GridChem Developers Conferece Project Timelines and Deliverables Sudhakar Pamidighantam NCSA August 24, 2006

TimeLines 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

Timelines 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

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

TeraGrid Applications AbinitNCSA:cu PSC:Lemieux,bigben Amber NCSA:Cu,tun,co,Hg; PSC: Lemieux,bigben; SDSC: tg-login, datastar; TACC: lonestar CpmdNCSA Hg, Cu, Co SDSC: Datastar DlPolyNCSA Cu,tun, SDSC:Datastar Gamess NCSA:tun,cu, PSC:lemieux,bigben; SDSC:tg-login, datastar;TACC:Lonestar G03NCSA:cu,tun,co,hg;PSC:lemieux,bigben,Purdue:ia32cluster GromacsNCSA:cu,tun,hg,co;PSC:lemieux;SDSC:bluegene,datastar,tg-login JaguarNCSA:cu LAMMPSPSC:bigben MacromodelNCSA:cu MolcasNCSA:cu,co MolproNCSA:cu,tun MPQCPSC:bigben,lemieux NAMDNCSA:co,cu,tun,hg; PSC:Lemieux,bigben; SDSC:datastar,tg-login; TACC:lonestar NBONCSA:cu NWChemNCSA:cu,co,tun,hg; PSC:lemieux; SDSC:datastar; TACC:lonestar PMEMDPSC:lemieux QChemNCSA:Cu VASPNCSA:cu,tun,hg Wien2KNCSA:cu,tun,hg

Other Teragrid Resources Usable Resources need to be determined Among these and prioritized IU Purdue NCSA ORNL Purgue PSC SDSC TACC UC/ANL

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

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

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

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

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]

Molecular Dynamics Pre and Post Processing GUI’s Will try incorporating existing GUIs ( Others…) Plotters On the fly analysis when simulation is running.

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

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 !