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Open Grid Computing Environments: Advanced Gateway Support Activities Marlon Pierce, Suresh Marru, Raminder Singh, Gerald Guo, Archit Kulshrestha and collaborators.
Software Description OGCE Gadget Container Google Gadget/Open Social compatible software for building Web-based user interfaces. Xbaya A visual user interface for composing, launching and monitoring workflows GFAC An application factory service for wrapping command-line tools as Web services XRegistry; Registry Gadget A service and workflow registry and its user interface Experiment Builder User interface for creating online experiments with registered workflows
Sustainability strategy: Apache Incubator for workflow suite of tools
XBaya, GFac, and supporting services.
UltraScan High Level Overview UTHSCSA Jacinto Terascale storage Web Server US LIMS MySQL DB User High Performance Computing Clusters TeraGrid TIGRE/Globus Network GridControl
Immediate Goals: Use GFAC as a replacement job submission service.
GRAM 2, 4, 5 independence
Significant effort into GRAM5 testing on Ranger.
Longer term goals
Integrate with TG information services to provide better job scheduling.
OGCE Resource Prediction Service
Support UNICORE job management.
Ultrascan (biochemistry gateway based in UT San Antonio) want to use ranger for their job submission. Ranger does not have GT4 and they don’t have GT2 adaptor and then GT5 was installed on ranger and we considered that as a better option.
Ultrascan wants to use GFAC to remove their job submission code dependency on GT4
Developed Testing harness to run different cases.
Started with small number of jobs and increased the concurrency later
Watched job behavior of the job on resource and monitored the gram log
There were lot of issue which we found from the logs and working with Globus team to fix them
Recorded all the job run data to create a google gadget to create graph for different runs on different resources.
TG Resources and patterns Version Resource Endpoint GT 5.0.2 QueenBee queenbee.loni-lsu.teragrid.org:2120/jobmanager-pbs GT 5.0.2 Ranger login5.ranger.tacc.teragrid.org:2120/jobmanager-sge GT 5.0.2 Lonestar gatekeeper.lonestar.tacc.teragrid.org:2120/jobmanager-lsf Concurrent jobs Batch Size Total jobs Job Status Pass : Fail 1 10 10 10:0 3 10 30 30:0 5 10 50 50:0 10 10 100 20:0 20 10 200 40:0 50 10 500 100:0 100 10 1000 200:0 200 5 1000 Not tested (Need allocation) 500 2 1000 Not tested (Need allocation)
There were problems with sge.pm to load system environment and user environment.
You can't load modules using Gram parameters. Ranger all the libraries are as modules and user may want to load some special module version for his job. Example is if you have different version of your code using different modules.
On Ranger user default shell is c shell and Gram runs using bash shell. This is not a problem but users need to be informed where to add user environment.
IU Personal – Suresh Marru, Marlon Pierce, Raminder Singh, Ye Fan
Gateways Area Director – Nancy Wilkins-Diehr
GridChem Team – Sudhakar Pamidigantam, Rion Dooley, Vikram Gazula & Rest of GridChem team.
Empirical ForceFields Parameterization Need Process Vanommeslaeghe et al. J. Comp.Chem 2010, 31 , 671-690 Lack of Accurate Force Fields Produce Erroneous Property Estimation
Cyberenvironments for Parameterization Computational Reference Data Generation
Molecular Force Field Cyberenvironments Parameter Initialization and optimization Workflow
Model/Reference Data Definition
Merit Function Specification
Optimization Methods Choice
Optmization Job Launcher
Update Parameter Database with new set
Paramater testing Model
Optimization Job Completed?
Paramater Sensitivity Analysis
Notification of End of Workflow
Cyberinfrastructure Layers Color Coding Dependent resource provider components Complimentary Gateway Components OGCE Gateway Components Compute Resources Resource Middleware Cloud Interfaces Grid Middleware SSH & Resource Managers Computational Clouds Computational Grids Gateway Software User Interfaces Web/Gadget Container Web Enabled Desktop Applications User Management Auditing & Reporting Fault Tolerance Application Abstractions Workflow System Information Services Monitoring Registry Security Provenance & Metadata Management Local Resources Web/Gadget Interfaces Gateway Abstraction Interfaces