# Presentation: 907451

## 
PRAGMA Application (GridFMO) on 
OSG/FermiGrid 

Neha Sharma 
(on behalf of FermiGrid group)
Fermilab

		Work supported by the U.S. Department of Energy under contract No. DE-AC02-07CH11359

- PRAGMA Application (GridFMO) on
- OSG/FermiGrid
- Neha Sharma
- (on behalf of FermiGrid group)
- Fermilab
- 		Work supported by the U.S. Department of Energy under contract No. DE-AC02-07CH11359

- 			PRAGMA 13 Workshop - September 23-25’ 2007

## Table of Contents

- Goal/People Involved
- GridFMO
- OSG
- FermiGrid
- Meeting the Requirements
- Milestones
- Monitoring Plots
- Software
- Documentation

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## Goal

- Successful run of PRAGMA application (GridFMO) on OSG/FermiGrid resources.
- Demonstration of Interoperability for job execution between FermiGrid/OSG and PRAGMA infrastructures.
- Provide feedback to technology directions of FermiGrid/OSG to better support more general interoperation in the future

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## People Involved

- Cindy Zheng - PRAGMA coordinator
- Tsutomu Ikegami & Yoshio Tanaka- PRAGMA application leads
- Neha Sharma - OSG/FermiGrid coordinator
- Steve Timm - FermiGrid Systems Administrator

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## GridFMO

- GridFMO is a Grid version of the Fragment Molecular
-       Orbital (FMO) calculation. FMO method enables a first-principle calculation of macromolecules such as proteins.
- In the FMO method, the electronic state of the whole molecule is calculated by splitting it into small fragments.
- Electronic state calculations can be performed independently (in parallel) and thus are a good candidate for grid.
- The results of these calculations are used to draw potential energy curves of proteins.

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- http://goc.pragma-grid.net/applications/FMO/FMO.html

## Open Science Grid

- OSG provides a common, shared, distributed infrastructure where resources (retained under control of the owners) are accessible to scientific applications (including services needed by the research group itself).
- The owners of the resources provide both guaranteed and opportunistic use of available compute cycles and managed storage.
- OSG interoperates with campus, regional, national and international cyber-infrastructures towards a worldwide distributed computing network for scientists, researchers, educators, and students.
- OSG Consortium currently has ~100 institutions and ~36 research and IT organizations.
- www.opensciencegrid.org

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## FermiGrid

- FermiGrid is an example of a common, shared campus infrastructure.
- FermiGrid allows VOs to submit jobs and data through a centralized interface to be dispatched to the available resources (these resources are not all directly accessible from outside).
- FermiGrid provides central services (authentication, authorization & monitoring) for all the local resources.
- 			      http://fermigrid.fnal.gov

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## FermiGrid Resources

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- Metafacility consists of various compute and storage resources at Fermilab
- Compute resources
- 	CDF
- 	CMS
- 	Dzero
-  	General Purpose Grid cluster
- 	Total ~ 9000 slots ~ 2100 worker nodes
- Storage resources
- 	Fermilab public storage- 7 TB
- 	Blue Arc (NAS) - 14.6 TB

**Notes:**
Change this to bulleted instaed of graphic. 
9000 slots/2100 w
7TB on public dcache

## FermiGrid - Current Architecture

- Server

- BlueArc

- Site Wide
- Gateway

- CMS
- WC2

- CDF
- OSG1

- CDF
- OSG2

- D0
- CAB1

- GP
- Farm

- SAZ
- Server

- GUMS
- Server

- clusters send ClassAds
- via CEMon
- to the site wide gateway

- Periodic
- Synchronization

- D0
- CAB2

- Exterior
- Interior

- CMS
- WC1

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- 		* Courtesy of Keith Chadwick (FermiGrid)

## Meeting the requirements...

| VO membership | It was decided that jobs would run under VO=GIN and group=pragma. 
GIN - Grid Interoperability Now |
| --- | --- |
| GridFMO: Application needed to be tested on environment similar to execute nodes | Fermilab off-site ssh based login account was created |
| Fermilab/Open Science Enclave: No non-kerberos logins by grid users. | Intra-node parallel execution model was used. This eliminated the need for rsh/ssh login.

Another application model was based on inter-node communication and required rsh/ssh based logins.  |
| GridFMO: Application required certain number of nodes to be available simultaneously. | Globus RSL parameter “condorsubmit” was used to request nodes which were idle at time of submission.
 |

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## Milestones

- Deadline: March 5'2007
- December 2006
-  Identified contacts
- January 2007
- Identified application (purpose and requirements),  tools etc.
- February 2007
- Fermilab Offsite user account (setup on FermiGrid)
- DN added to GUMS database
- Simple globus-job-run jobs successful
- Test GridFMO job successful
- March 2007 - June 2007
- Application run finished successfully(4-6 days@7calculations)

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## Unique VO_x0013_s on FermiGrid by Month (stacked)

- 		* Plot - Courtesy of Keith Chadwick (FermiGrid)

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## Unique VOs on OSG by Month (stacked)

- 		* Plot - Courtesy of Keith Chadwick (FermiGrid)

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## Software

- The OSG Virtual Data Toolkit (VDT) provides an integrated distribution of the underlying software components (including Condor and Globus).
- FermiGrid uses the VDT internally and contributes to its testing and evolution.
- Some components are in common with PRAGMA sites and needs.  Is this an area for further collaboration?

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- http://vdt.cs.wisc.edu/

## Documentation

- http://goc.pragma-grid.net/wiki/index.php/OSG-PRAGMA_Grid_Interoperation_Experiments
- _[http://fermigrid.fnal.gov/gin/pragma/osg-pragma-interoperability.html](http://fermigrid.fnal.gov/gin/pragma/osg-pragma-interoperability.html)_

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## Finally...

- OSG has also taken one of its applications (GISOLVE) and run this on a PRAGMA site       (rocks-52.sdsc.edu)
- We are interested in trying other applications between the two infrastructures.
- Thank you

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**Notes:**
Pt the name of exact pragma resource - where GISolve ran