PRACE
Published June 30, 2013 | Version v1
Working paper Open

Casino for large solid catalyst systems: Configuration numbers and population control

Creators

  • 1. IDRIS- CNRS, Orsay, France

Contributors

Other:

  • 1. Pascal Institut, University of Clermont, France

Description

The main goal of this project was to port the CASINO code to a Blue Gene/Q system (JUQUEEN) and use it as a test reaction benchmark of hydrogen dissociation on copper surfaces. Some bottelnecks have been identified and investigated in this project.

The main restriction to efficient use of super-computers is efficient use of the RAM, in particular for loading and handling configuration data.

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Additional details

Funding

PRACE-2IP – PRACE - Second Implementation Phase Project 283493
European Commission