccotti, M.W. Smith, A. Simpson, J. Geronowicz, the HPCI Materials Consortium, the Edinburgh Parallel Computing Centre, the HPCI Centre at Southampton and the CCP5 community. We also thank users of previous versions of DL_POLY who have passed on helpful comments. P.M. Rodger and A. Smondyrev have been particularly helpful in this respect.

 











Manual Notation







In the DL_POLY Manual and Reference Manual specific fonts are used to convey specific meanings:
  1. directories - indicates unix file directories
  2. ROUTINES - indicates subroutines, functions and programs.
  3. macros - indicates a macro (file of unix commands)
  4. directive - indicates directives or keywords
  5. variables - indicates named variables and parameters
  6. FILE - indicates filenames.

 











DL_MULTI ACKNOWLEDGEMENTS







DL_MULTI was developed under the auspices of the Council for the Central Laboratory of the Research Councils and the Engineering and Physical Sciences Research Council The package is the property of the Council for the Central Laboratory of the Research Councils of the United Kingdom.




Advice, assistance and encouragement in the development of DL_MULTI has been given by many people. We gratefully acknowledge the following:




W. Smith, D. Willock, S.L. Price, A. Stone


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W Smith 2003-05-12