Web Portals, Expert Systems and
Integration of Grid-enabled HPC
Applications
Robert Allan
e-Science Centre and UK Grid Support
Centre, Daresbury Laboratory
22nd October 2001
CLRC Web Portals
Portals
Original Key Challenges
Accessibility
Access to Grid resources from desktop and familiar environments.
Increase usability of applications to widen HPC community. Development
of HPCGrid, Data and Visualisation Portals.
Resource Discovery
Seek out appropriate resources with the required software installed
Distributed Management and Accounting
Register users, install applications, implement charging/ accounting
mechanisms.
Security
Who can have access to what ? Authenticate users via peer review and
inform local system managers. Provide X.509 certificates.
Common interface to Data repositories
common meta-data and query interface,
Advanced Visualisation Tools
GUI and Visualisation for multi-dimensional data structures
Integrated Architecture
Making the Grid Persistent
Web Services model ?
and Pervasive!
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CLRC Web Portals
22nd October 2001
CLRC Web Portals
HPCGrid
What we have done ?
Installation of Globus and Condor on a small testbed at Daresbury:
Similar testbeds at other HEC sites (Manchester, Edinburgh, RAL)
User Guides: “Globus Guide”, “Portal Guide”, “Globus Evaluation Report”
Architecture papers: “Accounting and Billing for the Grid”, “HPCGrid Portal
Architecture”, “Integrated CLRC Portal Architecture”, “UK Skeleton Grid”
Installation of Apache server, Perl and CGI s/w for Portal development
Evaluation of HotPage and GridPort from SDSC, Java CoG kit from Argonne
and GPDK from NCSA
HPCGrid Portal: http://esc.dl.ac.uk/HPCPortal
Web pages: http://www.e-science.clrc.ac.uk
EPSRC has an extensive range of HPC applications
Will need Grid middleware beyond the “data grid” model. Aim to develop
domain-specific Problem Solving Environments similar to ECCE.
22nd October 2001
CLRC Web Portals
Daresbury Grid Testbed
IBM PPC (AIX,
MyProxy, server)
IBM PPC cluster
(4xPPC, AIX, Web
server)
Beowulf1 (32xPII,
Linux, PBS)
SP (48xPower, AIX,
Loadleveler)
LoadLeveler
Loki (64xAlpha, Linux, PBS)
Globus
Condor
Condor
SUN cluster (2xUltra,
Solaris, GIIS server)
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CLRC Web Portals
Collaborations
USA
SDSC (Reagan Moore, Mary Thomas) SRB, HotPage and GridPort
Argonne (Steve Tueke, Gregor von
Laszewski) - Globus
NCSA and NLANR (Randy Butler, Doru
Marcusiu) - GPDK, ClearingHouse and
distributed resource management
Oak Ridge (Al Geist) - parallel
applications
USC (Carl Kesselman) - Globus
Europe
Regional Centres
U. Portsmouth (Mark Baker) clusters, Grid and Portals
U. Salford (Nick Avis) visualisation and VR
U. Lecce, Italy (Giovanni Aloisio)
- GRB, Web portals
ZIB Berlin - Meta-computing and
visualisation
Pittsburgh Supercomputing Center parallel applications
Pacific Northwest National Laboratory
(Karen Schuchardt) - problem solving
environments (ECCE)
22nd October 2001
+ many others! e.g. EuroGrid,
DataGrid, DataTAG...
CLRC Web Portals
Security - Based on GSI
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GSI (Globus) used for user-authenticated connections:
– allows for transparent access to Grid resources through
Globus infrastructure
– provides feature-rich toolkit for developer to access the
different platforms in an abstract way
– API to Globus toolkit rather than specific architecture
Single login to Portal provides access to all Grid resources
Users must have a digital certificate signed by a known
Certificate Authority (CA) ca@grid-support.ac.uk
– Accounts for UK e-Science and GridPP users may be
obtained via an on-line Web forms in the future, currently
uses Globus tools and e-mail
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CLRC Web Portals
MyProxy Server
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•
•
Repository for proxy credentials
uses GSI delegation mechanism
Secure server
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CLRC Web Portals
SDSC Grid Portal Toolkit
(GridPort)
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•
•
•
SDSC are generalising HotPage infrastructure into a re-usable toolkit
Developing multiple components/APIs:
– Portal services
– Portal developer API (Perl/CGI, Java in version 2)
– User API (www)
Toolkit will facilitate connectivity to the computational Grid
infrastructures by providing middle-tier layer to Grid services e.g.:
• Globus, Legion
• Apples, NWS
• Other tools just need Perl/CGI interfaces/wrappers
Portals Services can be based on
– Application runs on SDSC portals and Web servers
– Apps run on local webserver, and use portal services
– Sites can run own portal services by installing GridPort toolkit
• Key advantage: automatically hook into Grid
22nd October 2001
CLRC Web Portals
SDSC Grid Portal Toolkit
(GridPort)
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•
Current application development efforts include:
– Pharmacokinetic Modeling: the development of algorithms used
to model drug behaviors in human systems
– GAMESS: Computational 3-D molecular modeling/ visualization
tool
– National Biomedical Computation Resource - Cardiac Physiology
– Tomography (Ellisman, Haddida-Hassan)
Key goal: application development based the GridPort toolkit is a task
that can be done by general users
– toolkit will allow users to create own web pages
– run web pages on home system
– facilitates development of applications by the user:
• simple web technologies such as HTML, JavaScript and
Perl/CGI (XML)
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CLRC Web Portals
HPCGrid uses NPACI HotPage
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•
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HotPage initiated by Jay Boisseau (now at U. Texas) in 1987
– before term “portal” was popularised - nevertheless it is a user
portal for monitoring comput resources
– Expanding to include applications, etc.
HotPage makes performing most computational tasks easier, thus
increasing effectiveness of scientists:
– Initial target is individual user or small application
– Scaleable and customisable
HotPage software is highly portable:
– incorporation of other Grid toolkits and applications typically
requires only an interface script (includes object-based services)
Design philosophy of the HotPage is similar to the "bag of services"
model adopted by the Globus project:
– HotPage Web sites can use any subset of features, provided that
the required infrastructure is running on the system (server, perl)
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CLRC Web Portals
HPCGrid Services Portal
Portals can simplify:
User session management
Computational batch services
How to specify the target
hardware
How to deploy user code on
target
Availability of licenses on
demand
Need:
• Observation/ Expt. instrument access
• Visualisation and VR
• Link to resource-brokering middleware
• Link to accounting middleware
Data access
Choose appropriate centre or
cache
Validity of data
Some technology inherited
from Web
Self-describing data formats
for inter-disciplinary projects
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CLRC Web Portals
HotPage Architecture and
Implementation
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•
•
HotPage is based on simple commodity Web technologies:
– Interface based on infrastructure provided by World Wide Web,
rather than command line or application such as a Java applet
• Key requirement: HotPage runs anywhere, on any browser
– Web interface is common, well understood, and pervasive
Simple to implement, support, and develop:
– HotPage scripts will run on any system capable of supporting a
Web server, Perl, CGI, and SSH connections to remote hosts
• key advantage to Perl: it runs on most systems (including
CRAY)
– SSI and JavaScript used to add dynamic features
– Requires secure encryption through the SSL protocol (HTTPS)
Ease of Use
– Simple to learn, and once learned, the tools run the same way for
all HPC systems.
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CLRC Web Portals
HotPage Information Services
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•
Designed to provide a user-oriented interface to Grid resources and
services
– on-line documentation, static informational pages, and links to
events within a virtual organisation (Grid), including basic user
information such as
Simple tools:
– Application search, systems information, batch script generator
– Status bar: live updates of operational status and utilisation of all
compute resources
– Machine Usage: displays summary of machine status, load, and
batch queues
– Batch Queues: displays currently executing and queued jobs
– Node Maps: displays graphical map of how running applications
are mapped to nodes
– Network Weathering System: provides connectivity information
between a user’s local host and grid resources
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CLRC Web Portals
HotPage Services Schema
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CLRC Web Portals
HPCGrid Resource Information
Uses HotPage
software from SDSC
Augmented with
Globus GIIS and
GRIS search
interfaces
Access to
information on Grid
systems accessible
from chosen GIIS
server (“micro-Grid”
or “meso-Grid”)
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CLRC Web Portals
Interactive Services
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•
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Interactive services are those that enable users access to accounts
on resources
Secure access to compute and storage resources:
– Single entry point to all Grid resources on which a user has
accounts/allocations
– Requires login/authentication
– Multiple grid services and toolkits can be used
Menus allow user to perform common Unix tasks:
– submit, monitor, and delete jobs in queues
– view output
– compile and execute code
– manipulate and view files, navigate through file systems
– use system commands: chmod, mv, ls, cat, mkdir, cp, rm
– perform file transfer:
– manage accounts and allocations
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CLRC Web Portals
HPCGrid/ GridPort
Interactive Services Schema
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CLRC Web Portals
HPCGrid/ GridPort
Overall Architecture
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CLRC Web Portals
HPCGrid Active Grid Services
Web-based
interfaces to
generic Grid
services using
the Globus C API
• Login/ logout
• file movement
• temporary
workspace
• job submission
• user profile
management
Compare to
commercial Web
services for B2B
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CLRC Web Portals
DataPortal Architecture
XML wrapper
Common metadata
catalogue
database
22nd October 2001
CLRC
DataPortal
Server
XML wrapper
Local metadata
Local data
Facility 1
CLRC Web Portals
Data Server Architecture
USER
Key:
User input
interpreter
Query
Generator
User output
generator
Response
Generator
XML Parser
pre-set
XSL
Script
Internal
http
module
XML Schema
External
agent
Central
metadata
repository
22nd October 2001
XML
File
XML
File
Wrapper for
other
Catalogues
Ascii file
CLRC Web Portals
Architecture for integrating
existing Catalogues
DataPortal
Server
XML Wrapper
Request file(s)
Key:
Internal
Internal
Internal
ANSI or
SQL
RAS SQL
Response
Generator
SQL input
translator
Http
XML
Http
SQL
XML output
generator
module
Local
Metadata
Catalogue
22nd October 2001
RasDaMan
SRB
External
External
agent
agent
CLRC Web Portals
Possible Integration of SRB
RasDaMan
BADC
Key:
DataPortal
Internal
In
Internal
two-way
SRB Server
MCAT
External
two-way
module
SRB Agent
SRB Agent
SRB Agent
SRB Agent
External
agent
DB2, Oracle, Illustra, ObjectStore
-
HPSS, Unitree
-
Unix, ftp
Ongoing work
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CLRC Web Portals
CLRC Metadata example
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE CLRCMetadata SYSTEM "clrcmetadata.dtd">
<CLRCMetadata><MetadataRecord metadataID="N000001">
<Topic>
<Discipline>Chemistry</Discipline>
<Subject>Crystal Structure</Subject>
<Subject>Copper</Subject>...
<Experiment>
<StudyName>Crystal Structure: Copper : Palladium: :complex: 150K ...
<Investigator><Name><Surname>Porter...<Institution>University of Peebles
...
<Funding>EPSRC ...
<TimePeriod><StartDate><Date>21/04/1999….
<Purpose><Abstract>
To study the structure of Copper and Palladium co-ordination complexes at a 150K.
<DataManager><Name><Surname>Teat...
<Instrument>SRS Station 9.8, BRUKER AXS SMART 1K...
<Condition>...Wavelength...<Units>Angstrom...<ParamValue>0.6890...
<Condition>…Crystal-to-detector distance<Units>cm...<ParamValue>5.00...
<AccessConditions>The user has to be one of: Prof. F. Porter….
22nd October 2001
CLRC Web Portals
Integrated Portal Architecture
Design for CLRC Portals using Globus and Web Services
Data Systems
DataPortal
GSI
Web Services
Web Services
GridFTP
HPCPortal
Web Services
HPC Systems
Globus
22nd October 2001
Visualisation
Working with GGF Grid
Computing Environments
Research Group
CLRC Web Portals
Current Portal Work
Improved user and session profiles
Persistant and pervasive Grid computing using cookies and server-based
“desktop” file structure. Access from anywhere.
Expert system
Introduce domain-specific knowledge to guide users through decisions as
part of the data production and analysis process
Data management
Access to data services via integration with Data Portal and/ or SRB
Application-specific GUI and post-processing visualisation tools
Plug-in or run as a remote process ?
Client-side services using Java
What additional functionality can be used ?
XML schemas for services and events
There is unlikely to be ever just one Web programming standard, so Portal
services need to interact and exchange information
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CLRC Web Portals
Long-term Challenges (1)
Portability/ mobility of applications for a heterogeneous distributed environment
need to promote standard-adhering and portable/ re-usable codes using
state-of-art methods with good performance
Check-pointing, restart and job migration (e.g. LSF, Condor)
Locate “best”/ cheapest service provider - open market ?
possible problems with scientific integrity, other countries may provide
cheaper. Increasing need for high-end funding.
Data storage and movement, must include experimental and archive data
combine data with XML interface and metadata descriptions. Implement
data searching, fusion and mining tools.
22nd October 2001
CLRC Web Portals
Long-term Challenges (2)
Development of new algorithms to “de-couple” traditional schemes
this includes algorithms which do not have strict update dependency…
May be a route to evolving highly scaleable algorithms for applications
both on the Grid and HEC systems.
Can networks cope with required traffic ?
need QoS ? Visualisation and collaborative working needs higher
bandwidth.
Intelligent Problem Solving Environments
Expert systems encapsulate scientific domain knowledge for novices.
22nd October 2001
CLRC Web Portals
Publications and URLs
Publications
R.J. Allan “Survey of Computational Steering, Meta-computing and
Network Information Tools” DL-TR-99-002 (Daresbury Laboratory, 1999
and 2000)
UKHEC “Grid-based High Performance Computing” (2000)
UKHEC “A Review of UK HEC Grid Infrastructure: State-of-the-art and
Next Steps” (2000)
R.J. Allan et al. “Evaluation of Globus and associated Middleware”
(CLRC, 2001)
R.J. Allan et al. “A Globus Developer’s Guide” (2001)
R.J. Allan “Developing a Web Portal for the Computational Grid” (2001)
URLs
www.ukhec.ac.uk
www.dl.ac.uk/TCSC/UKHEC/GridWorkshop
www.dl.ac.uk/TCSC/UKHEC/WG
www.dl.ac.uk/TCSC/HPCI/reports.html
www.grid-support.ac.uk
www.e-science.clrc.ac.uk
22nd October 2001
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