Schedule content

[eirrgang]

It would be helpful in structuring the workshop content and deciding how best to allocate remaining time if we start mocking up how we expect the workshop to flow.

Let's start by specifying the schedule / time line.

Previously discussed

10am-12pm ET for Wed June 29 and Thurs June 30.

From @peterkasson

Thoughts on what we want to call the workshop? Adaptive ensemble simulation with SCALE-MS: a first look? Something like that?

Registration

https://virginia.zoom.us/meeting/register/tJcsf-6orjopGdN0pMEgW7cLiYiUYyv7qmUU

Zoom registration, auto-sends the zoom link after registration.

Topics

0. Introduction/overview/motivation/background
1. tutorials using gromacs on MPI-backed SCALE-MS (i.e. https://github.com/SCALE-MS/workshop/commit/8c5d6c7e509d8d2e7ca39b82d133b2836536dd6d),
2. demos or potentially tutorials of RP-backed SCALE-MS (i.e. https://scale-ms.readthedocs.io/en/latest/invocation.html#module-scalems.radical), and
3. possibly some content from Michael's group (i.e. https://github.com/wehs7661/EEXE_experiments.git). The hope will be to have a LAMMPS tutorial as part of the second workshop.

[eirrgang]

Possible itinerary

Wednesday

• Introduction and overview (up to 30 minutes) - @peterkasson
• Quick start with workshop materials: Docker, etc (15 minutes)
• Run Example 01 and discuss (30 minutes)
• Discuss custom functions in fold.py, and preview of Thursday (30 minutes)
• Q&A (15 minutes)

Thursday

• Review Wednesday (15 minutes)
• Discuss looping and dynamic work. Run and discuss fs-peptide.py (45 minutes)
• Demo: scalems on RP (30 minutes)
• Q&A (20 minutes)
• Wrap-up (10 minutes) - @peterkasson again?

Option

Pending @wehs7661 , we can bump an arbitrary amount of fold.py material and Q&A from Wednesday to Thursday to allow for some first-day demo content.

[eirrgang]

Some notes from today's coordination meeting:

For tutorial

• Try to have complete and effective docs for local installation, but it is okay to focus on Docker as the robust and reproducible guideline.
• Try to have clear references for alternatives, like cloud-based docker.
• Send some notes at least 24 hours ahead of time for getting set up with Docker!

For demo

• pre-record a video, just in case.
• try to use an HPC job (frontera?)
• have Docker-based smaller-scale version ready for more interactive presentation.

[eirrgang]

@wehs7661 will record a video of his program running with a talking walk-through of what it is doing. We'll see if that seems like effective content and how long it is, and figure out where to put it.

@peterkasson will send @wehs7661 some inspiration.

[eirrgang]

Moved to hackmd. See slack channel for link.