INFSO-RI Enabling Grids for E-sciencE CHARON System Jan Kmuníček, Petr Kulhánek, Martin Petřek CESNET, Czech Republic

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 2 CHARON System What is Charon?  uniform, and modular approach for (complex) computational jobs submission and management  generic system for use of application programs in the Grid environment (LCG/gLite middleware, …) Why Charon?  many various batch systems & scheduling components used in grid environment  each batch system has unique tools and different philosophy of its utilization  LCG/gLite provided tools are quite raw and simple  many additional tasks to use computer resources properly

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 3 CHARON System Charon Extension Layer (CEL)

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 4 CHARON System Module system –manages application software  each software package is described by a specific module  configuration information is internally stored in XML format  find the architecture and parallel mode that best fit available computational resources  solve conflicts or dependencies between individual modules  list available modules sorted into categories  use pre-installed modules on WNs or install them on the fly if they are missing

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 5 CHARON System Module system

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 6 CHARON System Module system  amber- molecular dynamics suite  amber-pmf- modified version of amber for free energy calculation  cats- conversion and analysis tools  turbomole- package for quantum chemical calculations  qhull- compute convex hull, Delaunay triangulation, Voronoi diagram, etc.  caver- tool for tunnel exploration in proteins  octave- high-level language primarily intended for numerical computations  povray- ray-tracing software  raster3d- tools for generating high quality raster images of proteins or other molecules  molscript- program for displaying molecular 3D structures

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 7 CHARON System Charon system – Job Flow  simplifies navigation through job life cycle to the maximum  in principle only three simple commands are needed for the complete manipulation with a computational job  compared to GUI (portals) higher flexibility in reconfiguration by user him/herself  compared to native CLI smoother job management

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 8 CHARON System input

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 9 CHARON System psubmit

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 10 CHARON System pinfo

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 11 CHARON System psync

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 12 CHARON System output

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 13 CHARON System Main features –Single job management  encapsulation of a single computational job  minimization of overhead resulting from direct middleware usage (JDL file preparation, etc.)  easy submission and navigation during job lifetime –Application programs management  powerful software management and administration  comfortable enlargement of available application portfolio –Generic properties  enabling the freedom of choice between native grid environment and web based approaches  enabling fast innovation in development of new computational methods and techniques

Enabling Grids for E-sciencE INFSO-RI EGEE project is funded by European Commission (contract number IST ) 14 CHARON System Planned features –Future development  parallel computation support (essential for computational chemistry programs)  support for DAG computational jobs –Application enlargement  incorporation of further MMCC programs (AutoDock, Gromacs, CPMD, NWChem)  inclusion of non-MMCC programs (according to users’ requests & feedback)