Location:
Jackson State University
Room 122- Just Hall Science
Program Layout:
Tuesday May 9, 2017
9:00 - 9–9:15 am Welcome - Linda Hayden and Jerzy Leszczynski
9:15 - – 10:00 am Introduction to Science Gateways Community Institute - Sudhakar Pamidighantam and Linda Hayden
10:00 – 11:00 am SEAGrid Web and Desktop Portals - Sudhakar Pamidighantam
11:00 - Noon Suresh Marru Gateway Middleware Architectures: – Noon Apache Airavata – IU Remote
Noon- Science Gateway Framework – Suresh Marru (Remote from Indiana University)
Noon– 1:00 pm Lunch Break
1:00 – 2:00 pm Vince Ortiz Orbital Concepts, Propagator Methods and Novel Chemical Bonding in Anions
2:00 – 3:00 pm SEAGrid Hands On Session 1: Using simple application inputs and , using Nanocad/Jamberoo Molecular Editor and using a Gaussian and Gamess Gui and GUI for job submission
submission
3:00 – 3:15 pm Break
3:15 – 4:15 pm Jerzy Leszczynski, Computational Chemistry: New Approaches to the Old C60 Story
...
4:15 – 5:00 pm SEAGrid Hands On Session 2: Job Submission, monitoring and post processing, Using the SEAGrid Data portal, Sharing Experiments and Results
5PM – Adjourn
Results
5:00 pm Adjourn
7:00PM 00 pm Workshop Dinner: Speaker TBD
Wednesday May 10, 2017
9:00 – 10:00– 00 am Teresa Head-Gordon MolSSI Vision
10:00 – 11:00 am Yassin Jeilani: Using SEAGrid for Undergraduate Research
11:00 – Noon Deploying Resources and Applications in SEAGrid – Sudhakar Pamidighantam
Noon – 1:00 pm Lunch Break
1:00 – 2:00 pm Robert Cave NSF – Vision NSF Chemistry Programs:
2:00 – 3:00 Sudhakar Pamidighantam pm SEAGrid Science Exemplars
- Sudhakar Pamidighantam
3:00 – 3:15 Break
3:15 – 4:00 pm SEAGrid Hands On Session 3- Identify : Identify new applications from audience to be deployed
and deploy an application and Hands on: Use the application to submit a job.
4:00 -– 5:30 pm Panel Discussion – : MolSSI and student requirements and how Gateways can support them (students who have not presented should be encouraged to participate) NSF, SGCI, MolSSI participants expected – Sudhakar, Jerzy, Teresa, Suresh, Nancy, Linda, Daniel, Dr. Cave
5:30 PM- pm Adjourn
Thursday May 11, 2017
9:00 -– 11:00 am Student Requirements – : Lightning Talks from students 10 Min each from selected students: Research, Resources, Future (graduation and post-graduation) needs.
Student Presenters Include: Adonay Sissay, Hector Corzo, Juganta Roy, Tavina OFFUTT, CHRIS COPELAND, Ali Mirchi, Karun Kumar Rao and Pankaj Saha.
11:00 – 11:30 am Extension to SEAGrid – : Application Gui’sGUI’s, Jupyter Notebooks , and Workflows and Workflows – Sudhakar Pamidighantam
11:30 – 12:00 Presentation Noon Presentation of Certificates and Evaluation form fill-up
12:00 Noon – 12:15 pm Conclusion and Vote of thanks
12:15 – 1212:45 pm Lunch, Workshop Report preparation and
12:45 pm Adjourn