GridChem-- User Support Kent Milfeld milfeld@---------- Supported by the NSF NMI Program under Award #04-38312 Oct. 10, 2005.

GridChem-- User Support

Kent Milfeldmilfeld@----------

Supported by the NSF NMI Program under Award #04-38312 http://www.GridChem.org

Oct. 10, 2005

Computational Chemistry Resource Providers

TACCCCT

NCSA

CCS OSC

The Big Picture

Computation Chemistry Grid (CCG)“GridChem”

• A collection of “grid-enabled” resources to routinely run chemical physics applications

• Integrates a desktop environment into an infrastructure for a specific community of users– comp. chemists with large/small scale needs– experimental chemists who occasionally need

simulation capabilities to verify experimental results

• Establishes a distributed infrastructure for open scientific research– a virtual organization

3-tier Architecture

GridChem Client GC Middleware Server HPC Resources

Authentication

KerberosMyProxySSHmodules

Resource specs. into Local Batch SpecsBatch Script Queue Submission

Application Execution +Output & File Transfers

inputs, resource specs. & temp. cert. transfer

Kerb. & MyProxyServers

Input PreparationMolecular Editor

Application OptionsSite Info (stat./dyn.)

J2EE

MySQL

Site Monitors

Site PreferenceJob Submission Resource

Management

File Management

RemoteStorage

MolecularEditor +Visualization

User See Two-Tier Architecture

Infrastructure (now)• Server, GridChem Client*

– MyProxy (X-500 Certs), Kerberos (Security)– CGI Scripts GSI

( for Data Movement & Job Launch)

• Job Monitoring– Perl filters, MySQL

• Support– PCS, Portable Consulting Service

• EOT– OSU

*

ConsultingReport Problem

User Interface

Further Interaction

Consultant Interface

Email Notification

Email Notification

Notifications

web

PersonalizedMonitorPage

Database

Problem Form

Front-line triageConsultantMonitorPage

web

Ticket Owner& CCs

TicketTransfer &ResponsePage

User Login

user1

*******

Greetings,

Someone has recently requested a password reset for this email address at PCS. If this is not you, please contact your system administrator immediately at [email protected] to resolve this issue. Include [URGENT GridChem PCS Password Problem] in the subject line.

Your user name is:

user2

Your newly generated password is:

8W)-2f(E

For security reasons, we recommend logging into PCS as soon as possible and changing this new password to one of your choosing.If you have any questions, please use PCS at www.gridchem.org/consult.

User Submission

Select CategoryGridChem: OperationGridChem: Job SubmissionApps: RunningCommunity: Package InputCommunity: Method SelectionSite: CCS – UKySite: CCT – LSUSite: NCSA – UIUCSite: OSC – OSSite: TACC -- UTx

Select CategorySelect CategoryLowMediumHighUrgent

Select Priority

User View

User’s View

Consultant ViewConsultant’s View

Monitoring-- extras

Monitoring

User

Storage

HTTPHTML,PHP,…

Service

Login

DB

Batchcron

Filter

Job-Status-Monitor = JSM