[CP2K-user] [CP2K:21652] Re: Changing project name iteratively | CP2K/SLURM Automation

[Michela Benazzi]

Hello everyone,

I have tried to submit restart files without changing the project name. I 
was hoping that, as I understood from the documentation, the following 
would happen:

1. I resubmit a x-1.restart with "x" as the PROJECT_NAME under GLOBAL
2. I get x-2.restart, x-pos-2.xyz, etc as my output files.

Unfortunately, I observed that my files (x-1(..)) are being replaced by 
files with the same name, even when I omit the PROJECT_NAME line.

Does anyone have any suggestions as to why that is the case? this is my 
simplified input file for reference below my signature.

Thank you kindly,

Michela


*&GLOBAL*   PREFERRED_DIAG_LIBRARY SCALAPACK
   PRINT_LEVEL LOW
   RUN_TYPE MD
   SAVE_MEM T
* &END GLOBAL*
 &MOTION
   &MD
     [...]
   &END MD

*   &PRINT*     &TRAJECTORY SILENT
       &EACH
         MD 1
       &END EACH
     &END TRAJECTORY
     &CELL SILENT
       &EACH
         MD 1
       &END EACH
     &END CELL
     &VELOCITIES SILENT
       &EACH
         MD 1
       &END EACH
     &END VELOCITIES
     &FORCES SILENT
       &EACH
         MD 1
       &END EACH
     &END FORCES
     &RESTART SILENT
       &EACH
         MD 1
       &END EACH
     &END RESTART

*   &END PRINT* &END MOTION
 &FORCE_EVAL
   [...]
 &END FORCE_EVAL


On Friday, June 13, 2025 at 4:24:28 PM UTC-4 Michela Benazzi wrote:

> Hello everyone,
>
> I am trying to automate my job submissions with SLURM and I am in a bit of 
> a pickle. For that end of things, I am editing my .sh file to use the most 
> recently produced restart file for iterative submissions to SLURM.
>
> However, I want to be able to see all the restart files from previous 
> submissions. Is there any code you would suggest to change the name of 
> restart files upon job start/finish?
>
> I would really appreciate any help - ask me more follow up questions if 
> needed.
>
> Thank you,
>
> Michela
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/e473b314-4ae9-477b-b8fe-0fb812d925c9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250710/2ce7594a/attachment-0001.htm>