Viskolcz Béla Dr. <viskolcz@jgytf.u-szeged.hu>
Szegedi Tudományegyetem
The Department of Chemical Informatics at the University of Szeged and its associated Drug Discovery Research Center is the most sophisticated team to utilize High Performing Computers (HPC) the front line research the effort involves frontiers of Medical and Pharmaceutical Research as well as energy processes irrespectively if it covers dry- combustion technology or wet combustion in living biological systems.
Beyond applied science and technology oriented research, the profile of the Research Group includes theoretical analysis in the fields of Systems Chemistry. From such a viewpoint it has determined that pharmaceuticals of natural origin, like penicillin, behave like intelligent drugs while man-made pharmaceutical products behave like unintelligent drugs. The secret is not related to the notion that anything that is synthetic is by definition, inferior. The secret is related to the level of sophistication. Our research group is now learning from natural how to design intelligen
Mini-HPC group at Szeged - the first three years
Fekete Zoltán Dr. <Zoltan_Fekete@hpc.u-szeged.hu>Szegedi Tudományegyetem
In my lecture an overview will be presented on the experiences in the operation o f the Szeged HPC group. This project started with the co-operation o f computational chemistry researchers, affiliated with various units o f the University o f Szeged; led by Prof. György Dombi a major financial grant was won (NKTH/KPI KIIF ALAP4-00092/2005) for the purchase of necessary hardware. With this we obtained considerably larger resources than those previously available, which made possible higher quality research in areas of high performance
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computing demand.
The HPC group at the University of Szeged is a computational group without walls: a virtual organization providing high performance computing infrastructure for the academic community. It can also act as a front office, serving projects that unite individual researchers from different areas. Currently the main focus of work carried out here is molecular modeling, with emphasis on biomolecular applications o f potential pharmaceutical interest. Besides this we also provide computational capacity for researchers from several other disciplines, both in the local Szeged region and in cooperation with labs in Budapest. Until now we have carried out non-profit research, but are prepared to do for-profit work on a contractual basis as well.
Our hardware installation consists of two main units. One is a shared memory processor system with 48 Itanium processors and 48 GB RAM in a single system image; this enables running large memory-intensive jobs and provides peak performance for well parallelized tasks. The other unit is a blade cluster with a total of 76 Opteron cores (contained in 19 dual- core/dual-processor computing nodes); this facilitates running large number o f tasks that can be divided into smaller jobs. The overall raw computing power delivered is near 500 GFLOPs (billion floating operations per second). Total primary hard disk storage available for user tasks is about 2 Terabytes. A comprehensive software toolset is installed for a wide spectrum of computational chemistry capabilities, from simple molecular mechanics through high-level electronic structure calculations, as well as molecular dynamics and docking.
GASuC - Grid application support in Hungary
Balaskó Ákos <balasko@szíaki.hu>MTA SZTAK1
A new feature o f the EGEE project’s third phase, is an Applications Porting Group to help users transfer applications to the EGEE grid. Experts from the porting team work closely with application owners to understand their requirements and to identify suitable approaches, tools for the porting process and to set realistic and feasible porting scenarios. Intensive workshops and personalized training events organized by the team ensure that application owners become expert on porting tools and can perform the porting process with the porting team quickly and efficiently. The porting team interact closely with the core middleware developers of EGEE and with the application services developers to stay abreast of the current capabilities of the middleware and third-party services that work well with the EGEE software stack. Any academic or industrial application developer with demands for large number of computational and data storage resources is welcome. The presentation introduce the main services of the support group and highlights latest results, and ongoing activities.
The webpage of the EGEE application porting team is available at www.lpds.sztaki.hu/gasuc.
Here you can find further information about current applications, past success stories and how to apply.
The SEE-GRID-SCI project and its Virtual organizations
Kozlovszky Miklós Mr. <m.kozlovszky@sztaki.hu>MTA SZTAKI
Kacsuk Peter Dr. <kacsuk@sztakihu>
MTA SZTAKI
The SEE-GRID-SCI (SEE-GRID elnfrastructure for regional eScience) is one of the largest grid research and grid infrastructure provider project, which covers and maintains the grid infrastructure of the whole south-east European region (spans across 14 countries with 35 sites and 3000 CPUs). The predecessor projects of this project were the SEE-GRID and the SEE-GRID-2 projects. The SEE-GRID-SCI project was initiated in may 2008, it contains more virtual organizations as its predecessor. Beside the general grid applications it gives focused support for three strategic international scientific communities (seismology, meteorology, environmental protection). These research fields are hosted as Virtual Organisations by the project. The presentation gives an overview about the main roles of the Laboratory o f Parallel and Distributed System MTA SZTAKI in the SEE-GRID-SCI project.
It describes the inner structure of the project, the Virtual Organisations o f (seismology, meteorology, environmental protection), and the available research applications and services for these communities. It details how researchers can join the project, and can access their services.The SEE-GRID-SCI (SEE-GRID elnfrastructure for regional eScience) is one of the largest grid research and grid infrastructure provider project, which covers and maintains the grid infrastructure of the whole south-east European region (spans across 14 countries with 35 sites and 3000 CPUs). The predecessor projects o f this project were the SEE-GRID and the SEE-GRID-2 projects. The SEE-GRID-SCI project was initiated in may 2008, it contains more virtual organizations as its predecessor. Beside the general grid applications it gives focused support for three strategic international scientific communities (seismology, meteorology, environmental protection). These research fields are hosted as Virtual Organisations by the project. The presentation gives an overview about the main roles of the Laboratory of Parallel and Distributed System MTA SZTAKI in the SEE-GRID-SCI project.
It describes the inner structure o f the project, the Virtual Organisations of (seismology, meteorology, environmental protection), and the available research applications and services for these communities. It details how researchers can join the project, and can access their services.
The SEE-GRID-SCI (SEE-GRID elnfrastructure for regional eScience) is one of the largest grid research and grid infrastructure provider project, which covers and maintains the grid infrastructure of the whole south-east European region (spans across 14 countries with 35 sites and 3000 CPUs). The predecessor projects of this project were the SEE-GRID and the SEE-GRID-2 projects. The SEE-GRID-SCI project was initiated in may 2008, it contains more virtual organizations as its predecessor. Beside the general grid applications it gives focused support for three strategic international scientific communities (seismology, meteorology, environmental protection). These research fields are hosted as Virtual Organisations by the project. The presentation gives an overview about the main roles of the Laboratory o f Parallel and Distributed System MTA SZTAKI in the SEE-GRID-SCI project.
It describes the inner structure of the project, the Virtual Organisations o f (seismology, meteorology, environmental protection), and the available research applications and services for these communities. It details how researchers can join the project, and can access their services.