Transcript bridge - EchoGRID

Bilateral Research and Industrial
Development enhancing and integrating
Grid Enabled technologies
Gilbert Kalb, Fraunhofer-Gesellschaft
7th International Conference on Grid and Cooperative Computing
GCC2008
EchoGrid 2nd International Conference, 24-25 October 2008
Shenzhen, China
Bilateral Research and Industrial Development
enhancing and integrating Grid Enabled technologies
Develop, enhance and
interconnect European and
Chinese Grid middleware
technology
Application
showcases
Set up integrated Grid test
bed using European and
Chinese middleware
components for application
demonstration
 Aerospace
 Meteorology
 Drug Design
Set up joint application
showcases using
distributed workflow and
data access technology
Disseminate the results of
the project to industrial and
academic communities
Demonstrate the benefits of
Grid technology for
international cooperation
Meteo:
Aero:
Pharma:
Seamless access
to heterogeneous
distribute data
repositories
Multi-disciplinary
collaborative
configuration
design
Algorithmic interoperability between
different protein
docking tools
Extended interoperability of Grid infrastructures
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Bilateral Research and Industrial
Development enhancing and
integrating Grid Enabled technologies
Aviation Example: Multi-objective Optimization
Bridge Application Scenarios
Acoustic
Aerodynamic
Aeroelastic
Drug Design Example: Pharma DockFlow
Meteorology
Example:
Distributed processing
on distributed data,
across the two GRID
middleware
(GRIA1, GOS2)
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Infrastructure Phase 1
Extended interoperability of Grid infrastructures
Infrastucture Phase 2
Extended interoperability of Grid infrastructures
Infrastructure Phase 3
Extended interoperability of Grid infrastructures
Infrastructure Phase 4
Extended interoperability of Grid infrastructures
Aviation Summary
partners & major roles
Participant id:
Person-months per participant:
LMS
SCAI
EADS
Beihang
University
AVIC-II
24
13
12
8
26
Coordinator
WF Service
Meta Modeling
DOE Service
Acoustic Service
Model
CN-GRID
Model
Aeroelastic Service
Aerodynamic Service
Optimization Service
Aviation Summary
Distributed Workflow for Optimization
HAJIF-II,
Aerodynamic,
Meta Model
Optimization,
Service
GRIA
Acoustic
Simulation
Service
Workflow
Management
CNGrid
Aviation Summary
A
GAO
GEO Model
Other Data
PRE-PROCESS
AERODYNAMIC
Analysis Model
META MODEL-A
HAJIF II
ACOUSTIC
GAO
Overcome the technique
issue on A and B
B
Results
META MODEL-P
Meteorology Summary
ECMWF
NCAR
CMA
Meteorology Summary
Meteorology Summary
•
•
•
Development
 The Metview language parser has been ported to BRIDGE
 The Grid Executor dispatches operations to GRIA and GOS
middleware
 The Cost Estimator computes costs based on volumes to be
transferred to perform an operation. Can be extended to take other
criteria into account
Deployments
 Data retrievals from the TIGGE archives at ECMWF and CMA
 Many operations on fields available at both sites
 Simple operators: + - / * …
 Math functions: sin(), cos(), sqrt(), .,.
 Statistical functions: rms(), stddev(), mean(), …
 Plotting in many formats: gif, jpg, kml, …
Issues
 Performances of service invocations
 Network latency
 Garbage collection of intermediate results
Meteorology Summary
The prototype will be updated to integrate the work of WP1 and follow
the phased approach to interoperability.
A web portal will be
developed, enabling
users to make use
of the deployed grid,
and the system will
be presented to
potential users.
The figure on the right
shows an ensemble mean
of precipitations computed
in a distributed fashion
and visualised in Google
Earth
Dockflow: High-level Overview
Database
Access
Developm
ent
Compound
DB
Common
Preprocessing
PDB
GRID
Deployment
Database
Access
Research &
Deployment
FlexX
FlexX
Prep
Docking
CombiScore
AutoDock
Prep
AutoDock
-Combined
rescoring and
result analysis-
GAsDock
Prep
GASDock
Docking
Docking
Result DB
DOCK
DOCK
Prep
Docking
Visualization
Dockflow Summary
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•
•
Grid-based Virtual Screening and Molecular Docking
Application:
 “Proof of concept” scientific experiment for
identifying novel potential lead candidate drugs
against Bird flu / Dengue fever / Malaria.
An integrated Virtual Screening Platform:
 Develop an integrated solution based on
existing docking tools available to both the
European and Chinese partners within a single
platform.
 Development of an algorithmic approach
towards interoperability of docking results is a
real challenge and will be one of the main
contributions of this task.
 Development of CombiScore to provide a
unified score and visualization method to
facilitate lead identification
Workflow Execution Models for Virtual Screening:
 Developing interoperability methods between
Chinese and EU workflow tools
 Enable interactivity within workflow execution
 Production of reusable, validated “canned”
virtual screening workflows authored by
domain experts that can then be published for
execution by a wider audience.
Task 4.1: Scientific Application
Virtual Screening and Molecular Docking
Task 4.2: Integrated Platform for Gridbased Composition of Virtual Screening
Tools
Task 4.3: Workflow Execution Models &
Interoperability
Bridge Summary
Situation before the project
• Some had contacts with Europe/China partners
before the project started.
• European and Chinese partners had expierence
with different Grid platforms.
Bridge Summary
Situation during the project
• Partners had intensive collaboration to
achieve their tasks
On the integration of the platforms
In creating cross-platform workflows
• Realistic show case applications have been
developed.
Bridge Summary
Bridge perspectives
• Next versions of GOS and GRIA will reflect
Bridge results.
• Show case application scenarios have shown
potential for real-world applications.
• Partners in Europe and China have build up
trust and confidence.
• They plan to intensify their cooperation in Grid
Technology in the future.
Bridge Summary
Bridge perspectives
• A two years project was a good start.
• Cooperation between Europe and China shows
large potentials.
• It needs sustained efforts from both sides.
• Europe and China have to be ready to take
advantage of rising opportinities.
Bridge Summary
Latest news
• The technologies and platform developed by
Bridge are partly adopted by a grid application on
drug discovery supported by the 863 program.
• Chinese's aviation industry, AVIC, has purchased
the meta-modeling software from SCAI as a result
of Bridge experience, a training will be arranged
soon
Bridge Summary
Latest news
• The SIMM, Bridge partner, is applying a grand
project of China in new drug discovery. The
platform and technologies developed in Bridge
will be used in that proposed project
• JSI is applying a data-driven cross domain
sharing and coordination platform project from
China‘s 863 program, the aerospace application
partly developed by bridge is the application of
that proposal. The initial evaluation is positive.
Thank you!