1. Apache Airavata: Enabling Science with Science Gateways Marlon Pierce, Suresh Marru and Collaborators SC15, Austin TX sgg@iu.edu

2. Apache Airavata: Services that Enable Science Gateways to Work Science Gateways: Community Interfaces to Supercomputers and Cyberinfrastructure sgg@iu.edu

3. SEAGrid.org is an Apache Airavata-powered gateway sgg@iu.edu

4. What is the chemistry of hydrated calcium carbonate? Bio-mineralization of skeletons and shells Geological C02 sequestration Cleanup of contaminated environments CaCO3.1H2OCaCO3.12H2O Lopez-Berganza, et al. J Phys. Chem. A(2015) sgg@iu.edu

5. CaCO 3.xH 2 O Initial guess Stampede Supercomputer TINKER Monte Carlo Molecular Mechanics (Minimize Torsional Energy in <20,000 steps) Stampede Supercomputer DFTB+ Approximate DFT-Based Comet Supercomputer Gaussian09 Ab initio Quantum Chemistry -2-3 CaCO3 Equilibrium Structures -Thermochemistry (E,H,G, etc.) -Vibrational Frequencies x=x+1 Lopez-Berganza, et al. J Phys. Chem. A(2015) SEAGrid.org enabled workflow sgg@iu.edu

6. Analytical Ultracentrifugation Data Analysis Borries Demeler University of Texas Health Science Center, San Antonio sgg@iu.edu

7. Revolution in Ultracentrifugation  New multi wavelength instruments producing 100’s of times more data. Unprecedented accuracy New Science  Supercomputers needed for analysis sgg@iu.edu

8. The UltraScan science gateway enables experimental scientists to their analyze data on supercomputers. Desktop analysis tools are integrated with the Web portal. Launch analysis and monitor through a browser UltraScan uses Apache Airavata for managing analyses on HPCs across the world.

9. sgg@iu.edu Emre Brookes, University of Texas Health Science Center, San Antonio Science Gateways for Small Angle Scattering

10. Experiment - Computation sgg@iu.edu  Fibrinogen is an important component of the coagulation cascade, as well as a major determinant of blood viscosity and blood flow  A centrosymmetric dimer made by 3 pairs of chains  US-SOMO/DMD simulations of the conformational variability for comparison to experimental data

11. GenApp generates user interfaces for the wide range of small angle scattering codes. – Python, Tcl/Tk, HTML5, Java – QT, Web Apps, iOS, Android GenApp uses Apache Airavata’s Thrift APIs to manage workflows on HPC resources. Code: http://genapp.rockshttp://genapp.rocks Example: – https://sassie- web.chem.utk.edu/sassie2/ https://sassie- web.chem.utk.edu/sassie2/ sgg@iu.edu

12. Large Eddy Simulations of Turbulent Flow Cameron Smith, Steve Tran, and Onkar Sahni Rensselaer Polytechnic Institute sgg@iu.edu

13. Direct Numerical Simulation (DNS) not practical for many engineering problems. Large Eddy Simulation (LES) models turbulence at a reasonable cost. – Lagrangian-averaged dynamic Smagorinsky model Example: flow over Aerospatiale-A airfoil with PHASTA – Static angle of attack: 13  ; Reynolds number: 2,000,000 – 75,000 core hours on TACC’s Stampede

14. sgg@iu.edu

15. PHASTA team uses Apache Airavata and the PGA to run simulations on TACC’s Stampede. Apache Airavata manages multi-stepped workflow, multiple code versions.

16. sgg@iu.edu Madhusudhan Govindaraju State University of New York Binghamton Science Gateways and Science Research on Jetstream

17. sgg@iu.edu

18. Science Gateway Platform as a Service for CIPRES and NSG Mark Miller and Amit Majumdar, San Diego Supercomputer Center sgg@iu.edu

19. Simplifies access to phylogenetics codes on powerful XSEDE resources The CIPRES Gateway: 14500+ users, 101 million core hours of XSEDE time for 550,000 jobs, resulting in 1800+ publications.

20. Easy user interface Complete set of neuronal simulation tools – NEURON, GENESIS, Brian, NEST, PyNN Democratize computational neuroscience The NSG is a simple and secure online science portal that provides access to computational neuroscience codes on XSEDE HPC resources http://www.nsgportal.org The NSG is a simple and secure online science portal that provides access to computational neuroscience codes on XSEDE HPC resources http://www.nsgportal.org Amit Majumdar (PI), Maryann Martone (Co-PI), Subha Sivagnanm (Sr. Personnel) Kenneth Yoshimoto (Sr. Personnel), Anita Bandrowski (Sr. Personnel), Vadim Astakhov UCSD Ted Carnevale (PI), Yale School of Medicine NSF Awards: ABI #1146949; ABI #1146830 sgg@iu.edu

21. Apache Airavata: Enabling Science with Science Gateways Marlon Pierce, Suresh Marru and Collaborators SC15, Austin TX sgg@iu.edu

22. “Apache” Means “Open” Join the Airavata developer mailing list, get involved, submit patches, contribute. UseGive Back sgg@iu.edu

23. XSEDE Science Gateways and Scientific Workflows at SC15 http://bit.do/ScienceGateways sgg@iu.edu