Merging two or more ML_AB files

[ivan.kondov@kit.edu]

I would like to merge two or more ML_AB files coming from training runs of different systems with the same two elements. I strictly followed the approach suggested here [1] using ML_MODE = select. I performed all described manupulations on the two original ML_AB files and concatenated them into one file. After running with ML_MODE = select only the configurations of the first original ML_AB file have been processed and the ones from the second original ML_AB files were skipped. The newly produced ML_ABN file includes only the configrations from the first original file.

Maybe I have overseen some detail not mentioned in the wiki?

[1] https://www.vasp.at/wiki/index.php/ML_A ... L_AB_files

[marie-therese.huebsch]

Mh, in principle, you are following the correct instructions. Could you please share a minimal reproducible example in accordance with the forum guidelines?

[ivan.kondov@kit.edu]

Thank you for your prompt answer! Attached a minimal working example. I omitted only the POTCAR files for license reasons.

[marie-therese.huebsch]

I am confused because it seems you did not do any of the manipulations. When I look at combined/ML_AB in your example there are 3 problems

• line 5 should be changed to the total number of configurations. 6 in your example.

• Only the configurations should be added and not the entire file including the header. I.e. in your file (combined/ML_AB) line 219 - 259 need to be deleted.

• The configurations need to be enumerated. That is

  Code: Select all

  grep "Configuration num." ML_AB

  should yield

  Code: Select all

       Configuration num.      1
       Configuration num.      2
       Configuration num.      3
       Configuration num.      4
       Configuration num.      5
       Configuration num.      6
       

  in your case. But it yields

  Code: Select all

       Configuration num.      1
       Configuration num.      2
       Configuration num.      3
       Configuration num.      1
       Configuration num.      2
       Configuration num.      3
       

  in the file you uploaded.

Did you upload the wrong example? Anyway, please let me know if applying the suggested changes solves the issue.

Best regards,
Marie-Therese