Transcript CGW`08 13/10/2008

ICM
Interdisciplinary Centre for
Mathematical and Computational
Modelling
Warsaw University, POLAND
Contact person:
Prof. M. Niezgódka
Prof. Piotr Bała
[email protected]
ICM at glance
 Created in 1993 at the Warsaw University
 Main tasks:
• Provide HPC resources to the users
• Provide access to the databases
– Literature databases
– Chemical databases
– Biological databases
• Interdisciplinary research
 Rsources
• Various HPC systems (vector systems, SMP, clusters)
• Country wide licenses
• 200+ external users
CGW'08 13/10/2008
P. Bała (ICM/UMK)
GRID expertise at ICM
ICM expertise in the grid technology:
 UNICORE, GPE
 Globus, DataGrid tools, EGEE software
ICM main activities in the EU grid projects:
 middleware for biomolecular applications,
 European grid for molecular biology (grid for protein folding)
 tools for grid monitoring and analysis
 deployment of weather forecasting applications on the grid
 development of high level services (visualization, database
access, access to remote instruments)
CGW'08 13/10/2008
P. Bała (ICM/UMK)
GRID projects at ICM (2000-2004)
National projects
 Country-wide license system for Biosym (Accelerys) (from 1995)
European projects (EU IST):
 EUROGRID (Nov. 2000 – Nov 2003)
• ICM develops middleware for biomolecular applications,
• ICM operates European grid for molecular biology
 GRIP (2002 – 2003)
• ICM deployed interoperable biomolecular applications
 CROSSGRID (2002 – 2004)
• ICM developed tools for grid monitoring and analysis
• ICM deployed weather forecasting applications on the grid
 ATVN (2002 – 2003)
• Academic Internet TV (atvn.icm.edu.pl)
CGW'08 13/10/2008
P. Bała (ICM/UMK)
GRID projects at ICM (current)
Current European projects (EU IST):
 Centre of Excelence for Multiscale Biomolecular Modelling,
Bioinformatics and Applications (2002 – 2005)
• grid workpackage – deployment of grid infrastructure for life sciences
 UNIGRIDS (2004 – 2006)
• ICM develops high level services (visualization, database access,
access to remote instruments)
• ICM deploys applications for UNICORE/GS
 EGEE (2004-2006)
• ICM operates HPC resources
 ATVN (2004-2006)
• ICM operates HPC resources
 Driver (2006-2008)
• Open tools for data repositories
 Chemomentum (2006-2008)
CGW'08 13/10/2008
P. Bała (ICM/UMK)
Overview of Project
 CHEMOMENTUM Workbench - Grid services based
environment to enable innovative research.
 Generic, flexible system for running workflow-centric,
complex applications
 Efficiently deal with data and knowledge
 Focused on the end user
 Use cases: drug discovery, toxicity prediction,
environmental risk assessment
 Based on the UNICORE Grid middleware
 Web site: www.chemomentum.org
CGW'08 13/10/2008
P. Bała (ICM/UMK)
Project aims
 Provide an integrated Grid solution for workflow-centric,
complex applications with a focus on data management and
knowledge. Place the end users into the focus, enabling them
to use powerful tools in a natural and transparent fashion;
 Provide Grid-enabled applications, data services and
knowledge management solutions, offering integrated
decision support services for risk assessment, toxicity
prediction and drug design;
 Setup and operate a stable pilot installation, accessible for
external users. Proactively gather and evaluate feedback from
these users. Simplify administration and management of the
Grid;
CGW'08 13/10/2008
P. Bała (ICM/UMK)
Project aims
 Test-drive the developed services in the context of the
European regulatory initiative “Registration and Evaluation of
Chemicals” (REACH), promoting the REACH initiative
aimed at reducing animal testing, by developing in silico,
Grid-based tools.
 Main Project results
•
•
•
•
•
Workflow System
Data Management System
UVOS
Client infrastructure
Over 30 applications avaliable
CGW'08 13/10/2008
P. Bała (ICM/UMK)
Client framework
 Eclipse-based
rich client
 Eclipse based workflow editor
 Commandline client
 Web client
9
18/04/2008 ICM
P. Bała (ICM)
Other grid projects
 GRID monitoring
• Analysis of existing grid monitoring tools
• Development of Grid status monitors
• Feedback to GRID simulator system
 GRID simulator
•
•
•
•
Analysis of grid jobs
Characteristics of grid jobs
Development of grid simulator
Optimization of grid utilization based on scheduling
 Kardionet
• Project with GM Electric (Norway)
• Distributed infrastructure for cardiosurgery patients
• Focus on access to multimodal data.
CGW'08 13/10/2008
P. Bała (ICM/UMK)