Re: using relax on supercomputer -- May 29, 2015 - 11:46

Dear Lora.

I am interested in achieving the same thing on our small local computer
cluster.

I have read from
http://beagle.ci.uchicago.edu/using-beagle/

That you use Torque to submit jobs.

Have you succeeded in getting this to work with relax?

Best
Troels



2015-05-15 19:52 GMT+02:00 Lora Picton <lkpicton@xxxxxxxxxxxx>:

> 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
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