Proceedings. Conference. Zakopane. Fifth ACC Cyfronet AGH Users'

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1 Proceedings Fifth ACC Cyfronet AGH Users' Conference Zakopane March 07-09, 2012

2 Table of Contents Invited Lecture Intel HPC Update 1 Pawel Gepner Converged HPC Infrastructure: Purpose-built for Any Scale 2 Frank Baetke How to do Science - Ewa Deelman the Grid/Cloud/My Way 3 Contributed Papers PLGrid PLUS: toward Domain-Specific Infrastructure for Supporting International Research Collaboration 4 Jacek Kitowski, Tomasz Szepieniec and tukasz Dutka Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Oligothiophenes 6 Grzegorz Mazur, Marcin Makowski, Mateusz Snamina, Marcin Andrzejak Identification of Protein-Protein Complexation 7 Marchewka Damian, Jurkowski Wiktor, Banach Mateusz, Roterman Irena Calculation of the HOMA Model Parameters for the Carbon-Boron and Boron-Boron Bonds 9 Krzysztof K. Zborowski, Ibon Alkorta, Jose Elguero, Leonard M. Proniewicz Ferromagnetic Nanoparticles in Hyperthermia Cancer Therapy 10 Eugeniusz Kurgan Genetic Trends of Lactation Curve Parameters of Milk Traits of Holstein-Friesian Cows from Osowa Sien 13 Maciej Gierdziewicz FEM Analysis ofnew Pilger Rolling Process 14 Daniel Pociecha, Jan Osika Molecular Modelling using GPGPU Infrastructure 16 Marcin Makowski, Grzegorz Mazur, Pawel Russek, Kazimierz Wiatr Grzegorz Gancarczyk, GPU-aware Implementation Marcin Makowski, Grzegorz Mazur, Roman Lazarski, Piotr Kuzniarowicz of the Hartree-Fock-Roothan-Hall Method 19 IV KU KDM 2012

3 Accelerating SQL Operations on a GPU 20 Martin Pietron, Pawel Russek, Kazimierz Wiatr FPGA Implementation of Sparse Matrix Multiplication 22 Ernest Jamro, Tomasz Pabis, Pawel Russek, Kazimierz Wiatr Implementation of a RANLUX Based Pseudo-Random Number Generator in FPGA Using VHDL and Impulse C 23 A. Dqbrowska-Boruch, G. Gancarczyk, K. Wiatr Parallelized Algorithms for Finding Similar Images and Object Recognition 25 Rafal Frqczek, Boguslaw Cyganek Data Storage Management using AI Methods 28 Wlodzimierz Funika, Filip Szura, Jacek Kitowski Self-healing Strategies in the AgeMon Monitoring System 30 Piotr Pegiel, Wlodzimierz Funika Comparison of Latent Semantic Analysis and Probabilistic Latent Semantic Analysis for Documents Clustering 32 Marcin Kuta, Jacek Kitowski Large-Scale Works on Algorithms of Quality of Experience (QoE) 33 Mikolaj Leszczuk, Piotr Romaniak, Andrzej Glowacz, Jan Derkacz, Andrzej Dziech GP GPU-accelerated ab initio Molecular Dynamics Simulations 35 Andrzej Eilmes DFT, CCSD(T) and CASPT2 Benchmark on Reduction of Titanium and Vanadium Chlorides 36 Zygmunt Flisak Calculation of Structural and Spectroscopic Parameters of Selected Molecular Systems 37 Teobald Kupka, Michal Stachow, Marzena Nieradka, Aneta Buczek, Malgorzata A. Broda, Karol Pasterny, Elzbieta Chelmecka, Leszek Stobinski, Jakub Kaminsky, Stephan. P. A. Sauer, Jacob Kongsted, Hanna Kjcer Charge Sensitivity Approach to Mutual Polarization of Reactants: Molecular Mechanics Perspective 39 Anna Stachowicz and Jacek Korchowiec B3LYP Calculation of Structural and Spectroscopic Parameters of Model Dehydropeptides 41 Malgorzata A. Broda, Aneta Buczek, Teobald Kupka, Rafal Latajka, Michal Jewglinski The Strength ofnh«"0 Hydrogen Bonds in Dehydropeptides 43 Aneta Buczek, Roksana Walqsa, Teobald Kupka, Malgorzata A. Broda KUKDM 2012 V

4 Molecular Modeling Studies of Glycolipid-Cholesterol Monolayers 45 Jacek Korchowiec, Anna Stachowicz, Beata Korchowiec, Masakatsu Hat and Ewa Rogalska DFT Study of p-turn Tendency in Model Peptides with Dehydrophenylalanine Residue 47 Roksana Walesa, Aneta Buczek, Malgorzata A. Broda VPT2 Method and Rovibrationally Corrected NMR Parameters 49 Justyna Skorzewska, Marzena Nieradka, Teobald Kupka, Aneta Buczek DFT Calculations of Structural and Spectral Parameters of Simple Models f Ultra Small Diameter (4.0) Zigzag Single Wall Carbon Nanotubes (SWCNT) Michal Stachow, Teobald Kupka, Elzbieta Chelmecka, Karol Pasterny, Leszek Stobinski A Computational Approach to Studies on Recognition and Structural Adaptation within Functional Biomacromolecular Complexes 53 Bartlomiej Gramowski, Katarzyna Kulinska and Tadeusz Kulinski Parallel Algorithms for Large Simulations of Fluids with Smoothed Dissipative Particle Dynamics 55 KrzysztofBoryczko and Martin Kurdziel Numerical Modeling And Analysis of the Ancient Pottery Kiln from Marea (Egypt).. Janusz P. Kogut, Jakub Zieba 57 Influence of Non-Structural Elements on Dynamic Characteristics of Multi-Storey Reinforced Concrete Building 59 Joanna Dulinska, Maria Fabijanska A Needle in the Haystack: Higgs Boson searches in the ATLAS Experiment 63 Andrzej Olszewski, Martin Wolter The SuperB Project: a Window to the Matter-Antimatter Asymmetry and a Challenging Computing Platform Janusz Chwastowski, Martin Chrzqszcz, Tadeusz Lesiak (IFJ, PK) (corresponding author), Bartlomiej Rachwal, Tadeusz Szymocha, Jarosiaw Wiechczyhski ^ Effective Utilization of Mixed Computing Resources on Zeus Cluster 66 Lukasz Flis, Patryk Lason, Marek Magrys and Mariusz Sterzel On a' posteriori Solution Error Aided Evolutionary Algorithms Acceleration 67 Janusz Orkisz, Maciej Glowacki Intelligent Evolution: a Neural-Network Controlled Dynamic Evolutionary Optimization Scheme 69 Anna Styrcz, Janusz Mrozek and Grzegorz Mazur VI KUKDM 2012

5 Virtual Optimization of Initial Position of agents for GSO Algorithm Piotr Oramus 71 - GridSpace2 Laboratory on Top of PL-Grid Computational Resources 73 Tomasz Bartynski, Eryk Ciepiela, Grzegorz Dyk, Tomasz Gubala, Daniel Harezlak, Tomasz Jadczyk, Marek Kasztelnik, Joanna Kocot, Jan Meizner, Maciej Malawski, Piotr Nowakowski and Marian Bubak InSilicoLab: The Challenge of Building a Problem Solving Environment 74 Joanna Kocot, Tomasz Szepieniec, Daniel Harezlak, Klemens Noga, Mariusz Sterzel Towards Scalable, Semantic-Based Virtualized Storage Resources Provisioning 76 Kornel Skalkowski, Renata Slota, Dariusz Krol, Michal Orzechowski, Bartosz Kryza and Jacek Kitowski Storage QoS Management in a Distributed Data Sharing and Archiving System 78 Darin Nikolow, Renata Slota andjacek Kitowski Author Index 81 KU KDM 2012 VII