1. SEAGrid Science Gateway with GridChem XSEDE 15 Tutorial ST. Louis, MO 27 July 2015 XSEDE 15 Tutorial Sudhakar Pamidighantam Science Gateways Group RT-UITS Indiana University pamidigs@iu.edu

2. National Center for Supercomputing Applications

3. Grid Middleware Proxy Server GridChem System user Portal Client Grid Services Grid applicationapplication Mass Storage http:// www.nsf.gov/awardsearch/showAward.do?AwardNumber=0438312

4. SEAGrid Science Gateway Authentication Input entry Job composition Job Submission Job Monitoring Post Processing Publications

5. Applications GridChem supports divserse applications –Gaussian, GAMESS, NWChem, Castep, DMol3, Amber, Charmm, DDSCAT, Q-Espresso, CP2K, ABINIT, ABAQUS, NEK5000, Qchem Workflows with Visualization - Lammps_DS, Nek5000, Paramchem

6. GridChem User Services Allocation Request https://www.gridchem.org/allocations/comm_form.php

7. GridChem User Services Consulting Ticketing System User View

8. GridChem User Services Consulting Ticketing System https://www.gridchem.org/consult/ Consultants View

9. GridChem User Services Allocation https://www.gridchem.org/allocations/index.shtml Community and External Registration Reviews, PI Registration and Access Creation Community User Norms Established Consulting/User Services https://www.gridchem.org/consult Ticket tracking, Allocation Management Documentation, Training and Outreach https://www.gridchem.org/doc_train/index.shtml FAQ Extraction, Tutorials, Dissemination Help is integrated into the GridChem client

10. Applications Supported and Usage ________________________ Application Model ________________________ Gaussian QM/QMMM GAMESS QM/QMMM NWChem QM/QMMM/MD QChem QM/QMMM DDScat Electron Scattering AMBER MD CastepQM DMol3QM Lammps MD 596 Users, 19,474 Jobs, 9.1M XSEDE Sus (3.1M CPU Hours) used last year. More than 100 Publications, 12 Dissertations Publications: https://www.gridchem.org/papers/inde x.shtml

11. Authentication

12. Resource Status

13. GridChem Input Preparation Molecular Editor Gaussian Input Generator Script based Multiple input ingestor

14. Job Editor

15. Job Submission

16. Job Monitoring

17. Gradient Monitoring

18. Energy Monitoring

19. Monitoring QM optimization run

20. Post Processing

21. Workflow and Visualization For large memory calculations a workflow is required to use the appropriate XSEDE resource o TACC Stampede: Atomistic simulation of alumina o SDSC Gordon: Calculation of diffraction intensities + Visualization Workflow implemented through SEAGrid Science gateway o Supports a private “DS” LAMMPS build o Supports single jobID handle for multiresource job submission o Supports the development of a XML script for high throughput job submission o Compatible with parallel VisIt executions so that diffraction pattern generation is automated Workflow to run on TACC resources only

22. SEAGrid User Research NH3 on Si Surfaces CytP450 Catalysis Zeolite Chemistry Phosphinob orane percyclics Semiquino ne reactions Si Surface IR Disulfide clevage by P- Thiolate –SS interchange V in photocatal ysts PES of diphenylbutadien es FTIR of Heptanedio ne on Si

23. Acknowledgements National Science Foundation Grants Sudhakar Pamidighantam (SDCI-NMI 1032742, CRIF: CRF 0823041, SCI-0438312)10327420823041 #0954505 (Spearot - CAREER), #0963249, #0959124, #0918970 (Computational Resources); TeraGrid/XSEDE GridChem Kent Milfeld, Chona Guiang, Rion Dooley, TACC, Michael Sheetz, Vikram Gazula Uky, Suresh Marru, IU, Dodi Heryadi, Joohyun Kim, Yang Liu, Thomas Roney, Ye Fan, NCSA, Stelios Kyriakou, Scott Brozell, Jim Giuliani, OSC. Difrraction Workflows Shawn P. Coleman, Douglas E. Spearot, Department of Mechanical Engineering, University of Arkansas; Mark Van Moer, National Center for Supercomputing Applications (NCSA) Yang Wang, Pittsburg Supercomputing Center (PSC); Lars Koesterke Texas Advanced Computing Center (TACC) Luis Cueva- Parra, Auburn University Montgomery; Paula Romero Bermudez, University of Indianapolis, XSEDE ECSS. ParamChem Alex MacKerell, Kenno Vonnameslaeghe, Univeristy of Maryland, Baltimore, Adrian Roitberg, U. Florida; Ning Shen, UIUC, Remya Puthantodiyil, Narendra Polani, Michael Sheetz, Vikram Gazula U. Kentucky and Suresh Marru, Chaturi Wimalasena, Saminda Wijeratne, Lahiru Gunathilake, Marlon Pierce, Indiana University. Mark Miller, CIPRES Boris Demeler, UltraScan Warren Smith, TACC. XSEDE ECSS. Thank You!

24. Questions? pamidigs@iu.edu ॐ सर्वे भवन्तु सुखिनः Om sarvE bhavantu sukhinah May every person be happy