The practical sessions can be run on ARCHER or Stampede, as for Workshop 5. You can run scripts from the workflow.iu.xsede.org machine using your existing account, or you can install ensemblemd on your own laptop.

1) On workflow.iu.xsede.org

Note, if the rp-tut.sh script is already in your .bash_profile from Workshop 5, you don't need to do the first step.

$ source /opt/tutorials/radical-tutorial/rp-tut.sh
$ virtualenv --system-site-packages $HOME/ve
$ source $HOME/ve/bin/activate
$ pip install radical.ensemblemd
$ ensemblemd-version

2) For installation on local machines, following the instructions in http://extasy.readthedocs.org/en/latest/pages/installation.html (check you have the pre-reqs)

3) Execution

All the tarballs (in the case of coco-amber and gromacs-lsdmap) and repos (gmxcoco, bida03) contain a config.json file which is predefined to run from the workflow machine on to Stampede and ARCHER. So if the users choose to run from the workflow machine, no changes are required.

If the users choose to use their local machines, there needs to be a change made. The schema value for Stampede needs to be changed to "ssh" (https://github.com/radical-cybertools/ExTASY/blob/extasy_0.2-devel/tarballs/coam-on-stampede/config.json#L11).

For today, ARCHER users should use the reservation queue R3211473