Location:
Jackson State University
Room 122- Just Hall Science
Program Layout:
Time Zone: Eastern Time
Tuesday May 9, 2017
9:00 – 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: Apache Airavata – IU Remote
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, using Nanocad/Jamberoo Molecular Editor and using a Gaussian and Gamess GUI for job 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
5:00 pm Adjourn
7:00 pm Workshop Dinner: Speaker TBD
Wednesday May 10, 2017
9:00 – 10:00 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 pm SEAGrid Science Exemplars - Sudhakar Pamidighantan
3:00 – 3:15 Break
3:15 – 4:00 pm SEAGrid Hands On Session 3: 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 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
11:00 – 11:30 Extension to SEAGrid – Application GUI’s, Jupyter Notebooks and Workflows – Sudhakar Pamidighantam
11:30 – 12:00 Presentation of Certificates and Evaluation form fill-up
12:00 – 12:15 Conclusion and Vote of thanks
12:15 – 12:45 Lunch, Workshop Report preparation
12:45 pm Adjourn