In my lecture an overview will be presented on the experiences in the operation of the Szeged HPC group. This project started with the co-operation of computational chemistry researchers, affiliated with various units of the University of 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 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 of 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 of 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.