TY - JOUR A1 - Krefting, Dagmar A1 - Bart, Julian A1 - Beronov, Kamen A1 - Dzhimova, Olga A1 - Falkner, Jürgen A1 - Hartung, Michael A1 - Hoheisel, Andreas A1 - Knoch, Tobias A1 - Lingner, Thomas A1 - Mohammed, Yassene A1 - Peter, Kathrin A1 - Rahm, Erhard A1 - Sax, Ulrich A1 - Sommerfeld, Dietmar A1 - Steinke, Thomas A1 - Tolxdorff, Thomas A1 - Vossberg, Michael A1 - Viezens, Fred A1 - Weisbecker, Anette T1 - MediGRID: Towards A User Friendly Secured Grid Infrastructure JF - Future Generation Computer Systems (FGCS) Y1 - 2009 U6 - https://doi.org/10.1016/j.future.2008.05.005 VL - 25 IS - 3 SP - 281 EP - 289 ER - TY - GEN A1 - Baumann, Wolfgang A1 - Busch, Hubert A1 - Gottschewski, Jürgen A1 - Steinke, Thomas A1 - Stüben, Hinnerk T1 - Berliner Landeshöchstleistungsrechner Parallelrechner Cray T3D/T3E: Betrieb, Nutzung, Projekte, Perspektiven für den Ausbau N2 - Seit fast drei Jahren betreibt das Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) Parallelrechner der höchsten Leistungsklasse im normalen Rechenzentrumsbetrieb. Bereits im Mai 1995 hat das ZIB über seine Erfahrungen mit dem damals leistungsstärksten Parallelrechner Deutschlands berichtet. Das Gesamtkonzept des ZIB sieht weiterhin einen Höchstleistungsrechner als unabdingbaren Bestandteil des High Performance Scientific Computing (HPSC) im ZIB vor. Der vorliegende Bericht beschreibt die aktuelle Konfiguration, Betriebserfahrungen und die Rechnernutzung sowie typische Rechenleistungen, die für einzelne Anwendungsprogramme erzielt wurden. Beschreibungen der Forschungsgebiete mit den Forschungsgruppen, die den Rechner nutzen und die Anforderungen an den Rechnerausbau, die sich aus deren Arbeiten herleiten, beschließen den Bericht. T3 - ZIB-Report - TR-97-08 Y1 - 1997 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-5504 ER - TY - GEN A1 - May, Patrick A1 - Steinke, Thomas T1 - THESEUS - Protein Structure Prediction at ZIB N2 - THESEUS, the ZIB threading environment, is a parallel implementation of a protein threading based on a multi-queued branch-and-bound optimal search algorithm to find the best sequence-to-structure alignment through a library of template structures. THESEUS uses a template core model based on secondary structure definition and a scoring function based on knowledge-based potentials reflecting pairwise interactions and the chemical environment, as well as pseudo energies for homology detection, loop alignment, and secondary structure matching. The threading core is implemented in C++ as a SPMD parallization architecture using MPI for communication. The environment is designed for generic testing of different scoring functions, e.g. different secondary structure prediction terms, different scoring matrices and information derived from multiple sequence alignments. A validaton of the structure prediction results has been done on the basis of standard threading benchmark sets. THESEUS successfully participated in the 6th Critical Assessment of Techniques for Protein Structure Prediction (CASP) 2004. T3 - ZIB-Report - 06-24 KW - Protein Structure Prediction KW - Bioinformatics Y1 - 2006 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-9184 ER - TY - GEN A1 - Stalling, Detlev A1 - Steinke, Thomas T1 - Visualization of Vector Fields in Quantum Chemistry N2 - \small Many interesting phenomena in molecular systems like interactions between macro-molecules, protein-substrate docking, or channeling processes in membranes are gouverned to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force fields is important for verifying numerical simulations. Moreover, by inspecting the forces visually we can gain deeper insight into the molecular processes. Up to now the visualization of vector fields is quite unusual in computational chemistry. In fact many commercial software packages do not support this topic at all. The reason is not that vector fields are considered unimportant, but mainly because of the lack of adequate visualization methods. In this paper we survey a number of methods for vector field visualization, ranging from well-known concepts like arrow or streamline plots to more advanced techniques like line integral convolution, and show how these can be applied to computational chemistry. A combination of the most meaningful methods in an interactive 3D visualization environment can provide a powerful tool box for analysing simulations in molecular dynamics. T3 - ZIB-Report - SC-96-01 Y1 - 1996 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-2124 ER - TY - CHAP A1 - Gesing, Sandra A1 - Kacsuk, Peter A1 - Kozlovszky, Miklos A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, Andre A1 - Fels, Gregor A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Krüger, Jens A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Steinke, Thomas A1 - Szikszay Fabri, Anna A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin A1 - Kohlbacher, Oliver T1 - A Science Gateway for Molecular Simulations T2 - EGI (European Grid Infrastructure) User Forum 2011, Book of Abstracts Y1 - 2011 SP - 94 EP - 95 ER - TY - CHAP A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Balasko, Akos A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - Fels, Gregor A1 - Herres-Pawlis, Sonja A1 - Kacsuk, Peter A1 - Kozlovszky, Miklos A1 - Krüger, Jens A1 - Packschies, Lars A1 - Schäfer, Patrick A1 - Schuller, Bernd A1 - Schuster, Johannes A1 - Steinke, Thomas A1 - Szikszay Fabri, Anna A1 - Wewior, Martin A1 - Müller-Pfefferkorn, Ralph A1 - Kohlbacher, Oliver T1 - Granular Security for a Science Gateway in Structural Bioinformatics T2 - Proc. IWSG-Life 2011 Y1 - 2011 ER - TY - CHAP A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, Andre A1 - Fels, Gregor A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Krüger, Jens A1 - Lang, Ulrich A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schuster, Johannes A1 - Steinke, Thomas A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin T1 - MoSGrid: Progress of Workflow driven Chemical Simulations T2 - Proc. of Grid Workflow Workshop 2011, Cologne, Germany Y1 - 2011 UR - http://CEUR-WS.org/Vol-826/paper02.pdf VL - 826 PB - CEUR Workshop Proceedings ER - TY - GEN A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - d. Santos Vieira, I. A1 - Fels, Gregor A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Kruber, Nico A1 - Krüger, Jens A1 - Lang, U. A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schmalz, Hans-Günther A1 - Steinke, Thomas A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin T1 - MoSGrid – A Molecular Simulation Grid as a new tool in Computational Chemistry, Biology and Material Science T2 - 6. German Conference on Chemoinformatics Y1 - 2010 N1 - Free software session and poster ER - TY - CHAP A1 - Krüger, Jens A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - Fels, Gregor A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Kruber, Nico A1 - Lang, U. A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schmalz, Hans-Günther A1 - Steinke, Thomas A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin T1 - Molecular Simulation Grid T2 - 6. German Conference on Chemoinformatics Y1 - 2010 PB - Gesellschaft Deutscher Chemiker (GDCh) ER - TY - JOUR A1 - May, Patrick A1 - Kreuchwig, A. A1 - Steinke, Thomas A1 - Koch, Ina T1 - PTGL: a database for secondary structure-based protein topologies JF - Nucleic Acids Res. Y1 - 2010 VL - 38 SP - D326 EP - 330 ER - TY - JOUR A1 - Dreßler, Sebastian A1 - Steinke, Thomas T1 - Energy consumption of CUDA kernels with varying thread topology JF - Computer Science - Research and Development Y1 - 2012 UR - http://dx.doi.org/10.1007/s00450-012-0230-4 U6 - https://doi.org/10.1007/s00450-012-0230-4 SP - 1 EP - 9 PB - Springer Berlin / Heidelberg ER - TY - CHAP A1 - Gesing, Sandra A1 - Herres-Pawlis, Sonja A1 - Birkenheuer, Georg A1 - Brinkmann, Andre A1 - Grunzke, Richard A1 - Kacsuk, Peter A1 - Kohlbacher, Oliver A1 - Kozlovszky, Miklos A1 - Krüger, Jens A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Steinke, Thomas T1 - The MoSGrid Community – From National to International Scale T2 - EGI Community Forum 2012 Y1 - 2012 ER - TY - JOUR A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, Andre A1 - dos Santos Vieira, Ines A1 - Fels, Gregor A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Krüger, Jens A1 - Lang, Ulrich A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schmalz, Hans-Günther A1 - Steinke, Thomas A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin T1 - A Molecular Simulation Grid as new tool for Computational Chemistry, Biology and Material Science JF - Journal of Cheminformatics 2011 Y1 - 2011 UR - http://www.jcheminf.com/content/3/S1/P14 U6 - https://doi.org/10.1186/1758-2946-3-S1-P14 VL - 3 IS - Suppl 1 ER - TY - JOUR A1 - Dickmann, Frank A1 - Falkner, Jürgen A1 - Gunia, Wilfried A1 - Hampe, Jochen A1 - Hausmann, Michael A1 - Herrmann, Alexander A1 - Kepper, Nick A1 - Knoch, Tobias A1 - Lauterbach, Svenja A1 - Lippert, Jörg A1 - Peter, Kathrin A1 - Schmitt, Eberhard A1 - Schwardmann, Ulrich A1 - Solodenko, Juri A1 - Sommerfeld, Dietmar A1 - Steinke, Thomas A1 - Weisbecker, Anette A1 - Sax, Ulrich T1 - Solutions for biomedical grid computing – Case studies from the D-Grid project Services@MediGRID JF - Journal of Computational Science Y1 - 2011 UR - http://www.sciencedirect.com/science/article/pii/S1877750311000603 U6 - https://doi.org/10.1016/j.jocs.2011.06.006 VL - - IS - 0 ER - TY - CHAP A1 - Steinke, Thomas A1 - Peter, Kathrin A1 - Borchert, Sebastian T1 - Efficiency Considerations of Cauchy Reed-Solomon Implementations on Accelerator and Multi-Core Platforms T2 - Symposium on Application Accelerators in High Performance Computing (SAAHPC) Y1 - 2010 UR - http://saahpc.ncsa.illinois.edu/10/papers/paper_12.pdf CY - Knoxville, USA ER - TY - CHAP A1 - Dickmann, Frank A1 - Kaspar, Mathias A1 - Löhnhardt, Benjamin A1 - Kepper, Nick A1 - Viezens, Fred A1 - Hertel, Frank A1 - Lesnussa, Michael A1 - Mohammed, Yassene A1 - Thiel, Andreas A1 - Steinke, Thomas A1 - Bernarding, Johannes A1 - Krefting, Dagmar A1 - Knoch, Tobias A1 - Sax, Ulrich T1 - Visualization in Health Grid Environments: A Novel Service and Business Approach T2 - GECON Y1 - 2009 U6 - https://doi.org/10.1007/978-3-642-03864-8_12 VL - 5745 SP - 150 EP - 159 PB - Springer ER - TY - JOUR A1 - Bauer, Raphael A1 - Rother, Kristian A1 - Moor, Peter A1 - Reinert, Knut A1 - Steinke, Thomas A1 - Bujnicki, Janusz A1 - Preissner, Robert T1 - Fast Structural Alignment of Biomolecules Using a Hash Table, N-Grams and String Descriptors JF - Algorithms Y1 - 2009 U6 - https://doi.org/10.3390/a2020692 VL - 2 IS - 2 SP - 692 EP - 709 ER - TY - JOUR A1 - Gesing, Sandra A1 - Herres-Pawlis, Sonja A1 - Birkenheuer, Georg A1 - Brinkmann, André A1 - Grunzke, Richard A1 - Kacsuk, Peter A1 - Kohlbacher, Oliver A1 - Kozlovszky, Miklos A1 - Krüger, Jens A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Steinke, Thomas T1 - A Science Gateway Getting Ready for Serving the International Molecular Simulation Community JF - Proceedings of Science Y1 - 2012 UR - http://pos.sissa.it/archive/conferences/162/050/EGICF12-EMITC2_050.pdf VL - PoS(EGICF12-EMITC2)050 ER - TY - JOUR A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - dos Santos Vieira, Ines A1 - Fels, Gregor A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Krüger, Jens A1 - Lang, Ulrich A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Steinke, Thomas A1 - Warzecha, Klaus Dieter A1 - Wewior, Martin T1 - MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment JF - Journal of Cheminformatics Y1 - 2012 UR - http://www.jcheminf.com/content/4/S1/P21 U6 - https://doi.org/10.1186/1758-2946-4-S1-P21 VL - 4 IS - Suppl 1 SP - 21 ER - TY - JOUR A1 - Gesing, Sandra A1 - Grunzke, Richard A1 - Krüger, Jens A1 - Birkenheuer, Georg A1 - Wewior, Martin A1 - Schäfer, Patrick A1 - Schuller, Bernd A1 - Schuster, Johannes A1 - Herres-Pawlis, Sonja A1 - Breuers, Sebastian A1 - Balasko, Akos A1 - Kozlovszky, Miklos A1 - Szikszay Fabri, Anna A1 - Packschies, Lars A1 - Kacsuk, Peter A1 - Blunk, Dirk A1 - Steinke, Thomas A1 - Brinkmann, André A1 - Fels, Gregor A1 - Müller-Pfefferkorn, Ralph A1 - Jäkel, René A1 - Kohlbacher, Oliver T1 - A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics JF - Journal of Grid Computing Y1 - 2012 ER - TY - CHAP A1 - Grunzke, Richard A1 - Birkenheuer, Georg A1 - Blunk, Dirk A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - Gesing, Sandra A1 - Herres-Pawlis, Sonja A1 - Kohlbacher, Oliver A1 - Krüger, Jens A1 - Kruse, Martin A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schuller, Bernd A1 - Steinke, Thomas A1 - Zink, Andreas T1 - A Data Driven Science Gateway for Computational Workflows T2 - Proceedings of the UNICORE Summit Y1 - 2012 CY - Dresden, Germany ER - TY - GEN A1 - Dreßler, Sebastian A1 - Steinke, Thomas T1 - Automated Analysis of Complex Data Objects T2 - 28th International Supercomputing Conference, ISC 2013, Leipzig, Germany, June 16-20, 2013 Y1 - 2013 N1 - Posterbeitrag ER - TY - GEN A1 - Benkrid, Khaled A1 - El-Araby, Esam A1 - Huang, Miaoqing A1 - Sano, Kentaro A1 - Steinke, Thomas T1 - High-Performance Reconfigurable Computing - editorial for Special Issue of the International Journal of Reconfigurable Computing T2 - International Journal of Reconfigurable Computing Y1 - 2012 U6 - https://doi.org/10.1155/2012/104963 VL - 2012 SP - 1 EP - 2 ER - TY - JOUR A1 - Krüger, Jens A1 - Grunzke, Richard A1 - Gesing, Sandra A1 - Breuers, Sebastian A1 - Brinkmann, André A1 - de la Garza, Luis A1 - Kohlbacher, Oliver A1 - Kruse, Martin A1 - Nagel, Wolfgang A1 - Packschies, Lars A1 - Müller-Pfefferkorn, Ralph A1 - Schäfer, Patrick A1 - Schärfe, Charlotta A1 - Steinke, Thomas A1 - Schlemmer, Tobias A1 - Warzecha, Klaus Dieter A1 - Zink, Andreas A1 - Herres-Pawlis, Sonja T1 - The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations JF - Journal of Chemical Theory and Computation Y1 - 2014 U6 - https://doi.org/10.1021/ct500159h VL - 10 IS - 6 SP - 2232 EP - 2245 ER - TY - CHAP A1 - Dreßler, Sebastian A1 - Steinke, Thomas T1 - An Automated Approach for Estimating the Memory Footprint of Non-linear Data Objects T2 - Euro-Par 2013: Parallel Processing Workshops Y1 - 2014 U6 - https://doi.org/10.1007/978-3-642-54420-0_25 VL - 8374 SP - 249 EP - 258 ER - TY - CHAP A1 - Weinhold, Carsten A1 - Lackorzynski, Adam A1 - Bierbaum, Jan A1 - Küttler, Martin A1 - Planeta, Maksym A1 - Härtig, Hermann A1 - Shiloh, Amnon A1 - Levy, Ely A1 - Ben-Nun, Tal A1 - Barak, Amnon A1 - Steinke, Thomas A1 - Schütt, Thorsten A1 - Fajerski, Jan A1 - Reinefeld, Alexander A1 - Lieber, Matthias A1 - Nagel, Wolfgang T1 - FFMK: A Fast and Fault-tolerant Microkernel-based System for Exascale Computing T2 - SPPEXA Symposium 2016 Y1 - 2016 U6 - https://doi.org/10.1007/978-3-319-40528-5_18 ER - TY - CHAP A1 - Fajerski, J. A1 - Noack, Matthias A1 - Reinefeld, Alexander A1 - Schintke, Florian A1 - Schütt, Thorsten A1 - Steinke, Thomas T1 - Fast In-Memory Checkpointing with POSIX API for Legacy Exascale-Applications T2 - SPPEXA Symposium 2016 Y1 - 2016 U6 - https://doi.org/10.1007/978-3-319-40528-5_19 ER - TY - JOUR A1 - Heinze, Rieke A1 - Dipankar, Anurag A1 - Henken, Cintia Carbajal A1 - Moseley, Christopher A1 - Sourdeval, Odran A1 - Trömel, Silke A1 - Xie, Xinxin A1 - Adamidis, Panos A1 - Ament, Felix A1 - Baars, Holger A1 - Barthlott, Christian A1 - Behrendt, Andreas A1 - Blahak, Ulrich A1 - Bley, Sebastian A1 - Brdar, Slavko A1 - Brueck, Matthias A1 - Crewell, Susanne A1 - Deneke, Hartwig A1 - Di Girolamo, Paolo A1 - Evaristo, Raquel A1 - Fischer, Jürgen A1 - Frank, Christopher A1 - Friederichs, Petra A1 - Göcke, Tobias A1 - Gorges, Ksenia A1 - Hande, Luke A1 - Hanke, Moritz A1 - Hansen, Akio A1 - Hege, Hans-Christian A1 - Hose, Corinna A1 - Jahns, Thomas A1 - Kalthoff, Norbert A1 - Klocke, Daniel A1 - Kneifel, Stefan A1 - Knippertz, Peter A1 - Kuhn, Alexander A1 - van Laar, Thriza A1 - Macke, Andreas A1 - Maurer, Vera A1 - Mayer, Bernhard A1 - Meyer, Catrin I. A1 - Muppa, Shravan K. A1 - Neggers, Roeland A. J. A1 - Orlandi, Emiliano A1 - Pantillon, Florian A1 - Pospichal, Bernhard A1 - Röber, Niklas A1 - Scheck, Leonhard A1 - Seifert, Axel A1 - Seifert, Patric A1 - Senf, Fabian A1 - Siligam, Pavan A1 - Simmer, Clemens A1 - Steinke, Sandra A1 - Stevens, Bjorn A1 - Wapler, Kathrin A1 - Weniger, Michael A1 - Wulfmeyer, Volker A1 - Zängl, Günther A1 - Zhang, Dan A1 - Quaas, Johannes T1 - Large-eddy simulations over Germany using ICON: a comprehensive evaluation JF - Quarterly Journal of the Royal Meteorological Society N2 - Large-eddy simulations (LES) with the new ICOsahedral Non-hydrostatic atmosphere model (ICON) covering Germany are evaluated for four days in spring 2013 using observational data from various sources. Reference simulations with the established Consortium for Small-scale Modelling (COSMO) numerical weather prediction model and further standard LES codes are performed and used as a reference. This comprehensive evaluation approach covers multiple parameters and scales, focusing on boundary-layer variables, clouds and precipitation. The evaluation points to the need to work on parametrizations influencing the surface energy balance, and possibly on ice cloud microphysics. The central purpose for the development and application of ICON in the LES configuration is the use of simulation results to improve the understanding of moist processes, as well as their parametrization in climate models. The evaluation thus aims at building confidence in the model's ability to simulate small- to mesoscale variability in turbulence, clouds and precipitation. The results are encouraging: the high-resolution model matches the observed variability much better at small- to mesoscales than the coarser resolved reference model. In its highest grid resolution, the simulated turbulence profiles are realistic and column water vapour matches the observed temporal variability at short time-scales. Despite being somewhat too large and too frequent, small cumulus clouds are well represented in comparison with satellite data, as is the shape of the cloud size spectrum. Variability of cloud water matches the satellite observations much better in ICON than in the reference model. In this sense, it is concluded that the model is fit for the purpose of using its output for parametrization development, despite the potential to improve further some important aspects of processes that are also parametrized in the high-resolution model. Y1 - 2017 U6 - https://doi.org/10.1002/qj.2947 VL - 143 IS - 702 SP - 69 EP - 100 ER - TY - CHAP A1 - May, Patrick A1 - Kallies, B. A1 - Steinke, Thomas T1 - THESEUS – a parallel threading core for highthroughput protein structure prediction T2 - Proceedings of the 7th Congress of the World Association of Theoretically Orientes Chemists (WARTOC) Y1 - 2005 ER - TY - CHAP A1 - May, Patrick A1 - Krause, F. A1 - Ehrlich, C. A1 - Maaskola, J. A1 - Steinke, Thomas T1 - ZIB threading pipeline - A webservice-based, distributed structure prediction workflow. T2 - Proceedings of the German Conference on Bioinformatics (GCB) Y1 - 2005 SP - 125 EP - 126 ER - TY - CHAP A1 - Michalsky, E. A1 - Goede, A. A1 - Preissner, Robert A1 - May, Patrick A1 - Steinke, Thomas T1 - A distributed pipeline for structure prediction T2 - CASP6 Abstract Book, Sixth Meeting on the Critical Assessment of Techniques for Protein Structure Prediction, Gaeta, Italy Y1 - 2004 SP - 112 EP - 114 ER - TY - CHAP A1 - Rother, Kristian A1 - Müller, Heiko A1 - Trißl, Silke A1 - Koch, Ina A1 - Steinke, Thomas A1 - Preissner, Robert A1 - Frömmel, Cornelius A1 - Leser, Ulf ED - Rahm, Erhard T1 - Columba: Multidimensional Data Integration of Protein Annotations T2 - Data Integration in the Life Sciences, First International Workshop, DILS 2004, Leipzig, Germany, March 25-26 Y1 - 2004 U6 - https://doi.org/10.1007/978-3-540-24745-6_11 VL - 2994 SP - 156 EP - 171 PB - Springer Berlin / Heidelberg ER - TY - CHAP A1 - May, Patrick A1 - Steinke, Thomas A1 - Meyer, Michael T1 - THESEUS: A Parallel Threading Core T2 - Procs. 12th Internat. Conf. on Intelligent Systems for Mol. Bio. (ISMB) and 3rd European Conf. on Comp. Bio. (ECCB), Glasgow Y1 - 2004 SP - 199 ER - TY - CHAP A1 - May, Patrick A1 - Ehrlich, Hans-Christian A1 - Steinke, Thomas ED - Lehner, Wolfgang ED - Meyer, Norbert ED - Streit, Achim ED - Stewart, Craig T1 - ZIB Structure Prediction Pipeline: Composing a Complex Biological Workflow Through Web Services T2 - Euro-Par 2006 Workshops Y1 - 2006 UR - http://dx.doi.org/10.1007/11823285_121 VL - 4375 SP - 1148 EP - 1158 PB - Springer ER - TY - JOUR A1 - Trißl, Silke A1 - Rother, Kristian A1 - Müller, Heiko A1 - Steinke, Thomas A1 - Koch, Ina A1 - Preissner, Robert A1 - Frömmel, Cornelius A1 - Leser, Ulf T1 - Columba: an integrated database of proteins, structures, and annotations JF - BMC Bioinformatics Y1 - 2005 U6 - https://doi.org/10.1186/1471-2105-6-81 VL - 6 SP - 81 EP - 92 ER - TY - JOUR A1 - Kolbeck, Björn A1 - May, Patrick A1 - Schmidt-Goenner, T. A1 - Steinke, Thomas A1 - Knapp, E. T1 - Connectivity independent protein-structure alignment: a hierarchical approach JF - BMC Bioinformatics Y1 - 2006 VL - 7 SP - 510 ER - TY - CHAP A1 - Kottha, Samatha A1 - Peter, Kathrin A1 - Steinke, Thomas A1 - Bart, Julian A1 - Falkner, Jürgen A1 - Weisbecker, Anette A1 - Viezens, Fred A1 - Mohammed, Yassene A1 - Sax, Ulrich A1 - Hoheisel, Andreas A1 - Ernst, Thilo A1 - Sommerfeld, Dietmar A1 - Krefting, Dagmar A1 - Vossberg, Michael T1 - Medical Image Processing in MediGRID T2 - German E-Science Conference Y1 - 2007 UR - http://edoc.mpg.de/316613 PB - Max Planck Digital Library CY - Baden-Baden ER - TY - CHAP A1 - Stahlberg, Eric A1 - Babst, Michael A1 - Popig, Daryl A1 - Steinke, Thomas T1 - Molecular Dynamics with FPGAs: A Portable API Molecular Simulations with Hardware Accelerators: A Portable Interface Definition for FPGA Supported Acceleration T2 - International Supercomputing Conference 2007 (ISC 2007) Y1 - 2007 CY - Dresden ER - TY - CHAP A1 - Stahlberg, Eric A1 - Popig, Daryl A1 - Ryle, Debie A1 - Babst, Michael A1 - Anderson, Mohammed A1 - Steinke, Thomas T1 - Molecular Simulations with Hardware Accelerators T2 - Reconfigurable Systems Summer Institute 2007 (RSSI 2007) Y1 - 2007 CY - National Center for Supercomputing Applications, Urbana/Illinois ER - TY - CHAP A1 - Rother, Kristian A1 - Trissl, S. A1 - Müller, H. A1 - May, Patrick A1 - Heek, R. A1 - Preissner, Robert A1 - Steinke, Thomas A1 - Koch, Ina A1 - Leser, Ulf A1 - Frömmel, Cornelius ED - Christophe, C. ED - Lenhof, H.-P. ED - Sagot, M.-F. T1 - Columba - A Database of Annotations of Protein Structure T2 - ECCB - Proceedings of the European Conference on Computational Biology in conjunction with the French National Conference on Bioinformatics Y1 - 2003 SP - 109 EP - 110 ER - TY - CHAP A1 - Steinke, Thomas A1 - Reinefeld, Alexander T1 - Experiences with High-Level Programming of FPGAs on Cray XD1 T2 - CUG Proceedings Y1 - 2006 ER - TY - CHAP A1 - May, Patrick A1 - Klau, Gunnar A1 - Bauer, Markus A1 - Steinke, Thomas ED - Dubitzky, W. T1 - Accelerated microRNA-Precursor Detection Using the Smith-Waterman Algorithm on FPGAs T2 - GCCB Y1 - 2007 VL - 4360 SP - 19 EP - 32 PB - Springer ER - TY - JOUR A1 - Meyer, Michael A1 - Steinke, Thomas A1 - Sühnel, Jürgen T1 - Density functional study of isoguanine tetrad and pentad sandwich complexes with alkali metal ions JF - Journal of Molecular Modeling Y1 - 2007 UR - http://dx.doi.org/10.1007/s00894-006-0148-5 VL - 13 IS - 2 SP - 335 EP - 345 PB - Springer Berlin / Heidelberg ER - TY - CHAP A1 - Schmidtke, Robert A1 - Laubender, Guido A1 - Steinke, Thomas T1 - Big Data Analytics on Cray XC Series DataWarp using Hadoop, Spark and Flink T2 - CUG Proceedings Y1 - 2016 ER - TY - JOUR A1 - Cordes, Frank A1 - Preissner, Robert A1 - Steinke, Thomas T1 - How Does a Protein Work? JF - BioTOPics J. of Biotechnology Berlin-Brandenburg Y1 - 2003 VL - 18 IS - 2 SP - 4 EP - 5 ER - TY - JOUR A1 - Ziegler, Alexander A1 - Ogurreck, Malte A1 - Steinke, Thomas A1 - Beckmann, Felix A1 - Prohaska, Steffen A1 - Ziegler, Andreas T1 - Opportunities and challenges for digital morphology JF - Biology Direct Y1 - 2010 U6 - https://doi.org/10.1186/1745-6150-5-45 VL - 5 IS - 1 SP - 45 ER - TY - JOUR A1 - Grunzke, Richard A1 - Breuers, Sebastian A1 - Gesing, Sandra A1 - Herres-Pawlis, Sonja A1 - Kruse, Martin A1 - Blunk, Dirk A1 - de la Garza, Luis A1 - Packschies, Lars A1 - Schäfer, Patrick A1 - Schärfe, Charlotta A1 - Schlemmer, Tobias A1 - Steinke, Thomas A1 - Schuller, Bernd A1 - Müller-Pfefferkorn, Ralph A1 - Jäkel, René A1 - Nagel, Wolfgang A1 - Atkinson, Malcolm A1 - Krüger, Jens T1 - Standards-based metadata management for molecular simulations JF - Concurrency and Computation: Practice and Experience Y1 - 2013 U6 - https://doi.org/10.1002/cpe.3116 ER - TY - CHAP A1 - Baumann, Wolfgang A1 - Laubender, Guido A1 - Läuter, Matthias A1 - Reinefeld, Alexander A1 - Schimmel, Christian A1 - Steinke, Thomas A1 - Tuma, Christian A1 - Wollny, Stefan ED - Vetter, Jeffrey S. T1 - HLRN-III at Zuse Institute Berlin T2 - Contemporary High Performance Computing: From Petascale toward Exascale, Volume Two Y1 - 2015 UR - http://www.crcpress.com/product/isbn/9781498700627 SN - 9781498700627 SP - 81 EP - 114 PB - Chapman and Hall/CRC ER - TY - CHAP A1 - Noack, Matthias A1 - Focht, Erich A1 - Steinke, Thomas T1 - Heterogeneous Active Messages for Offloading on the NEC SX-Aurora TSUBASA T2 - 2019 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), Heterogeneity in Computing Workshop (HCW 2019) N2 - The NEC SX-Aurora TSUBASA is a new generation of vector processing architectures that combines a standard Intel Xeon host with the newly developed NEC Vector Engine co-processor cards. One way to use these co-processors is offloading suitable parts of the program from the host to the Vector Engines. Currently, the only vendor-provided offloading solutions are the low-level Vector Engine Offloading (VEO) library, and a builtin reverse-offloading mechanism named VHcall. In this work, we extend the portable Heterogeneous Active Messages (HAM) based HAM-Offload framework with support for the NEC SX-Aurora TSUBASA. Therefore, we design, implement, and evaluate two messaging protocols aimed at minimising offloading cost. This sheds some light on how to achieve fast communication between host CPU and the Vector Engines of the NEC SX-Aurora TSUBASA. Compared with VEO, the DMA-based protocol reduces offloading overhead by a factor of 13×. The resulting framework enables users to write portable offload applications with low overhead, that do neither require a language extension like OpenMP, nor a special language like OpenCL. Existing HAM-Offload applications are now ready to run on the NEC SX-Aurora TSUBASA. Y1 - 2019 ER - TY - CHAP A1 - Christgau, Steffen A1 - Steinke, Thomas T1 - Porting a Legacy CUDA Stencil Code to oneAPI T2 - 2020 IEEE International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2020, New Orleans, LA, USA, May 18-22, 2020 N2 - Recently, Intel released the oneAPI programming environment. With Data Parallel C++ (DPC++), oneAPI enables codes to target multiple hardware architectures like multi-core CPUs, GPUs, and even FPGAs or other hardware using a single source. For legacy codes that were written for Nvidia GPUs, a compatibility tool is provided which facilitates the transition to the SYCL-based DPC++ programming language. This paper presents early experiences when using both the compatibility tool and oneAPI as well the employed extension to the SYCL programming standard for the tsunami simulation code easyWave. A performance study compares the original code running on Xeon processors using OpenMP as well as CUDA with the performance of the DPC++ counter part on multicore CPUs as well as integrated GPUs. Y1 - 2020 SN - 978-1-7281-7445-7 U6 - https://doi.org/10.1109/IPDPSW50202.2020.00070 SP - 359 EP - 367 PB - IEEE CY - New Orleans ER - TY - CHAP A1 - Christgau, Steffen A1 - Steinke, Thomas T1 - Leveraging a Heterogeneous Memory System for a Legacy Fortran Code: The Interplay of Storage Class Memory, DRAM and OS T2 - 2020 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC) N2 - Large capacity Storage Class Memory (SCM) opens new possibilities for workloads requiring a large memory footprint. We examine optimization strategies for a legacy Fortran application on systems with an heterogeneous memory configuration comprising SCM and DRAM. We present a performance study for the multigrid solver component of the large-eddy simulation framework PALM for different memory configurations with large capacity SCM. An important optimization approach is the explicit assignment of storage locations depending on the data access characteristic to take advantage of the heterogeneous memory configuration. We are able to demonstrate that an explicit control over memory locations provides better performance compared to transparent hardware settings. As on aforementioned systems the page management by the OS appears as critical performance factor, we study the impact of different huge page settings. Y1 - 2020 SN - 978-0-7381-1067-7 U6 - https://doi.org/10.1109/MCHPC51950.2020.00008 SP - 17 EP - 24 PB - IEEE ER - TY - CHAP A1 - Noack, Matthias A1 - Reinefeld, Alexander A1 - Kramer, Tobias A1 - Steinke, Thomas T1 - DM-HEOM: A Portable and Scalable Solver-Framework for the Hierarchical Equations of Motion T2 - 2018 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), 19th IEEE Int. Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC 2018) N2 - Computing the Hierarchical Equations of Motion (HEOM) is by itself a challenging problem, and so is writing portable production code that runs efficiently on a variety of architectures while scaling from PCs to supercomputers. We combined both challenges to push the boundaries of simulating quantum systems, and to evaluate and improve methodologies for scientific software engineering. Our contributions are threefold: We present the first distributed memory implementation of the HEOM method (DM-HEOM), we describe an interdisciplinary development workflow, and we provide guidelines and experiences for designing distributed, performance-portable HPC applications with MPI-3, OpenCL and other state-of-the-art programming models. We evaluated the resulting code on multi- and many-core CPUs as well as GPUs, and demonstrate scalability on a Cray XC40 supercomputer for the PS I molecular light harvesting complex. Y1 - 2018 SN - 978-1-5386-5555-9 U6 - https://doi.org/10.1109/IPDPSW.2018.00149 N1 - Best Paper Award SP - 947 EP - 956 ER - TY - CHAP A1 - Baumann, Tobias A1 - Noack, Matthias A1 - Steinke, Thomas T1 - Performance Evaluation and Improvements of the PoCL Open-Source OpenCL Implementation on Intel CPUs T2 - IWOCL'21: International Workshop on OpenCL N2 - The Portable Computing Language (PoCL) is a vendor independent open-source OpenCL implementation that aims to support a variety of compute devices in a single platform. Evaluating PoCL versus the Intel OpenCL implementation reveals significant performance drawbacks of PoCL on Intel CPUs – which run 92 % of the TOP500 list. Using a selection of benchmarks, we identify and analyse performance issues in PoCL with a focus on scheduling and vectorisation. We propose a new CPU device-driver based on Intel Threading Building Blocks (TBB), and evaluate LLVM with respect to automatic compiler vectorisation across work-items in PoCL. Using the TBB driver, it is possible to narrow the gap to Intel OpenCL and even outperform it by a factor of up to 1.3× in our proxy application benchmark with a manual vectorisation strategy. Y1 - 2021 U6 - https://doi.org/10.1145/3456669.3456698 ER - TY - JOUR A1 - Alhaddad, Samer A1 - Förstner, Jens A1 - Groth, Stefan A1 - Grünewald, Daniel A1 - Grynko, Yevgen A1 - Hannig, Frank A1 - Kenter, Tobias A1 - Pfreundt, F.J. A1 - Plessl, Christian A1 - Schotte, Merlind A1 - Steinke, Thomas A1 - Teich, J. A1 - Weiser, Martin A1 - Wende, Florian T1 - The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids JF - Concurrency and Computation: Practice and Experience N2 - Solving PDEs on unstructured grids is a cornerstone of engineering and scientific computing. Heterogeneous parallel platforms, including CPUs, GPUs, and FPGAs, enable energy-efficient and computationally demanding simulations. In this article, we introduce the HPM C++-embedded DSL that bridges the abstraction gap between the mathematical formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different programming models on the other hand. Thus, the HPM DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HPM DSL, and demonstrate its usage with three examples. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters, is presented. A code generator and a matching back end allow the acceleration of HPM code with GPUs. Finally, the achievable performance and scalability are demonstrated for different example problems. Y1 - 2022 U6 - https://doi.org/10.1002/cpe.6616 VL - 34 IS - 14 ER - TY - GEN A1 - Noack, Matthias A1 - Wende, Florian A1 - Zitzlsberger, Georg A1 - Klemm, Michael A1 - Steinke, Thomas T1 - KART – A Runtime Compilation Library for Improving HPC Application Performance N2 - 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. T3 - ZIB-Report - 16-48 Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-60730 SN - 1438-0064 ER - TY - CHAP A1 - Noack, Matthias A1 - Wende, Florian A1 - Steinke, Thomas A1 - Cordes, Frank T1 - A Unified Programming Model for Intra- and Inter-Node Offloading on Xeon Phi Clusters T2 - SC '14: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis. SC14, November 16-21, 2014, New Orleans, Louisiana, USA N2 - Standard offload programming models for the Xeon Phi, e.g. Intel LEO and OpenMP 4.0, are restricted to a single compute node and hence a limited number of coprocessors. Scaling applications across a Xeon Phi cluster/supercomputer thus requires hybrid programming approaches, usually MPI+X. In this work, we present a framework based on heterogeneous active messages (HAM-Offload) that provides the means to offload work to local and remote (co)processors using a unified offload API. Since HAM-Offload provides similar primitives as current local offload frameworks, existing applications can be easily ported to overcome the single-node limitation while keeping the convenient offload programming model. We demonstrate the effectiveness of the framework by using it to enable a real-world application from the field of molecular dynamics to use multiple local and remote Xeon Phis. The evaluation shows good scaling behavior. Compared with LEO, performance is equal for large offloads and significantly better for small offloads. Y1 - 2014 UR - http://dl.acm.org/citation.cfm?id=2683616 U6 - https://doi.org/10.1109/SC.2014.22 ER - TY - CHAP A1 - Wende, Florian A1 - Steinke, Thomas A1 - Reinefeld, Alexander ED - Gray, A. ED - Smith, L. ED - Weiland, M. T1 - The Impact of Process Placement and Oversubscription on Application Performance: A Case Study for Exascale Computing T2 - Proceedings of the 3rd International Conference on Exascale Applications and Software, EASC 2015 Y1 - 2015 SN - 978 -0-9 926615 -1-9 SP - 13 EP - 18 PB - The University of Edinburgh ER - TY - CHAP A1 - Wende, Florian A1 - Cordes, Frank A1 - Steinke, Thomas T1 - Concurrent Kernel Execution on Xeon Phi within Parallel Heterogeneous Workloads T2 - Euro-Par 2014: Parallel Processing. 20th International Conference, Porto, Portugal, August 25-29, 2014, Proceedings Y1 - 2014 UR - http://www.springer.com/computer/swe/book/978-3-319-09872-2 U6 - https://doi.org/10.1007/978-3-319-09873-9_66 VL - 8632 SP - 788 EP - 799 ER - TY - CHAP A1 - Wende, Florian A1 - Steinke, Thomas T1 - Swendsen-Wang Multi-Cluster Algorithm for the 2D/3D Ising Model on Xeon Phi and GPU T2 - Proceeding SC '13 Proceedings of SC13: International Conference for High Performance Computing, Networking, Storage and Analysis Article No. 83 ACM New York, NY, USA, 2013 Y1 - 2013 U6 - https://doi.org/http://dx.doi.org/10.1145/2503210.2503254 ER - TY - CHAP A1 - Wende, Florian A1 - Laubender, Guido A1 - Steinke, Thomas T1 - Integration of Intel Xeon Phi Servers into the HLRN-III Complex: Experiences, Performance and Lessons Learned T2 - CUG2014 Proceedings Y1 - 2014 ER - TY - GEN A1 - Wende, Florian A1 - Steinke, Thomas A1 - Klemm, Michael A1 - Reinefeld, Alexander ED - Reinders, James ED - Jeffers, Jim T1 - Concurrent Kernel Offloading T2 - High Performance Parallelism Pearls Y1 - 2014 UR - http://store.elsevier.com/High-Performance-Parallelism-Pearls/James-Reinders/isbn-9780128021187/ SN - 978-0128021187 N1 - Target publication date: Nov, 2014 PB - Morgan Kaufman, Elsevier ER - TY - CHAP A1 - Wende, Florian A1 - Cordes, Frank A1 - Steinke, Thomas T1 - On Improving the Performance of Multi-threaded CUDA Applications with Concurrent Kernel Execution by Kernel Reordering T2 - Application Accelerators in High Performance Computing (SAAHPC), 2012 Symposium on Y1 - 2012 U6 - https://doi.org/10.1109/SAAHPC.2012.12 SP - 74 EP - 83 ER - TY - GEN A1 - Dreßler, Sebastian A1 - Steinke, Thomas T1 - An Automated Approach for Estimating the Memory Footprint of Non-Linear Data Objects N2 - Current programming models for heterogeneous devices with disjoint physical memory spaces require explicit allocation of device memory and explicit data transfers. While it is quite easy to manually implement these operations for linear data objects like arrays, this task becomes more difficult for non-linear objects, e.g. linked lists or multiple inherited classes. The difficulties arise due to dynamic memory requirements at run-time and the dependencies between data structures. In this paper we present a novel method to build a graph-based static data type description which is used to create code for injectable functions that automatically determine the memory footprint of data objects at run-time. Our approach is extensible to implement automatically generated optimized data transfers across physical memory spaces. T3 - ZIB-Report - 13-46 KW - memory footprint KW - non-linear objects KW - static analysis KW - dynamic analysis Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42224 SN - 1438-0064 ER - TY - GEN A1 - Dreßler, Sebastian A1 - Steinke, Thomas T1 - A Novel Hybrid Approach to Automatically Determine Kernel Interface Data Volumes N2 - Scheduling algorithms for heterogeneous platforms make scheduling decisions based on several metrics. One of these metrics is the amount of data to be transferred from and to the accelerator. However, the automated determination of this metric is not a simple task. A few schedulers and runtime systems solve this problem by using regression models, which are imprecise though. Our novel approach for the determination of data volumes removes this limitation and thus provides a solution to obtain exact information. T3 - ZIB-Report - 12-23 KW - function parameter analysis KW - function parameter sizes KW - heterogeneous systems KW - scheduling metrics KW - tool flow Y1 - 2012 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-15569 SN - 1438-0064 ER - TY - CHAP A1 - Noack, Matthias A1 - Wende, Florian A1 - Zitzlsberger, Georg A1 - Klemm, Michael A1 - Steinke, Thomas T1 - KART - A Runtime Compilation Library for Improving HPC Application Performance T2 - High Performance Computing: ISC High Performance 2017 International Workshops, DRBSD, ExaComm, HCPM, HPC-IODC, IWOPH, IXPUG, P^3MA, VHPC, Visualization at Scale, WOPSSS, Frankfurt, Germany, June 18-22, 2017, Revised Selected Papers N2 - 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 tocompile, 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. Y1 - 2017 U6 - https://doi.org/10.1007/978-3-319-67630-2_29 N1 - Best Paper Award VL - 10524 SP - 389 EP - 403 PB - Springer International Publishing ER - TY - JOUR A1 - Alhaddad, Samer A1 - Förstner, Jens A1 - Groth, Stefan A1 - Grünewald, Daniel A1 - Grynko, Yevgen A1 - Hannig, Frank A1 - Kenter, Tobias A1 - Pfreundt, Franz-Josef A1 - Plessl, Christian A1 - Schotte, Merlind A1 - Steinke, Thomas A1 - Teich, Jürgen A1 - Weiser, Martin A1 - Wende, Florian T1 - HighPerMeshes - A Domain-Specific Language for Numerical Algorithms on Unstructured Grids JF - Euro-Par 2020: Parallel Processing Workshops. N2 - Solving partial differential equations on unstructured grids is a cornerstone of engineering and scientific computing. Nowadays, heterogeneous parallel platforms with CPUs, GPUs, and FPGAs enable energy-efficient and computationally demanding simulations. We developed the HighPerMeshes C++-embedded Domain-Specific Language (DSL) for bridging the abstraction gap between the mathematical and algorithmic formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different parallel programming and runtime models on the other hand. Thus, the HighPerMeshes DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HighPer-Meshes DSL, and demonstrate its usage with three examples, a Poisson and monodomain problem, respectively, solved by the continuous finite element method, and the discontinuous Galerkin method for Maxwell’s equation. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters is presented. Finally, the achievable performance and scalability are demonstrated for a typical example problem on a multi-core CPU cluster. Y1 - 2021 U6 - https://doi.org/10.1007/978-3-030-71593-9_15 SP - 185 EP - 196 PB - Springer ER - TY - CHAP A1 - Wende, Florian A1 - Noack, Matthias A1 - Steinke, Thomas A1 - Klemm, Michael A1 - Zitzlsberger, Georg A1 - Newburn, Chris J. ED - Dutot, Pierre-Francois ED - Trystram, Denis T1 - Portable SIMD Performance with OpenMP* 4.x Compiler Directives N2 - Effective vectorization is becoming increasingly important for high performance and energy efficiency on processors with wide SIMD units. Compilers often require programmers to identify opportunities for vectorization, using directives to disprove data dependences. The OpenMP 4.x SIMD directives strive to provide portability. We investigate the ability of current compilers (GNU, Clang, and Intel) to generate SIMD code for microbenchmarks that cover common patterns in scientific codes and for two kernels from the VASP and the MOM5/ERGOM application. We explore coding strategies for improving SIMD performance across different compilers and platforms (Intel® Xeon® processor and Intel® Xeon Phi™ (co)processor). We compare OpenMP* 4.x SIMD vectorization with and without vector data types against SIMD intrinsics and C++ SIMD types. Our experiments show that in many cases portable performance can be achieved. All microbenchmarks are available as open source as a reference for programmers and compiler experts to enhance SIMD code generation. Y1 - 2016 SN - 978-3-319-43659-3 U6 - https://doi.org/10.1007/978-3-319-43659-3_20 VL - Euro-Par 2016: Parallel Processing: 22nd International Conference on Parallel and Distributed Computing PB - Springer International Publishing ER - TY - JOUR A1 - Wende, Florian A1 - Marsman, Martijn A1 - Kim, Jeongnim A1 - Vasilev, Fedor A1 - Zhao, Zhengji A1 - Steinke, Thomas T1 - OpenMP in VASP: Threading and SIMD JF - International Journal of Quantum Chemistry N2 - The Vienna Ab initio Simulation Package (VASP) is a widely used electronic structure code that originally exploits process-level parallelism through the Message Passing Interface (MPI) for work distribution within and across nodes. Architectural changes of modern parallel processors urge programmers to address thread- and data-level parallelism as well to benefit most from the available compute resources within a node. We describe for VASP how to approach for an MPI + OpenMP parallelization including data-level parallelism through OpenMP SIMD constructs together with a generic high-level vector coding scheme. We can demonstrate an improved scalability of VASP and more than 20% gain over the MPI-only version, as well as a 2x increased performance of collective operations using the multiple-endpoint MPI feature. The high-level vector coding scheme applied to VASP's general gradient approximation routine gives up 9x performance gain on AVX512 platforms with the Intel compiler. Y1 - 2018 U6 - https://doi.org/10.1002/qua.25851 IS - Emerging Architectures in Computational Chemistry SP - e25851 PB - Wiley Online Library ER - TY - CHAP A1 - Wende, Florian A1 - Noack, Matthias A1 - Schütt, Thorsten A1 - Sachs, Stephen A1 - Steinke, Thomas T1 - Application Performance on a Cray XC30 Evaluation System with Xeon Phi Coprocessors at HLRN-III T2 - Cray User Group Y1 - 2015 ER - TY - CHAP A1 - Wende, Florian A1 - Marsman, Martijn A1 - Steinke, Thomas T1 - On Enhancing 3D-FFT Performance in VASP T2 - CUG Proceedings Y1 - 2016 ER - TY - GEN A1 - Wende, Florian A1 - Steinke, Thomas T1 - Swendsen-Wang Multi-Cluster Algorithm for the 2D/3D Ising Model on Xeon Phi and GPU N2 - Simulations of the critical Ising model by means of local update algorithms suffer from critical slowing down. One way to partially compensate for the influence of this phenomenon on the runtime of simulations is using increasingly faster and parallel computer hardware. Another approach is using algorithms that do not suffer from critical slowing down, such as cluster algorithms. This paper reports on the Swendsen-Wang multi-cluster algorithm on Intel Xeon Phi coprocessor 5110P, Nvidia Tesla M2090 GPU, and x86 multi-core CPU. We present shared memory versions of the said algorithm for the simulation of the two- and three-dimensional Ising model. We use a combination of local cluster search and global label reduction by means of atomic hardware primitives. Further, we describe an MPI version of the algorithm on Xeon Phi and CPU, respectively. Significant performance improvements over known im plementations of the Swendsen-Wang algorithm are demonstrated. T3 - ZIB-Report - 13-44 KW - Swendsen-Wang Multi-Cluster Algorithm KW - Ising Model KW - Xeon Phi KW - GPGPU KW - Connected Component Labeling Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42187 SN - 1438-0064 ER - TY - GEN A1 - Wende, Florian A1 - Laubender, Guido A1 - Steinke, Thomas T1 - Integration of Intel Xeon Phi Servers into the HLRN-III Complex: Experiences, Performance and Lessons Learned N2 - The third generation of the North German Supercomputing Alliance (HLRN) compute and storage facilities comprises a Cray XC30 architecture with exclusively Intel Ivy Bridge compute nodes. In the second phase, scheduled for November 2014, the HLRN-III configuration will undergo a substantial upgrade together with the option of integrating accelerator nodes into the system. To support the decision-making process, a four-node Intel Xeon Phi cluster is integrated into the present HLRN-III infrastructure at ZIB. This integration includes user/project management, file system access and job management via the HLRN-III batch system. For selected workloads, in-depth analysis, migration and optimization work on Xeon Phi is in progress. We will report our experiences and lessons learned within the Xeon Phi installation and integration process. For selected examples, initial results of the application evaluation on the Xeon Phi cluster platform will be discussed. T3 - ZIB-Report - 14-15 KW - Performance and usage measurement KW - System management KW - System integration KW - Xeon Phi cluster Y1 - 2014 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-49990 UR - https://cug.org/proceedings/cug2014_proceedings/includes/files/pap194-file2.pdf SN - 1438-0064 ER - TY - GEN A1 - Wende, Florian A1 - Steinke, Thomas A1 - Reinefeld, Alexander T1 - The Impact of Process Placement and Oversubscription on Application Performance: A Case Study for Exascale Computing N2 - With the growing number of hardware components and the increasing software complexity in the upcoming exascale computers, system failures will become the norm rather than an exception for long-running applications. Fault-tolerance can be achieved by the creation of checkpoints during the execution of a parallel program. Checkpoint/Restart (C/R) mechanisms allow for both task migration (even if there were no hardware faults) and restarting of tasks after the occurrence of hardware faults. Affected tasks are then migrated to other nodes which may result in unfortunate process placement and/or oversubscription of compute resources. In this paper we analyze the impact of unfortunate process placement and oversubscription of compute resources on the performance and scalability of two typical HPC application workloads, CP2K and MOM5. Results are given for a Cray XC30/40 with Aries dragonfly topology. Our results indicate that unfortunate process placement has only little negative impact while oversubscription substantially degrades the performance. The latter might be only (partially) beneficial when placing multiple applications with different computational characteristics on the same node. T3 - ZIB-Report - 15-05 KW - Fault-tolerance KW - Process placement KW - Oversubscription Y1 - 2015 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-53560 SN - 1438-0064 ER - TY - GEN A1 - Wende, Florian A1 - Steinke, Thomas A1 - Cordes, Frank T1 - Multi-threaded Kernel Offloading to GPGPU Using Hyper-Q on Kepler Architecture N2 - Small-scale computations usually cannot fully utilize the compute capabilities of modern GPGPUs. With the Fermi GPU architecture Nvidia introduced the concurrent kernel execution feature allowing up to 16 GPU kernels to execute simultaneously on a shared GPU device for a better utilization of the respective resources. Insufficient scheduling capabilities in this respect, however, can significantly reduce the theoretical concurrency level. With the Kepler GPU architecture Nvidia addresses this issue by introducing the Hyper-Q feature with 32 hardware managed work queues for concurrent kernel execution. We investigate the Hyper-Q feature within heterogeneous workloads with multiple concurrent host threads or processes offloading computations to the GPU each. By means of a synthetic benchmark kernel and a hybrid parallel CPU-GPU real-world application, we evaluate the performance obtained with Hyper-Q on GPU and compare it against a kernel reordering mechanism introduced by the authors for the Fermi architecture. T3 - ZIB-Report - 14-19 KW - GPGPU KW - Hyper-Q KW - Concurrent Kernel Execution Y1 - 2014 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-50362 SN - 1438-0064 ER - TY - CHAP A1 - Brook, Glenn A1 - Fuller, Douglas A1 - Swinburne, John A1 - Christgau, Steffen A1 - Läuter, Matthias A1 - Rodrigues Pelá, Ronaldo A1 - Lewin, Stein A1 - Christian, Tuma A1 - Steinke, Thomas T1 - An Early Scalability Study of Omni-Path Express N2 - This work provides a brief description of Omni-Path Express and the current status of its development, stability, and performance. Basic benchmarks that highlight the gains of OPX over PSM2 are provided, and the results of an initial performance and scalability study of several applications are presented. Y1 - 2022 UR - https://www.ixpug.org/events/isc22-ixpug-workshop U6 - https://doi.org/10.13140/RG.2.2.21353.57442 CY - Hamburg ER - TY - GEN A1 - Meyer, Michael A1 - Steinke, Thomas A1 - Brandl, Maria A1 - Sühnel, Jürgen T1 - Density functional study of guanine and uracil quartets and of guanine quartet metal/ion complexes N2 - The structures and interaction energies of guanine and uracil quartets have been determined by B3LYP hybrid density functional calculations. The total interaction energy $\Delta$E$^{T}$ of the $\it{C}$$_{4h}$-symmetric guanine quartet consisting of Hoogsteen type base pairs with two hydrogen bonds between two neighbour bases is -66.07 kcal/mol at the highest level. The uracil quartet with C6-H6...O4 interactions between the individual bases has only a small interaction energy of -20.92 kcal/mol and the interaction energy of -24.63 kcal/mol for the alternative structure with N3-H3...O4 hydrogen bonds is only slightly more negative. Cooperative effects contribute between 10 and 25 \% to all interaction energies. Complexes of metal ions with G-quartets can be classified into different structure types. The one with Ca$^{2+}$ in the central cavity adopts a $\it{C}$$_{4h}$-symmetric structure with coplanar bases, whereas the energies of the planar and non-planar Na$^{+}$ complexes are almost identical. The small ions Li$^{+}$, Be$^{2+}$, Cu$^{+}$ and Zn$^{2+}$ prefer a non-planar $\it{S}$$_{4}$-symmetric structure. The lack of co-planarity prevents probably a stacking of these base quartets. The central cavity is too small for K$^{+}$ ions and therefore this ion favours in contrast to all other investigated ions a $\it{C}$$_{4}$-symmetric complex, which is 4.73 kcal/mol more stable than the $\it{C}$$_{4h}$-symmetric one. The distance 1.665 {\AA} between K$^{+}$ and the root mean squares plane of the guanine bases is approximately half of the distance between two stacked G-quartets. The total interaction energy of alkaline earth ion complexes exceeds the ones with alkali ions. Within both groups of ions the interaction energy decreases with an increasing row position in the periodic table. The B3LYP and BLYP methods lead to similar structures and energies. Both methods are suitable for hydrogen-bonded biological systems. Compared with the before mentioned methods the HCTH functional leads to longer hydrogen bonds and different relative energies for two U-quartets. Finally we calculated also structures and relative energies with the MMFF94 forcefield. Contrary to all DFT methods, MMFF94 predicts bifurcated C-H...O contacts in the uracil quartet. In the G-quartet the MMFF94 hydrogen bond distances N2-H22...N7 are shorter than the DFT distances, whereas the N1-H1...O6 distances are longer. T3 - ZIB-Report - 00-16 KW - density functional theory KW - effective core potential KW - hydrogen bond KW - guanine KW - uracil KW - metal ion KW - C-H...O interaction Y1 - 2000 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-5842 ER - TY - CHAP A1 - Knaust, Marius A1 - Seiler, Enrico A1 - Reinert, Knut A1 - Steinke, Thomas T1 - Co-Design for Energy Efficient and Fast Genomic Search: Interleaved Bloom Filter on FPGA T2 - FPGA '22: Proceedings of the 2022 ACM/SIGDA International Symposium on Field-Programmable Gate Arrays N2 - Next-Generation Sequencing technologies generate a vast and exponentially increasing amount of sequence data. The Interleaved Bloom Filter (IBF) is a novel indexing data structure which is state-of-the-art for distributing approximate queries with an in-memory data structure. With it, a main task of sequence analysis pipelines, (approximately) searching large reference data sets for sequencing reads or short sequence patterns like genes, can be significantly accelerated. To meet performance and energy-efficiency requirements, we chose a co-design approach of the IBF data structure on the FPGA platform. Further, our OpenCL-based implementation allows a seamless integration into the widely used SeqAn C++ library for biological sequence analysis. Our algorithmic design and optimization strategy takes advantage of FPGA-specific features like shift register and the parallelization potential of many bitwise operations. We designed a well-chosen schema to partition data across the different memory domains on the FPGA platform using the Shared Virtual Memory concept. We can demonstrate significant improvements in energy efficiency of up to 19x and in performance of up to 5.6x, respectively, compared to a well-tuned, multithreaded CPU reference. Y1 - 2022 U6 - https://doi.org/10.1145/3490422.3502366 SP - 180 EP - 189 ER - TY - CHAP A1 - Knaust, Marius A1 - Mayer, Florian A1 - Steinke, Thomas T1 - OpenMP to FPGA Offloading Prototype Using OpenCL SDK T2 - 2019 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) N2 - Field-programmable gate arrays (FPGAs) are of great interest for future high-performance computing and data analytics systems, since they are capable of efficient, highly-parallel data processing. Even though high-level synthesis became more popular in the last years, the effort of porting existing scientific software onto FPGAs is still considerable. We propose to use OpenMP target offloading as a solution, which we implement in a first prototype, making use of the preexisting OpenCL SDK of the FPGA vendor. Early results demonstrate the feasibility of this approach and also reveal that further optimizations will be necessary such that code can be written in an FPGA-agnostic way. Y1 - 2019 U6 - https://doi.org/10.1109/IPDPSW.2019.00072 SP - 387 EP - 390 ER - TY - CHAP A1 - Christgau, Steffen A1 - Knaust, Marius A1 - Steinke, Thomas T1 - A First Step towards Support for MPI Partitioned Communication on SYCL-programmed FPGAs T2 - IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing, H2RC@SC 2022, Dallas, TX, USA, November 13-18, 2022 N2 - Version 4.0 of the Message Passing Interface standard introduced the concept of Partitioned Communication which adds support for multiple contributions to a communication buffer. Although initially targeted at multithreaded MPI applications, Partitioned Communication currently receives attraction in the context of accelerators, especially GPUs. In this publication it is demonstrated that this communication concept can also be implemented for SYCL-programmed FPGAs. This includes a discussion of the design space and the presentation of a prototypical implementation. Experimental results show that a lightweight implementation on top of an existing MPI library is possible. In addition, the presented approach also reveals issues in both the SYCL and the MPI standard which need to be addresses for improved support of the intended communication style. Y1 - 2022 U6 - https://doi.org/10.1109/H2RC56700.2022.00007 SP - 9 EP - 17 PB - IEEE ER - TY - CHAP A1 - Chegini, Fatemeh A1 - Steinke, Thomas A1 - Weiser, Martin T1 - Efficient adaptivity for simulating cardiac electrophysiology with spectral deferred correction methods N2 - The locality of solution features in cardiac electrophysiology simulations calls for adaptive methods. Due to the overhead incurred by established mesh refinement and coarsening, however, such approaches failed in accelerating the computations. Here we investigate a different route to spatial adaptivity that is based on nested subset selection for algebraic degrees of freedom in spectral deferred correction methods. This combination of algebraic adaptivity and iterative solvers for higher order collocation time stepping realizes a multirate integration with minimal overhead. This leads to moderate but significant speedups in both monodomain and cell-by-cell models of cardiac excitation, as demonstrated at four numerical examples. Y1 - 2022 ER - TY - JOUR A1 - Knoop, Helge A1 - Gronemeier, Tobias A1 - Sühring, Matthias A1 - Steinbach, Peter A1 - Noack, Matthias A1 - Wende, Florian A1 - Steinke, Thomas A1 - Knigge, Christoph A1 - Raasch, Siegfried A1 - Ketelsen, Klaus T1 - Porting the MPI-parallelized LES model PALM to multi-GPU systems and many integrated core processors: an experience report JF - International Journal of Computational Science and Engineering. Special Issue on: Novel Strategies for Programming Accelerators N2 - The computational power and availability of graphics processing units (GPUs), such as the Nvidia Tesla, and Many Integrated Core (MIC) processors, such as the Intel Xeon Phi, on high performance computing (HPC) systems is rapidly evolving. However, HPC applications need to be ported to take advantage of such hardware. This paper is a report on our experience of porting the MPI+OpenMP parallelised large-eddy simulation model (PALM) to multi-GPU as well as to MIC processor environments using the directive-based high level programming paradigm OpenACC and OpenMP, respectively. PALM is a Fortran-based computational fluid dynamics software package, used for the simulation of atmospheric and oceanic boundary layers to answer questions linked to fundamental atmospheric turbulence research, urban modelling, aircraft safety and cloud physics. Development of PALM started in 1997, the project currently entails 140 kLOC and is used on HPC farms of up to 43,200 cores. The main challenges we faced during the porting process are the size and complexity of the PALM code base, its inconsistent modularisation and the complete lack of a unit-test suite. We report the methods used to identify performance issues as well as our experiences with state-of-the-art profiling tools. Moreover, we outline the required porting steps in order to properly execute our code on GPUs and MIC processors, describe the problems and bottlenecks that we encountered during the porting process, and present separate performance tests for both architectures. These performance tests, however, do not provide any benchmark information that compares the performance of the ported code between the two architectures. Y1 - 2017 PB - Inderscience ET - Special Issue on: Novel Strategies for Programming Accelerators ER -