Supporting Car-Parrinello Molecular Dynamics with UNICORE

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 J¨ulich, 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.

• Type: Conference
• Year: 2001
• Where: ICCS
• Authors: Valentina Huber
• Keywords: Access Distributed Supercomputer, Applied Computing, ICCS 2001, UNICORE, UNICORE Grid Infrastructure