Notes 09 10 2014

Agenda

• 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

Vivek

• 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.

Antons

• Preparing RepEx Hands-On session for CDI folks - pattern 1-4
• TODO: Antons: Implement use-cases for RepEX the EnsembleMD II API.

Pipeline Pattern

• 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.