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

Computational Chemistry Resource Providers TACC CCT NCSA CCSOSC

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 ClientGC Middleware ServerHPC Resources Authentication Kerberos MyProxy SSH modules Resource specs.  into Local Batch Specs  Batch Script  Queue Submission Application Execution + Output & File Transfers inputs, resource specs. & temp. cert. transfer Kerb. & MyProxy Servers Input Preparation Molecular Editor Application Options Site Info (stat./dyn.) J2EE MySQL Site Monitors Site Preference Job Submission Resource Management File Management Remote Storage Molecular Editor + 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 *

Consulting Report Problem User Interface Further Interaction Consultant Interface Notification Notifications web Personalized Monitor Page Database Problem Form Front-line triage Consultant Monitor Page web Ticket Owner & CCs Ticket Transfer & Response Page

User Login user1 ******* Greetings, Someone has recently requested a password reset for this address at PCS. If this is not you, please contact your system administrator immediately at 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

User Submission Select Category GridChem: Operation GridChem: Job Submission Apps: Running Community: Package Input Community: Method Selection Site: CCS – UKy Site: CCT – LSU Site: NCSA – UIUC Site: OSC – OS Site: TACC -- UTx Select Category Low Medium High Urgent Select Priority

User View User’s View

Consultant View Consultant’s View

Monitoring-- extras

Monitoring User Storage HTTP HTML,PHP,… Service Login DB Batch cron Filter

Job-Status-Monitor = JSM