Hi,
I'm working with the administrators of the super computer on UChicago's
campus (Beagle2) to get relax running on their system.
Because of the way that their system is set up, I will need to have my data
and script files in one directory and submit my job and instructions to a
queue. I can't use the gui version to implement the full analysis.
I have two questions about doing this.
1. Can I use the GUI to set everything up and then instead of starting it,
save the scripts so that I can direct them to be started in the queue, or do
I have to modify each script with a text editor?
2. When starting the full analysis with a script UI mode (which I need to do
to submit the job), the manual says you need 6 scripts, one for each
diffusion model. Does this mean that I will need to submit multiple jobs to a
queue, one for each model? If yes, would the first 5 need to be done before
the "final" is used? Or would it be possible to direct all of them to occur
in one large script?
Thanks for any input you might have!
Lora Picton
using relax on supercomputer