automatic submission the tasks one by one

[HUAN BI]

I am using the computer in my laboratory for calculation now, I would like to ask, how to realize the automatic submission of multiple inp files in CP2K? This way I don't have to check them one by one.

 

thank you so much

[Lobna Saeed]

You have to create a script where you create a folder for each .inp file , job submission shell script and other files you want for the simulation. Then the script will loop over all the folders, submit the job and you know you have nothing to worry about👍🏻

There are alot of tutorials on the cp2k website that will help you so much. 

On Sat 29. Apr 2023 at 20:38, HUAN BI <hbi.tr...@gmail.com> wrote:

I am using the computer in my laboratory for calculation now, I would like to ask, how to realize the automatic submission of multiple inp files in CP2K? This way I don't have to check them one by one.

 

thank you so much

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[Victor Volkov]

would not FARMING work?

&GLOBAL
  PROJECT farm1
  PROGRAM FARMING
  RUN_TYPE NONE
&END GLOBAL
&FARMING
  &JOB
    INPUT_FILE_NAME job1.inp
    OUTPUT_FILE_NAME job1.out
  &END JOB
  &JOB
    INPUT_FILE_NAME job2.inp
    OUTPUT_FILE_NAME job2.out
  &END JOB
  &JOB
    INPUT_FILE_NAME job3.inp
    OUTPUT_FILE_NAME job3.out
  &END JOB
  &JOB
    INPUT_FILE_NAME job4.inp
    OUTPUT_FILE_NAME job4.out
  &END JOB
&END FARMING

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