1. SEAGrid Science Gateway Supercomputing for Everyone: Gateways to Scientific Applications Tutorial Indianapolis, In 2 Nov 2015 Bloomington, In 4 Nov 2015 Tutorial Sudhakar Pamidighantam Science Gateways Group RT-UITS Indiana University pamidigs@iu.edu

3. Indiana University Apache Airavata Middleware SEAGrid System user Web Portal Desktop 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. Hands On Requirements Latest Java Runtime http://goo.gl/3q7VYB SEAGrid Desktop Client seagrid.org/jnlp/seagrid.jnlpseagrid.org/jnlp/seagrid.jnlp Some Client Instruction https://goo.gl/kKfvas Some Example Input Files http://goo.gl/7hHX1dhttp://goo.gl/7hHX1d Workshop Logins and Passwords wrk001 --- IUNov15GC001 wrk002 --- 2 ……. wrk020 --- 20

6. 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

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

8. GridChem User Services Consulting Ticketing System User View

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

10. 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

11. 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

12. Authentication

13. Resource Status

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

15. Job Editor

16. Job Submission

17. Job Monitoring

18. Gradient Monitoring

19. Energy Monitoring

20. Monitoring QM optimization run

21. Post Processing

22. 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

23. 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

24. 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!

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