Abstract
With the rapid increases in the speed of modern computers over the past few years, many people pose the question, “why bother with parallel computing?” For many researchers, the inherent problems of learning new computational techniques and of porting large computer codes, (or even re-writing them from scratch), far outweigh the benefits of parallelisation. Recently however such attitudes have begun to change. The production of parallel compilers, that can automatically parallelise many programs, have provided a painless route to parallelisation. In addition, the development of that allows purpose-written parallel programs to be ported across many different platforms has removed the problems of lack of portability that deterred many people from writing parallel applications.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Fountain, T.J. (1994) Parallel Computing Principles and Practice. Chapter 2. Cambridge University Press, Cambridge.
Hwang, K. and Briggs, F.A. (1985) Computer Architecture and Parallel Processing. McGraw-Hill Book Company, New York.
Fountain, T.J. (1994) Parallel Computing principles and practice. Chapter 7F. Cambridge University Press, Cambridge.
Excellent on-line references for PVM can be found at http://www.netlib.org/pvm3/ and http://www.epm.ornl.gov/pvm/. (PVM source code is also available free from the latter.).
Geist, A., Beguelin, A., Dongarra, J., Jiang, W., Manchek, R. and Sunderam, V. PVM, Parallel Virtual Machine a Users’ Guide and Tutorial for Networked Parallel Computing. This on-line book for PVM can be found at http://www.netlib.org/pvm3/book/.
Free implementations of MPI and excellent on-line MPI references can be found at http://www.erc.msstate.edu/mpi/ or by following links from this page.
Geist, G.A., Kohl, J.A. and Papadopoulos, P.M. PVM and MPI, a Comparison of Features. This on-line article discusses the differences between PVM and MPI, and can be found at http://www.epm.ornl.gov/pvm/.
Smith, W. (1991) Comp. Phys. Comm., 62, 229.
Smith, W. (1992) Comp. Phys. Comm., 67, 392.
Wilson, M.R., Allen, M.P., Warren, M.A., Sauron, A. and Smith, W. (1997) J. Comput. Chem., 18, 478.
Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids. Chapter 3. Oxford University Press, Oxford.
Brode, S. and Ahlrichs, R. (1986) Comp. Phys. Comm., 42, 51.
Wilson, M.R. (1997) J. Chem. Phys., 107, 8654.
Wilson, M.R. (1996) GBMOL, A replicated data molecular dynamics program to simulate combinations of Gay-Berne and Lennard-Jones sites. University of Durham.
DL POLY is a package of molecular simulation routines written by Smith, W. and Forester, T. R. copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington (1996). The replicated data form of SHAKE is called RD-SHAKE and is described in section 2.6.8 of the DL_POLY_2.0 reference manual.
Raine, A.R.C., Fincham, D. and Smith, W. (1989) Comp. Phys. Comm., 55, 13.
Esselink, K., Smit, B. and Hilbers, P.A.J. (1993) J. Comput. Phys., 106, 101.
Esselink, K. and Hilbers, P.A.J. (1993) J. Comput. Phys., 106, 108.
Rapaport, D.C. (1988) Comp. Phys. Rep., 9, 1.
Brown, D., Clarke, J.H.R., Okuda, M. and Yamazaki, T. (1993) Comp. Phys. Comm., 74, 67.
Brown, D., Clarke, J.H.R., Okuda, M.’ and Yamazaki, T. (1994) Comp. Phys. Comm., 83, 1.
Jabbarzadeth, A., Atkinson, J.D. and Tanner, R.I. (1997) Comp. Phys. Comm., 107, 123.
Hilbers, P. and Esselink, K. (1992) Parallel Computing and Molecular Dynamics Simulations, in Computer Simulations in Chemical Physics. Allen, M.P. and Tildesley, D.J. (eds.), Kluwer, The Netherlands, p. 473.
Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids. Chapter 5. Oxford University Press, Oxford.
Allen, M.P., Warren, M.A. and Wilson, M.R. (1998) Phys. Rev. E, 57, 5585.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2000 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Wilson, M.R. (2000). Parallel Molecular Dynamics Techniques for the Simulation of Anisotropic Systems. In: Pasini, P., Zannoni, C. (eds) Advances in the Computer Simulatons of Liquid Crystals. NATO Science Series, vol 545. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4225-0_13
Download citation
DOI: https://doi.org/10.1007/978-94-011-4225-0_13
Publisher Name: Springer, Dordrecht
Print ISBN: 978-0-7923-6099-5
Online ISBN: 978-94-011-4225-0
eBook Packages: Springer Book Archive