National Center for Supercomputing Applications GridChem Science Gateway In Production National Science Foundation 23 May 2007 Sudhakar Pamidighantam NCSA, University of Illinois at Urbana-Champaign

National Center for Supercomputing Applications Outline GridChem: A Brief Overview Scientific Impact Resources High End Computing Systems Applications Software Middleware Infrastructure Portal/Gateway Client User Community Usage Critical Gateway Issues Future Plans

National Center for Supercomputing Applications The Big Picture

National Center for Supercomputing Applications Science Enabled Chemical Reactivity of the Biradicaloid (HO...ONO) Singlet States of Peroxynitrous Acid. The Oxidation of Hydrocarbons, Sulfides, and Selenides. Bach, R. D et al. J. Am. Chem. Soc. 2005, 127, The "Somersault" Mechanism for the P-450 Hydroxylation of Hydrocarbons. The Intervention of Transient Inverted Metastable Hydroperoxides. Bach, R. D.; Dmitrenko, O. J. Am. Chem. Soc. 2006, 128(5), The Effect of Carbonyl Substitution on the Strain Energy of Small Ring Compounds and their Six-member Ring Reference Compounds Bach, R. D.; Dmitrenko, O. J. Am. Chem. Soc. 2006,128(14), 4598.

National Center for Supercomputing Applications Science Enabled Azide Reactions for Controlling Clean Silicon Surface Chemistry: Benzylazide on Si(100)-2 x 1 Semyon Bocharov et al.. J. Am. Chem. Soc., 128 (29), , 2006 Chemistry of Diffusion Barrier Film Formation: Adsorption and Dissociation of Tetrakis(dimethylamino)titanium on Si(100)-2 × 1 Rodriguez-Reyes, J. C. F.; Teplyakov, A. V. J. Phys. Chem. C.; 2007; 111(12); Computational Studies of [2+2] and [4+2] Pericyclic Reactions between Phosphinoboranes and Alkenes. Steric and Electronic Effects in Identifying a Reactive Phosphinoborane that Should Avoid Dimerization Thomas M. Gilbert* and Steven M. Bachrach Organometallics, 26 (10), , 2007.*

National Center for Supercomputing Applications Possible H-bonds network for P450 cam hydroperoxy intermediate Suggested: THR252 accepts an H-bond from the hydroperoxy (Fe(III)- OOH that promotes the second protonation on the distal oxygen, leading to the O-O bond cleavage Nagano, S.; Poulos, T.L. J. Biol. Chem. 2005, 250, p.1668 Auclair, K.; Hu, Z.; Little, D. M.; Ortiz de Montellano, P. R.; Groves, J. T. J. Am. Chem. Soc. 2002, 124, 6020.

National Center for Supercomputing Applications The Somersault Isomerization of Model Cpd0 Robert Bach and Olga Dmytrenko, 2006

National Center for Supercomputing Applications Energy Diagram for the Concerted Non-synchronous Hydroxylation of Isobutane Energy diagram (kcal/mol) for the oxidation of the isobutane with ground state, 24a (GS-8 hydrogen bonded to isobutane). MIN-24b [model oxidant MIN-10 (PorFe(SH)O  HO) hydrogen bonded to isobutene] is not necessarily on the reaction pathway.

National Center for Supercomputing Applications Somersault Mechanism Summary for Isobutane Hydroxylation

National Center for Supercomputing Applications TetrakisDimethylAminoTitanium and its derivatives on Si(100)- 2x1 Surface: Diffusion Barrier Thinfilms on Silicon Rodrigues-Reyes and Teplyakov

National Center for Supercomputing Applications Benzylazide on Si(100)-2x1 Surface Deposition of Aromatic Moieties on Silicon for Lateral Electron Transfer Bocharov et al..

National Center for Supercomputing Applications [2+2] Cyclo Additions involving B=P Bonds Gilbert and Bachrach Dimerization Ethyne Addition Ethene Additions

National Center for Supercomputing Applications [4+2] Cycloadditions involving B=P Bonds Gilbert and Bachrach Cis-Butadiene Addition Cyclopentadiene Addition

National Center for Supercomputing Applications GridChem Resources

National Center for Supercomputing Applications GridChem Resources New Computing Systems SystemCapacity(Cpus/Cores)Capability Mercury(NCSA)1774Small/Large Parallel Runs Abe(NCSA)9600Massively Parallel Runs DataStar(SDSC)2368SharedMemory Large Runs Bluegene/L(SDSC)3456Cluster Large Parallel Runs TeragridCluster(SDSC)564Small/Large Parallel Runs BigRed(IU)1024SharedMemory Small/Large Runs BCX (UKy)1360Shared/Distributed Memory small/Large Parallel Runs

National Center for Supercomputing Applications Application Software Resources Currently Supported SuiteVersionLocation Gaussian 03C.02/D.01Many Platforms MolPro2006.1NCSA NWChem5.0/4.7Many Platforms GamessJan 06Many Platforms Amber8.0Many Paltforms QMCPack2.0NCSA

National Center for Supercomputing Applications GridChem Software Resources New Applications Integration Underway ADF Amsterdam Density Functional Theory Wien2K Linearized Augemented Plain wave (DFT) CPMD Car Parinello Molecular Dynamics QChem Molecular Energetics (Quantum Chemistry) Aces3 Parallel Coupled Cluster Quantum Chemistry Gromacs Nano/Bio Simulations (Molecular Dynamics) NAMD Molecular Dynamics DMol3 Periodic Molecular Systems ( Quantum Chemistry) Castep Quantum Chemistry MCCCS-Towhee Molecular Confirmation Sampling (Monte Carlo) Crystal98/06 Crystal Optimizations (Quantum Chemistry) ….

National Center for Supercomputing Applications Gridchem Middleware Service (GMS)

National Center for Supercomputing Applications GridChem User Services Allocation Community and External Registration Reviews, PI Registration and Access Creation Community User Norms Established Consulting/User Services Ticket tracking, Allocation Management Documentation, Training and Outreach FAQ Extraction, Tutorials, Dissemination Help is integrated into the GridChem client

National Center for Supercomputing Applications GridChem Client Download Statistics

National Center for Supercomputing Applications Users and Usage 222 Users Under 168 Projects Include Academic PIs and colleagues, graduate classes and training users (typically used in tutorials/workshops/demo sessions etc..) More than a CPU Wallhours Delivered since Jan 05 for over 5690 Individual Jobs

National Center for Supercomputing Applications Distribution of GridChem User Community

National Center for Supercomputing Applications Job Distribution

National Center for Supercomputing Applications System Wide Usage HPC SystemUsage (SUs) Tungsten(NCSA)5507 Copper(NCSA)86484 CCGcluster(NCSA)55709 Condor(NCSA)30 SDX(UKy) CCGCluster(UKy).5 Longhorn(TACC)54 CCGCluster(OSC)62000 TGCluster(OSC)36936 Cobalt(NCSA)2485 Champion(TACC)11 Mike4 (LSU)14537

National Center for Supercomputing Applications GridChem Client Enhancements New Molecular Editor JMolEditor (ANU) Integration VMD Is integrated Nanotube Generator (Tubegen) Will be available Gamess Graphical User Interphase

National Center for Supercomputing Applications Java Molecular Editor JMolEditor Three Dimensional Visual with Java 3D Intuitive Molecule Manipulation Interactive Bond, Angle and Dihedral Settings A Gaussian input generator Interface

National Center for Supercomputing Applications Nanotube Generator:Tubegen Courtesy : Doren Research Group at the University of Delaware Crystal Cell Types Output Formats

National Center for Supercomputing Applications GridChem Gamess GUI

National Center for Supercomputing Applications GridChem Post Processing IR/Raman Spectra now accessible from G03, MolPro, NWChem and Gamess Suites VCD/ROA To be Included

National Center for Supercomputing Applications GridChem Post Processing Normal Mode Viewing in 3D VRML Other Spectra With MO Integration NMR Electronic Spectra

National Center for Supercomputing Applications GridChem Usability Dynamic Information

National Center for Supercomputing Applications GridChem Usability Information on Potential Start and End Time for a given set of Job parameters Automated Resource Selection Possible Job Migration In case of dropped nodes or incomplete job Monitoring Multiple Jobs Automated Monitoring Job Output

National Center for Supercomputing Applications Implementation of GRMS resource management Service Moving toward Service based job submission eliminating gateway interfaces Infrastructure for multiple input files for single application Infrastructure for multiple inputs in High Throughput processing Integrated workflow for multi scale coupled modeling Meta-scheduling for High Throughput Processing Match Making Round-robin scheduling Preferred Host Set usage GridChem Middleware Infrastructure Implementation Currently underway

National Center for Supercomputing Applications GridChem In New Collaborations Resource Providers New Resource Providers Open Science Grid Initially for Bio-related applications (open source preferably) PRAGMA Partner sites University of Hyderabad ORNL (Could be via TeraGrid) International Partners KISTI, APAC, Daresbsry Labs

National Center for Supercomputing Applications Scientific Collaborations GridChem Extension to Molecular Sciences (Bio, Nano, Geo and Materials Sciences) (NSF Proposal) Parameter Sweep for Potential Energy Hyper Surfaces (Faculty Fellows, NCSA) Automated Parameterization of Force fields (NSF Proposal) Ab initio Molecular Dynamics (Faculty Fellows, NCSA) Education (CI-TEAM) (NSF Proposals) Multi-Scale Modeling (IACAT, UIUC )

National Center for Supercomputing Applications Some New GridChem Infrastructure Workflow Editors Coupled Application Execution Large Scale Computing Metadata and Archiving Rich Client Platform Refactorization Intergrid Interactions Open Source Distribution Open Architecture and Implementation details

National Center for Supercomputing Applications Critical Gateways Issues Science Gateways compete with business as usual for the end user research scientist No direct access to HPC systems may be possible leading to apparent lack of control for users No “End to end solutions” If part of the research needs require old ways Gateways may be avoided Learning to use Gateways should provide substantial added benefit –Cost/Benefit Issues for users Flexibility to integrate new applications as needed by community quickly is critical to keep the user community engaged