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Molecular Dynamics on Parallel Computers
8 - 10 February 1999, Forschungszentrum Jülich
Scope | Organization | Programme | Posters | Proceedings
Scope of the Workshop
Molecular dynamics simulation is a well-established technique for modeling complex many-particle systems in diverse areas of physics and chemistry . The computational requirements of simulations of large systems, especially when taking into account long-range interactions, are enormous. They make the use of high-performance parallel computers indispensable and have led to the development of a broad range of advanced algorithms for these machines. There is, however, still a long way to go in order to simulate realistic systems over time scales of typical physical, chemical, and biological processes. Therefore, this workshop brings together researchers from different areas of science, who develop and apply the methodology of molecular dynamics, in order to discuss recent advances and to exchange experiences and ideas. Besides the presentation of the physical background and results of the manifold simulations, special emphasis is put on the discussion of the relevant algorithms and their adaptation to massively parallel computers.
The following areas are covered:
- Algorithms
- Astrophysics
- Biochemistry
- Granular Materials
- Lattice Gauge Theory
- Liquids
- Polymers
- Solid State Physics
This is the first conference organized by the John von Neumann Institute for Computing (NIC) which was recently founded by Research Centre Jülich and the German Electron Synchrotron (DESY). Similar to its predecessor, the Höchstleistungsrechenzentrum (HLRZ), NIC aims to promote high-performance scientific computing by improving the methods, tools and applications in its own Research Groups and by giving the research community access to state-of-the-art high-performance computers provided by NIC through its Central Institute for Applied Mathematics in Jülich and the Center for Parallel Computing, DESY Zeuthen. Molecular dynamics simulation is a typical example of the interdisciplinary research that has been carried out in the framework of HLRZ and is the subject of projects within NIC as well. A large portion of the research presented at the workshop originates from the NIC Research Groups and from projects which have used the supercomputing facilities provided by NIC.
Organization
The workshop is organized by the John von Neumann Institute for Computing (NIC) with support by the Conference Service of the Research Centre Jülich. The program was compiled by
- Norbert Attig
- Rüdiger Esser
- Peter Grassberger
- Johannes Grotendorst
- Manfred Kremer
- Marius Lewerenz
- Klaus Schilling
The organizing team includes Elke Bielitza, Rüdiger Esser, Helga Frank, Bernd Krahl-Urban, Manfred Kremer, Monika Marx, Renate Mengels.
Programme
| 9:00 | Registration |
| 9:45 | Opening R. Wagner, Board of Directors, Research Centre Jülich F. Hoßfeld, NIC, Jülich |
| Polymers Chair: P. Grassberger, NIC, Jülich | |
| 10:15 | Bridging the gap from microscopic to semi-macroscopic modeling of polymers K. Kremer, MPI für Polymerforschung, Mainz |
| 11:15 | Coffee break |
| 11:45 | Monte Carlo simulations of complex fluids B. Smit, University of Amsterdam |
| 12:45 | Lunch break |
| Liquids Chair: M. Lewerenz, ZAM, Forschungszentrum Jülich | |
| 14:15 | Molecular dynamics simulation of complex liquids: foundations, limitations, perspectives A. Geiger, D. Paschek, R. Schmelter, Universität Dortmund |
| 15:15 | Towards a fluid dynamics of dilute polymer solutions W. Zimmermann, Universität Saarbrücken |
| 16:15 | Coffee break |
| Lattice Gauge Theory Chair: K. Schilling, NIC, Jülich | |
| 16:45 | Molecular dynamics in quantum field theory Th. Lippert, NIC, Jülich |
| 17:45 | Multi-bosonic algorithms for dynamical fermion simulations I. Montvay, DESY, Hamburg |
| 18:45 | Poster Session and Reception |
| 20:30 | Bustransfer to Aachen |
| Solid State Physics Chair: H. Müller-Krumbhaar, IFF, Forschungszentrum Jülich | |
| 9:15 | Ageing and slow dynamics in model glasses U. Müssel, H. Rieger, NIC, Jülich |
| 10:15 | Parallel object oriented MD simulation program for metallic glasses and undercooled liquids B. Böddeker, Universität Göttingen |
| 11:15 | Coffee break |
| 11:45 | IMD - a molecular dynamics program and applications J. Roth, Universität Stuttgart |
| 12:45 | Lunch break |
| Astrophysics Chair: P. Biermann, MPI für Radioastronomie, Bonn | |
| 14:15 | N-body calculations of cluster growth in protoplanetary disks S. Kempf, MPI für Kernphysik, Heidelberg, S. Pfalzner, Th. Henning, Universität Jena |
| 15:15 | Towards the one million body problem on the computer - no news since the 3-body problem? R. Spurzem, Astronomisches Rechen-Institut, Heidelberg |
| 16:15 | Coffee break |
| Biochemistry Chair: A. Baumgärtner, MOD, Forschungszentrum Jülich | |
| 16:45 | EGO - an efficient molecular dynamics program and protein dynamics applications H. Grubmüller, MPI für biophysikalische Chemie, Göttingen |
| 17:45 | Algorithms for the simulation of biological membranes U. Essmann, H. Schwichtenberg, G. Winter, GMD, St. Augustin |
| 18:45 | Bustransfer to Aachen |
| Algorithms Chair: F. Hoßfeld, NIC, Jülich | |
| 9:15 | Cray T3E and parallel molecular dynamics algorithms N. Attig, G. Sutmann, ZAM, Forschungszentrum Jülich |
| 10:15 | Fast numerical methods for molecular dynamics simulations M. Griebel, Universität Bonn |
| 11:15 | Coffee break |
| 11:45 | A new approach to conformational dynamics based on hybrid Monte Carlo Ch. Schütte, ZIB, Berlin |
| 12:45 | Lunch break |
| Granular Materials Chair: D. Stauffer, Universität zu Köln | |
| 14:15 | Simulations of granular materials H. Herrmann, Universität Stuttgart |
| 15:15 | MD-simulation and theory of electrically charged granular matter D. Wolf, Universität Duisburg |
| 16:15 | End of the Workshop Bustransfer to Aachen, Düren and Düsseldorf Airport |
Posters
Scientists were kindly invited to submit posters on MD research and development in the subject areas of the conference. The abstracts are included in the proceedings..
Proceedings
"Molecular Dynamics on Parallel Computers"
Workshop at Forschungszentrum Jülich, 8 - 10 February 1999
edited by Rüdiger Esser, Peter Grassberger, Johannes Grotendorst, Marius Lewerenz
World Scientific, February 2000, ISBN 981-02-4232-8
Link: http://www.worldscientific.com/worldscibooks/10.1142/4353
Last updated: 4.6.2014
