Notes 09 10 2014
Vivekanandan (Vivek) Balasubramanian edited this page Nov 27, 2018
·
2 revisions
- EnsembleMD Toolkit 2: Status Quo
- EnsembleMD Toolkit 2: Roadmap
- Last week's TODO items (see Notes 09 03 2014)
- CDI Group tutorial preparation
- EnMD TK slide deck: https://docs.google.com/presentation/d/1biJ6oaKos1GC6E4aHx70KT9U3Tpiz75yau5HHfiD3Zk/edit#slide=id.p
-
ExTASY: Gromacs / LSDMAP
- STATUS: Works on Stampede, not on Archer
- Vivek received valuable feedback from Jordan who tested ExTASY on Stampede. Issues were converted into tickets.
- Gromacs / LSDMap is still not working properly on Archer. TODO Vivek: work with Iain to resolve issues and install / update relevant packages.
-
ExTASY: Coco / AMBER
- STATUS: Works on Stampede, not on Archer
- Coco / Amber is still not working properly on Archer. TODO Vivek: work with Iain to resolve issues and install / update relevant packages.
- Outstanding issue with input files. TODO Vivek:* work with Ardita and Charlie to resolve the issue.
- TODO Vivek: develop a testing protocol for ExTASY.
-
EnsembleMD Tookit II
- TODO: Vivek: Implement use-cases for ExTASY A/C and G/L using the EnsembleMD II API.
- Preparing RepEx Hands-On session for CDI folks - pattern 1-4
- TODO: Antons: Implement use-cases for RepEX the EnsembleMD II API.
- Mark: current implementation doesn't cover MTMS use-cases, is conceptually regression and doesn't cover "distributed computing".
- TODO Ole: Discuss MTMS use-cases with Mark.