Changing project name iteratively | CP2K/SLURM Automation

[Michela Benazzi]

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

[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