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GridChem Developers Conferece Project Timelines and Deliverables

GridChem Developers Conferece Project Timelines and Deliverables. Sudhakar Pamidighantam NCSA August 24, 2006. TimeLines 18-24 Months. Applications/GridChem Phase 3 Common Software (Q-Chem, Crystal, NBO, Wien2K) Grid Integration Middleware Services fully deployed

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GridChem Developers Conferece Project Timelines and Deliverables

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  1. GridChem Developers ConfereceProject Timelinesand Deliverables Sudhakar Pamidighantam NCSA August 24, 2006

  2. TimeLines 18-24 Months Applications/GridChem Phase 3 Common Software (Q-Chem, Crystal, NBO, Wien2K) Grid Integration Middleware Services fully deployed Education/Training/Outreach Update of training module for new applications/capabilities GridChem interface update for applications options  AG Seminar   Comp Chem Conference (UKy) Tutorials   Tutorial on integrating additional applications

  3. Timelines 24-36 Months Applications/GridChem Client Phase 4 Common Software MCCCS, Towhee and others Client Interface Updates for New Applications Grid Integration Update GridServices and AG Seminars Education and Outreach Epscor Conference and Tutorails AG Townhall meeting with community

  4. Application Integration • Started adding Teragrid • QMC_PACK new application available We have a starter allocation and starting to integrate the resources NCSA Cobalt G03 is ready Several applications have been already available on Co Integration work in progress on Gamess, NWChem, ADF, Amber, Cpmd, gromacs, molcas, molpro, namd and Wien2K are available to be integrated

  5. TeraGrid Applicationshttp://hpcsoftware.teragrid.org/Software/user/by_fos.php?p=0|183|#183 Abinit NCSA:cu PSC:Lemieux,bigben Amber NCSA:Cu,tun,co,Hg; PSC: Lemieux,bigben; SDSC: tg-login, datastar; TACC: lonestar Cpmd NCSA Hg, Cu, Co SDSC: Datastar DlPoly NCSA Cu,tun, SDSC:Datastar Gamess NCSA:tun,cu, PSC:lemieux,bigben; SDSC:tg-login, datastar;TACC:Lonestar G03 NCSA:cu,tun,co,hg;PSC:lemieux,bigben,Purdue:ia32cluster Gromacs NCSA:cu,tun,hg,co;PSC:lemieux;SDSC:bluegene,datastar,tg-login Jaguar NCSA:cu LAMMPS PSC:bigben MacromodelNCSA:cu Molcas NCSA:cu,co Molpro NCSA:cu,tun MPQC PSC:bigben,lemieux NAMD NCSA:co,cu,tun,hg; PSC:Lemieux,bigben; SDSC:datastar,tg-login; TACC:lonestar NBO NCSA:cu NWChem NCSA:cu,co,tun,hg; PSC:lemieux; SDSC:datastar; TACC:lonestar PMEMD PSC:lemieux QChem NCSA:Cu VASP NCSA:cu,tun,hg Wien2K NCSA:cu,tun,hg

  6. Other Teragrid Resources Usable Resources need to be determined Among these and prioritized IU Purdue NCSA ORNL Purgue PSC SDSC TACC UC/ANL http://www.teragrid.org/userinfo/hardware/index.php

  7. Applications Integration • Need for Extending Nanocad for other applications, and Add other Molecular and Crystal Editors • Templates and GUIs for other applications • Post Processing Tools for All Applications Integrate Molden, VRML browsers • Facility to upload multiplefiles • Strengthen Checkpointing and Restartablity

  8. Integrate Preprocessing Tools for Molecular Dynamics • Materials Dynamics Crystal Editors • BioMolecular Dynamics PDB Editors Topology Generators, Interaction Parameter Integration

  9. Biomolecular Dynamics • Topology Files are application dependent and require user input for each specific system • Interaction Paramaters need to be provided for default systems and users should be able to upload files if needed

  10. Application Integration Timelines • Several Applications are already deployed on hardware ( target TG Apps) • Scripts to launch these need to be created and existing scripts updated with new application specific information • Databases need to be updated for Devel and Production versions • Estimate 2 Working Days per application/per resource ( Between Sudhakar and Stelios) • We will Test this by doing one or two during the conference. • 20 Applications in 3 Months ( A Challenge?!) • Testing then needs to proceed for usability ( Will try some user guinea pigs) • User Feedback and Allocation requests will guide priority

  11. New Pre and Post Processing Tool Integration • Michael’s Group and Sudhakar’s group will do this in coordination • Scott Brozell will help in design/testing Integration of Molden Expected in two weeks with a VRML/WRL in a browser Additional tools for QM Applications need to be evaluated. ( We already discussed what needs to be extracted) [Solidify this and presentation in a breakout session]

  12. Molecular Dynamics Pre and Post Processing • GUI’s Will try incorporating existing GUIs ( http://swarna.ncsa.uiuc.edu/MDW1/MDW.cgi http://ccb.ucmerced.edu/GROMACS Others…) • Plotters • On the fly analysis when simulation is running.

  13. Timeline For Deliveries Date Middleware Application Sep 15 WS Version Current Set+Amber (Nproc Issues,Amber, Testing, External Registrant issues-Sudhakar Rion WS gaps, Kent Forms) Nov 11 WS Beta Gamess GUI release (multiple MSS access Sudhakar, MetaScheduling Rion-Chona, New Job submission panels Rion,Kailash, Sudhakar, Wien2K) Dec 20 Production release of Nov11 Version (testing framework Rion, testing, verification of functionality, Scott Qchem, Gromacs Integration Sudhakar)

  14. Timelines for Delivery March 1 Accounting, Reconcilitation with Resources 24 Month Goals, Integrate Molden, NBO Post Processing for QM Get Ready for Annotation Archiving and retrieval Sep 1 Workflow for parameters sweeps Documentation, Publication, Project Reports and Presentations, MD GUI Sep 30 Wrap up and Gear Up the next !

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