<WESTPA 2.0: Tutorial help>

[Praveen Ranganath Prabhakar]

Dear WESTPA community, 

Hope you are doing well. We have been trying to implement the tutorial from the latest stable release using westpa 2. The tutorial we are trying is the NTL9 system (Tutorial 3.3). On running the initialization (init.sh) we are getting the below error (from pcoord.err). We are using a slurm cluster. It would be great if anyone could help resolve this. 

mktemp: option requires an argument -- 'p'

Try 'mktemp --help' for more information.

/mnt/sdceph/users/aojha/ntl9/westpa_scripts/get_pcoord.sh: line 12: /wsdata.txt: Permission denied

cp: cannot stat ‘/mnt/sdceph/users/aojha/ntl9/istates/1/3’: No such file or directory

Error: 'parent.rst7': No such file or directory

Error: Could not set up input trajectory 'parent.rst7'.

        1 errors encountered reading input.

Error: Error(s) occurred during execution.

~                                            

Best, 

Praveen

[Leung, Jeremy]

Hi Praveen,

Thank you for testing out WESTPA and the tutorials.

For tutorial 3.3, you do not need to run init.sh. The WE simulation is setup so it's almost complete, so running "init.sh" would actually overwrite everything you downloaded by running ''pull_sample_data.sh". 

In the case where you really are trying to restart the simulation from scratch (do note this will likely take days to reach the same point as the sample files), you will need to define the space/location `$TEMPDIR_ROOT` where temporary files will be written. You will have to define it here in env.sh: https://github.com/westpa/westpa2_tutorials/blob/main/tutorial-3.3/env.sh#L13. It's likely different for each cluster. Because the system was unable to create a temp space (first line in your error messages), it likely lead to the cascading effects where it couldn't write/find files (the rest of the errors).

Hope this helps!

Regards,

Jeremy L.

--
Jeremy M. G. Leung
PhD Candidate, Chemistry
Graduate Student Researcher, Chemistry (Chong Lab)
University of Pittsburgh | 219 Parkman Avenue, Pittsburgh, PA 15260
jml...@pitt.edu | [He, Him, His]

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