Publications

Richard Grunzke, Jens Krüger, René Jäkel, Wolfgang E. Nagel, Sonja Herres-Pawlis, and Alexander Hoffmann. Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. Journal of Grid Computing, (15)1:41--53, Mar 1, 2017. [PUMA: engineering md metadata] URL

Dariusz Król, Michał Orzechowski, Jacek Kitowski, Christoph Niethammer, Anthony Sulistio, and Amer Wafai. A Cloud-based Data Farming Platform for Molecular Dynamics Simulations. Utility and Cloud Computing (UCC), 579 - 584, IEEE, December 2014. [PUMA: Cloud Data HLRS MD SCOPE computing farming myown simulations]

Christoph Niethammer. Performance evaluation and optimization of the ls1-MarDyn Molecular Dynamics code on the Cray XE6. Proceedings of the Cray User Groop 2012, 2012. [PUMA: Cray MD hlrs optimization performance spmt]

D. Krol, M. Orzechowski, J. Kitowski, C. Niethammer, A. Sulisto, and A. Wafai. A Cloud-Based Data Farming Platform for Molecular Dynamics Simulations. Utility and Cloud Computing (UCC), 2014 IEEE/ACM 7th International Conference on, 579-584, December 2014. [PUMA: MD Scalarm cloud data-farming hlrs myown simulation spmt]

Christoph Niethammer, Stefan Becker, Martin Bernreuther, Martin Buchholz, Wolfgang Eckhardt, Alexander Heinecke, Stephan Werth, Hans-Joachim Bungartz, Colin W. Glass, Hans Hasse, Jadran Vrabec, and Martin Horsch. ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems. Journal of Chemical Theory and Computation, (10)10:4455-4464, 2014. [PUMA: MD hlrs myown parallel program programming simulation spmt] URL

Kamran Idrees, Christoph Niethammer, Aniello Esposito, and Colin W Glass. Performance Evaluation of Unified Parallel C for Molecular Dynamics. 7th International Conference on PGAS Programming Models, 237, 2013. [PUMA: MD PGAS UPC hlrs myown spmt]