1. EGEE-II INFSO-RI-031688 Enabling Grids for E-sciencE www.eu-egee.org EGEE and gLite are registered trademarks INFSO-RI-508833 Enabling Grids for E-sciencE The Wisdom Environment Vincent Bloch CNRS-IN2P3 ACGRID School Hanoi (Vietnam) November 8th, 2007 Credits: Jean Salzemann

2. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 2 WISDOM initiative WISDOM initiative aims to demonstrate the relevance and the impact of the grid approach to address drug discovery for neglected and emerging diseases. First achieved experiences: –Summer 2005: Wide In Silico Docking On Malaria (WISDOM) –Spring 2006: Accelerate drug design against H5N1 neuraminidase –Winter 2006: Second data challenge on Malaria Partners: –Grid infrastructures: EGEE, Auvergrid, TWGrid, EELA, EuChinaGrid, EuMedGrid –European projects: Embrace, BioinfoGrid, EGEE –Institutes and association: Fraunhofer SCAI, Academia Sinica of Taiwan, ITB, Unimo University, LPC, CMBA, CERN-ARDA, HealthGrid

3. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 3 Challenges for high throughput virtual docking Example: data challenge against H5N1 NA 300,000 Chemical compounds: ZINC & Chemical combinatorial library Target (PDB) : Neuraminidase (8 structures) Millions of chemical compounds available in laboratories In vitro high Throughput Screening 1$/compound, nearly impossible Molecular docking (Autodock) ~100 CPU years, 600 GB data Data challenge on EGEE, Auvergrid, TWGrid ~6 weeks on ~2000 computers In vitro screening of 100 hits Hits sorting and refining

4. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 4 Issues for the grid-enabled high throughput virtual docking Computer-based in-silico screening can help to identify the most promising leads for biological tests –Involve whole databases (ZINC) –reduces the cost of trail-and-error approach In silico docking is well-fitted for grid deployment –CPU intensive application –Huge amount of output –Embarrassingly Parallel Issues of a large scale grid deployment –The rate of submitted jobs must be carefully monitored –The amount of transferred data impacts on grid performance –Grid process introduces significant delays –Licensed software requires licenses distribution strategy on grid

5. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 5 Grid tools used during the data challenges WISDOM –a workflow of grid job handling: automated job submission, status check and report, error recovery –push model job scheduling –batch mode job handling –http://wisdom.eu-egee.frhttp://wisdom.eu-egee.fr DIANE –a framework for applications with master-worker model –pull mode job scheduling –interactive mode job handling with flexible failure recovery feature –http://cern.ch/dianehttp://cern.ch/diane

6. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 6 Grid components interacting with WISDOM The WMS: –The user submits jobs via the Workload Management System –The Goal of WMS is the distributed scheduling and resource management in a Grid environment. –What does it allow Grid users to do?  To submit their jobs  To get information about their status  To cancel them  To retrieve their output –The WMS tries to optimize the usage of resources as well as execute user jobs as fast as possible

7. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 7 WMS Components WMS is currently composed of the following parts: User Interface (UI) : access point for the user to the WMS Resource Broker (RB) : the broker of GRID resources, responsible to find the “best” resources where to submit jobs Job Submission Service (JSS) : provides a reliable submission system Information Index (BDII) : a server (based on LDAP) which collects information about Grid resources – used by the Resource Broker to rank and select resources Logging and Bookkeeping services (LB) : store Job Info available for users to query

8. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 8 Grid components interacting with WISDOM DMS: Data Management system –The user can store files on the grid through the DMS. –The goal of the DMS is to virtualize data on the grid and guarantee security integrity, and reliability of the data –What it allows Grid users to do:  Copy Files on the Grid  Register files on the Grid with a logical name  Store and manage metadata related to a file  Replicate files on the Grid  Delete files on the Grid  Retrieve files from the Grid

9. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 9 DMS Components LFC (LCG File Catalogue): –It is used to register files on the grid –LFC provides functionalities to give logical names to files and organize them in directories GridFTP: –Low level file transfer protocol –Secured and reliable AMGA: –It is an grid interface for relational databases –Can be used to store medata –Can be used as a file catalogue

10. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 10 other components interacting with WISDOM VOMS (Virtual Organisation Membership Service) –Store information concerning VO and roles FlexLm floating licenses server Web Portals –Can be used to visualize statistics or results Remote Database Servers –Can be used to store some information remotely (results, metadata etc..)

11. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 11 WISDOM technology WISDOM has been specifically developed around EGEE middlewares (LCG-2.7, Glite). It uses a Java Multithreaded submission Engine Main scripts are written in perl Job-related scripts in written shell script (bash) Future environment will include – Web Services technology (WS-I profile) –Java and Python AMGA clients –All the code written in Java –Security and fine-grained ACLs

12. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 12 2 main scripts: –wisdom_submit:  submits the jobs with a java multithreaded submission engine  stores the job ID and command lines and store them in a database. –wisdom_status:  checks the status of jobs regularly  handle the resubmissions of failed, aborted and cancelled jobs.  reads the IDs from wisdom_submit database  stores the job IDs in a table to prevent crushing wisdom_submit files, along with other parameters: job number a submission job status (unsubmitted, submitted, done) job submission count.  The process will loop until all the jobs of the instance are not finished. WISDOM ENVIRONMENT (1/2)

13. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 13 WISDOM ENVIRONMENT (2/2) Several Features: –No input and output sandboxes in jobs.  All the target files, ligands and software are copied dynamically from the SE to the WN to unload the RB i/o.  FlexX outputs and Grid outputs are saved on several SEs through LFC and GridFTP –Jobs JDL and scripts are generated just before any submission  to take the wisdom.conf modifications into account (CE and RB black lists, job submission frequency)  are deleted afterward to save disk space. –Dynamic insertions of docking results and statistics in databases which allow real-time visualisation of the DC status. –wisdom_status can be stopped at any given time and restarted: it saves its own memory environment, so it can be restarted after a crash.

14. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 14 Instance Definition The instance is a set of jobs regrouped accordingly to different criteria. The instance is unique, and has its own name The instance is submitted entirely on the grid, then it is followed up The instance name is by default: Instance’s jobs are called after the instance name: J

15. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 15 WISDOM deployment GRID Grid services (RB, RLS…) Grid resources (CE, SE) Application components (Software, database) installation InstallerTester Test the grid wisdom_execution Workload definition Job submission Job monitoring Job bookkeeping Fault tracking Fault fixing Job resubmission Set of jobs User Collection Accounting data Superviser Web site database License server

16. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 16 WISDOM Integration example DMS/GFTPDMS/GFTP User Interface HealthGrid Server Web Site WMS SEsCEs &WNs User Interface Wisdom_submit Wisdom_status WMS Submits the jobs Checks job status resubmits CEs &WNs FlexX job SEs Structure file Compounds file inputs outputs Output file Web Site WISDOM DB Output DB Docking information Statistics FlexX Statistics Flexlm server Flexlm server Flexlm server

17. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 17 Environment architecture (1/2) wisdom.conf –the file that define the configuration of the instance wisdom_submit.sh –the execution script that launch the instance submission wisdom_submit.pl –the perl script of the execution process which submits the instance wisdom_status.sh –the execution script that launches the instance status checking wisdom_status.pl –the perl script of the status checking

18. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 18 Environment architecture (2/2) bin/flexx.sh (the flexx script that is run by the jobs) bin/mt-job-submit (the execution script of the multi-threaded submission engine) bin/MTJobSubmitter.jar (the jar file of the multi-threaded java submission engine) bin/checkit.sh (a script used at the end of jobs to check the status of the job and store everything on the grid) bin/lfc_env.sh (a script to set up the environment variables for LFC) input/ /db_urls* ( there are several files, 1000, 2000, 3000, 4000… each of these files has the sfn of the database subsets replica. It is used in case of failure of the LFC server). edg_wl_ui_config/* (this directory hold all the configuration files of the resource brokers) Files need to be edited accordingly to the application and the VO!

19. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 19 Simplified grid workflow for WISDOM StorageElement ComputingElement Site1 Site2 StorageElement User interface ComputingElement Compounds database Parameter settings Target structures Results Statistics ResourceBroker Software WISDOM production system Jobs Subsets

20. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 20 WISDOM and Security Instances are submitted by a given user –All the jobs of the instance are belonging to the same user –Resources are dependant on the user’s VO Outputs files –Stored on the VO storage elements and register with the VO LFC. –If LFC is failing, files are stored on the VO writable directory on a given storage element This implies that: Users must follow-up the execution, and need to renew their proxy if necessary Files stored, are, a priori, available to all the VO members

21. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 21 The new environment Web Services Interface – better interoperability –Everything is controlled through a few set of operations (no more modification of the files are required) Dynamic storing/querying of the results and jobs information on the Grid using AMGA metadata management system Improved fault tolerance Improved flexibility –New applications can be deployed more easily –As well as corresponding data Secured and multi-user

22. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 22 The new environment Entirely developed using Java –No need to use text files to send information between the submission and the monitoring of the jobs –Improved fault tolerance –Improved flexibility –New application easier to deploy Improved monitoring of the grid resources –Uses its own ranking based on BDII information –Takes into account the number of jobs submitted to the sites to avoid overloads (the jobs are sent where the free CPUs are) –Takes into account the jobs failures and failing reasons (the “bad” sites are penalized)

23. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 23 The new environment Uses AMGA for jobs and data monitoring –Improved monitoring and statistics –Dynamic storage and query of the data and results –Allows “Pull Model” Web Services Interface –Better interoperability –Ease the access to the environment: everything is controlled through a few set of operations

24. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 24 New environment process Retrieve BDII information concerning the CE (number of CPUs, free CPUs,…) Define a workload according to the CE information Initialize the voms proxy Generate the jobs JDL Submit the jobs using multithreaded submission Until all the jobs are successful: –Check the status of the jobs using multithreaded check –Resubmit jobs if needed –Re-initialize voms proxy if needed –Update instance information in AMGA

25. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 25 New Environment Architecture

26. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 26 hits hits_id rank simulation_id energy_level run mean_energy Cluster_count simulation dlg_file simulation_id Target_id Ligand_id Histogram_file file coordinates_blob hits_id ligands Ligand_id Library_id name pdbq_file mass psa logp donor acceptor Logd7_4 ring rb far atoms refra library Library_name library_id target name Target_id pdbqs maps 1,1 1,n 1,1 1,n 1,11,n 1,1 1,n project description Project_id Program_name Program_version Program_options Project_id 1,n 1,1 coordinates_file Agent_id job Result Database Schema (autodock)

27. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 27 Monitoring schema

28. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 28 Pull Model Instead of sending a task with the job, the job retrieve a task from the task database while running The job performs tasks as long as it is running Pros: –No need to define a workload before the job submission –No need to have all the jobs running –When a job fails, only the last task need to be recomputed Cons: –Need to store the results on the fly –No access to the output sandbox –Retrieving a task can increase the job overhead

29. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 29 Questions?