Abstract
This paper presents the integration of application specific interfaces in the UNICORE Grid infrastructure. UNICORE provides a seamless and secure mechanism to access distributed supercomputer resources. The widely used Car-Parrinello Molecular Dynamics (CPMD) application was selected as a first example to demonstrate the capabilities of UNICORE to scientists. Through the graphical interface, developed at Research Centre Jülich, the user can prepare a CPMD job and run it on a variety of systems at different locations. In addition, the “CPMD Wizard” makes it easy to configure the full set of the control parameters, cell properties, pseudopotentials and atom positions for the CPMD simulation.
Chapter PDF
Similar content being viewed by others
References
Marx, D., Hutter, J.: Ab Initio Molecular Dynamics: Theory and Implementation Modern Methods and Algorithms of Quantum Chemistry (2000) 329–478
Hutter, J.: Car-Parrinello Molecular Dynamics-An Electronic Structure and Molecular Dynamics Program. CPMD Manual (2000)
Research Group of Michele Parrinello-http://www.mpi-stuttgart.mpg.de/parrinello
J. Almond, D. Snelling: UNICORE: uniform access to supercomputing as an element of electronic commerce. FGCS 15 (1999) 539–548
J. Almond, D. Snelling: UNICORE: Secure and Uniform access to distributed Resources via World Wide Web. A White Paper. http://www.kfa-juelich.de/zam/RD/coop/unicore/whitepaper.ps
Romberg, M.: UNICORE: Beyond Web-based Job-Submission. Cray User Group Conference (2000)
Romberg, M.: The UNICORE Grid Infrastructure. SGI’2000 Conference (2000)
Foster, I. and Kesselman, C. (editors), The Grid: Blueprint for a Future Computing Infrastructure, Morgan Kaufmann Publishers, USA, 1999
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2001 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Huber, V. (2001). Supporting Car-Parrinello Molecular Dynamics with UNICORE. In: Alexandrov, V.N., Dongarra, J.J., Juliano, B.A., Renner, R.S., Tan, C.J.K. (eds) Computational Science — ICCS 2001. ICCS 2001. Lecture Notes in Computer Science, vol 2073. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-45545-0_65
Download citation
DOI: https://doi.org/10.1007/3-540-45545-0_65
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-42232-7
Online ISBN: 978-3-540-45545-5
eBook Packages: Springer Book Archive