@article{BirkenheuerBlunkBreuersetal.2011, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andre and dos Santos Vieira, Ines and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Lang, Ulrich and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schmalz, Hans-G{\"u}nther and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {A Molecular Simulation Grid as new tool for Computational Chemistry, Biology and Material Science}, volume = {3}, journal = {Journal of Cheminformatics 2011}, number = {Suppl 1}, doi = {10.1186/1758-2946-3-S1-P14}, year = {2011}, language = {en} } @inproceedings{GesingKacsukKozlovszkyetal.2011, author = {Gesing, Sandra and Kacsuk, Peter and Kozlovszky, Miklos and Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andre and Fels, Gregor and Grunzke, Richard and Herres-Pawlis, Sonja and Kr{\"u}ger, Jens and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Steinke, Thomas and Szikszay Fabri, Anna and Warzecha, Klaus Dieter and Wewior, Martin and Kohlbacher, Oliver}, title = {A Science Gateway for Molecular Simulations}, booktitle = {EGI (European Grid Infrastructure) User Forum 2011, Book of Abstracts}, pages = {94 -- 95}, year = {2011}, language = {en} } @inproceedings{WendeCordesSteinke2012, author = {Wende, Florian and Cordes, Frank and Steinke, Thomas}, title = {On Improving the Performance of Multi-threaded CUDA Applications with Concurrent Kernel Execution by Kernel Reordering}, booktitle = {Application Accelerators in High Performance Computing (SAAHPC), 2012 Symposium on}, doi = {10.1109/SAAHPC.2012.12}, pages = {74 -- 83}, year = {2012}, language = {en} } @article{GesingHerresPawlisBirkenheueretal.2012, author = {Gesing, Sandra and Herres-Pawlis, Sonja and Birkenheuer, Georg and Brinkmann, Andr{\´e} and Grunzke, Richard and Kacsuk, Peter and Kohlbacher, Oliver and Kozlovszky, Miklos and Kr{\"u}ger, Jens and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Steinke, Thomas}, title = {A Science Gateway Getting Ready for Serving the International Molecular Simulation Community}, volume = {PoS(EGICF12-EMITC2)050}, journal = {Proceedings of Science}, year = {2012}, language = {en} } @article{BirkenheuerBlunkBreuersetal.2012, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and dos Santos Vieira, Ines and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Lang, Ulrich and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment}, volume = {4}, journal = {Journal of Cheminformatics}, number = {Suppl 1}, doi = {10.1186/1758-2946-4-S1-P21}, pages = {21}, year = {2012}, language = {en} } @article{GesingGrunzkeKruegeretal.2012, author = {Gesing, Sandra and Grunzke, Richard and Kr{\"u}ger, Jens and Birkenheuer, Georg and Wewior, Martin and Sch{\"a}fer, Patrick and Schuller, Bernd and Schuster, Johannes and Herres-Pawlis, Sonja and Breuers, Sebastian and Balasko, Akos and Kozlovszky, Miklos and Szikszay Fabri, Anna and Packschies, Lars and Kacsuk, Peter and Blunk, Dirk and Steinke, Thomas and Brinkmann, Andr{\´e} and Fels, Gregor and M{\"u}ller-Pfefferkorn, Ralph and J{\"a}kel, Ren{\´e} and Kohlbacher, Oliver}, title = {A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics}, journal = {Journal of Grid Computing}, year = {2012}, language = {en} } @inproceedings{GrunzkeBirkenheuerBlunketal.2012, author = {Grunzke, Richard and Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and Gesing, Sandra and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Kruse, Martin and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schuller, Bernd and Steinke, Thomas and Zink, Andreas}, title = {A Data Driven Science Gateway for Computational Workflows}, booktitle = {Proceedings of the UNICORE Summit}, address = {Dresden, Germany}, year = {2012}, language = {en} } @article{DresslerSteinke2012, author = {Dreßler, Sebastian and Steinke, Thomas}, title = {Energy consumption of CUDA kernels with varying thread topology}, journal = {Computer Science - Research and Development}, publisher = {Springer Berlin / Heidelberg}, doi = {10.1007/s00450-012-0230-4}, pages = {1 -- 9}, year = {2012}, language = {en} } @misc{DresslerSteinke2013, author = {Dreßler, Sebastian and Steinke, Thomas}, title = {Automated Analysis of Complex Data Objects}, journal = {28th International Supercomputing Conference, ISC 2013, Leipzig, Germany, June 16-20, 2013}, year = {2013}, language = {en} } @misc{NoackWendeZitzlsbergeretal.2016, author = {Noack, Matthias and Wende, Florian and Zitzlsberger, Georg and Klemm, Michael and Steinke, Thomas}, title = {KART - A Runtime Compilation Library for Improving HPC Application Performance}, issn = {1438-0064}, doi = {10.1007/978-3-319-67630-2_29}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-60730}, year = {2016}, abstract = {The effectiveness of ahead-of-time compiler optimization heavily depends on the amount of available information at compile time. Input-specific information that is only available at runtime cannot be used, although it often determines loop counts, branching predicates and paths, as well as memory-access patterns. It can also be crucial for generating efficient SIMD-vectorized code. This is especially relevant for the many-core architectures paving the way to exascale computing, which are more sensitive to code-optimization. We explore the design-space for using input-specific information at compile-time and present KART, a C++ library solution that allows developers to compile, link, and execute code (e.g., C, C++ , Fortran) at application runtime. Besides mere runtime compilation of performance-critical code, KART can be used to instantiate the same code multiple times using different inputs, compilers, and options. Other techniques like auto-tuning and code-generation can be integrated into a KART-enabled application instead of being scripted around it. We evaluate runtimes and compilation costs for different synthetic kernels, and show the effectiveness for two real-world applications, HEOM and a WSM6 proxy.}, language = {en} }