Abstract
In this paper we compare timing results for short-range 12/6 Lennard-Jones parallel molecular dynamics 31) simulation using two programming environments PVM and MPI on HP Exemplar SPP computers. The results obtained on Intel Paragon XP/S are also reported.
This is a preview of subscription content, log in via an institution to check access.
Preview
Unable to display preview. Download preview PDF.
References
Rapaport, D.: Microscale hydrodynamics: Discrete particle simulation of evolving flow patterns, Phys.Rev., A36, 7 (1987) 3288.
Koplik, J., Banavar, J.R., Willemsen, J.F.: Molecular dynamics of Poiseuille flow and moving contact lines, Phys. Rev. Lett., 60 (1988) 1282.
Rapaport, D.: Molecular dynamics study of Rayleigh-Benard convection, Phys.Rev.Let., 60, 24 (1988) 2480.
Puhl, A., Monsour, M.M., Mareshal, M.: Quantitive comparison of molecular dynamics with hydrodynamics in Rayleigh-Benard convection, Phys. Rev., A40 (1989) 1999.
Cui, S.T., Evans, D.J.: Molecular dynamics simulation of two dimensional flow past a plate, Mol. Simul., 9 (1992) 179.
Rapaport, D.: Unpredictable convection in a small box: molecular dynamics experiments flow patterns, Phys.Rev., A46, 4 (1992) 1971.
Lomdahl, P.S., Beazley, D.M., Giles, R., Gronbech-Jensen, N.: Multimillion particle molecular dynamics on the CM5, Int. J. of Modern Physics C (1993) 1075.
Dzwinel, W., Alda, W., Kitowski, J., Mościński, J., Wcislo, Yuen, D.A.: Macroscale simulation using molecular dynamics method, Mol.Simul., 15 (1995) 343.
Dzwinel, W., Alda, W., Kitowski, J., Mościński, J., Yuen, D.A.: An examination of long-rod penetration in microscale using particles, J.Metal Proc.Technol., 60 (1996) 415.
Alda, W., Bubak, M., Dzwinel, W., Kitowski, J., Mościński, J., Pogoda, M., Yuen, D.A.: Fluid dynamics simulation with particles, in: Borcherds, P., Bubak, M. and Maksymowicz, A. (eds.) Proc. of the 8-th Joint EPS-APS Int. Conference on Physics Computing'96, Sept. 17–21, Kraków, Poland, 1996, pp. 281.
Beazley, D.M., Lomdahl, P.S., Gronbech-Jensen, N., Giles, R., Tamayo, P.: Parallel algorithms for short-range molecular dynamics, World Scientific's Annual Reviews in Computational Physics, 3 (1995), also Los Alamos Report, 1995.
Nielsen, O.H.: Data-parallel molecular dynamics with neighbor lists, in: J. Dongarra, K. Madsen and J. Waśniewski (eds.) Proc. of Second Int. Workshop, PARA'95, August 21–24, Lyngby, 1995, Lecture Notes in Computer Science, vol. 1041, Springer-Verlag, 1995, p. 443.
Smith, W.: Daresbury Laboratory CCP5 program for molecular dynamics simulation of Lennard-Jones atoms with a spherical cutoff. CCP5 Program Library, Daresbury Lab. Warrington (1992).
Kitowski, J., Boryczko, K. and Mościński, J.: Comparison of two short-range molecular dynamics algorithms for parallel computing, in: J. Waśniewski, J. Dongarra, K. Madsen and D. Olesen (eds.) Proc. of Third Int. Workshop, PARA'95, August 18–21, Lyngby, 1996, Lecture Notes in Computer Science, vol. 1184, Springer-Verlag, 1996, p. 443.
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 1997 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Kitowski, J., Boryczko, K., Mościński, J. (1997). Comparison of PVM and MPI performance in short-range molecular dynamics simulation. In: Bubak, M., Dongarra, J., Waśniewski, J. (eds) Recent Advances in Parallel Virtual Machine and Message Passing Interface. EuroPVM/MPI 1997. Lecture Notes in Computer Science, vol 1332. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-63697-8_64
Download citation
DOI: https://doi.org/10.1007/3-540-63697-8_64
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-63697-7
Online ISBN: 978-3-540-69629-2
eBook Packages: Springer Book Archive