# General Instructions for all presenters/trainers

### Overall setup
1) [Zoom](https://cscfi.zoom.us/j/66544791501?pwd=R1FycUJQOWNYR0YrRFNMSTViMnd2UT09) for lectures and general hands-on support
2) [**(This)**](https://hackmd.io/I3V4xWFCSAiPwnMOFJSVPA) collaborative HackMD page for info & Q&A
3) [Another HackMD](https://hackmd.io/@GROMACS-LUMI/Hkf-BO4rp) for hands-on instructions

## Links
- **Zoom link** for both days: https://cscfi.zoom.us/j/66544791501?pwd=R1FycUJQOWNYR0YrRFNMSTViMnd2UT09
- You should be co-host. If not ask Atte/Alessandra
- [**Instructions for the exercises**](https://hackmd.io/@GROMACS-LUMI/Hkf-BO4rp)
- [Running molecular dynamics simulations with GROMACS on LUMI - HackMD page](https://hackmd.io/qvLmXFLCQGScOHhdjS5uQw)
- **Training materials** will be updated here after the workshop
- [CSC General GROMACS on LUMI Documentation](https://docs.csc.fi/apps/gromacs/#example-batch-script-for-lumi-single-gcd)
- [LUMI general Documentation](https://docs.lumi-supercomputer.eu/)
- Contacts for any follow-up questions: [GROMACS forum](https://gromacs.bioexcel.eu/c/gromacs-user-forum/5)
- Links to slides?

## Agenda (info from Tuesday, please edit the Q&A doc!)

### Day 1: Wednesday 24.01.2024 (times CET)

| Time | Content |
|----------|---------|
| 9:30 | Workshop Introduction (communication channels, icebreaker with HackMD, code of conduct) Atte |
| 9:40 | **LUMI Architecture** + Q/A session Rasmus |
| 10:10 | **Brief Introduction to GROMACS** + Q/A session Alessandra|
| 10:25 | _Break (15 min)_ |
| 10:40 | **GROMACS parallelization / heterogeneous/GPU algorithms** + Q/A session Szilard |
| 11:30 | _Lunch break (75 min)_ |
| 12:45 | **AMD GPU support in GROMACS** + Q/A session|
| 13:15 | **How to run GROMACS on LUMI (Slurm; batch script option)** + Q/A session Rasmus |
| 13:30 | _Break (15 min)_ |
| 13:45 | Introduction to Hands-on session|
| 14:05 | **Hands-on session**|
| 15:20 | Finish day 1|

### Day 2: Thursday 25.01.2024 (times CET)

| Time | Content |
|-------|---------|
| 9:30 | **Assessing and tuning performance of GROMACS simulations** + Q/A session|
| 10:00 | _Break (15 min)_ |
| 10:15 | **Hands-on: GPU accelerated simulations** |
| 11:30 | _Lunch break (75 min)_ |
| 12:45 | **Hands-on: Scaling GROMACS across multiple GPUs** |
| 14:00 | _Break (15 min)_ |
| 14:15 | **Hands-on: Ensemble parallelization across multiple GPUs** |
| 15:30 | Finish day 2|