Reproducing Machine Learning Liquid Si Tutorial

[Jatin19k]

Hi VASP Community,

I am trying to reproduce the results from ML Liquid Si tutorial[1] on XSEDE HPC.
But I am not able to get the machine learning output files i.e ML_ABNCAR, ML_FFNCAR, ML_LOGFILE.
Every other output file is there like the code had took the job like a non-ML regular job.

I tried to look for the ML flags in the log and OUTCAR file but nothing. I asked my system admin in case if VASP need an update to understand the new flags but they are not sure about it. Can anybody please help.

Thank you very much.


[1]
wiki/index.php/Liquid_Si_-_MLFF#Input

[marie-therese.huebsch]

Hi Jatin19k,

Thank you for being interested in on-the-fly machine learning force fields!
Unfortunately, it has not yet been released as of VASP 6.2.1, but we are working hard to make it available soon.

Best regards,
Marie-Therese

[Jatin19k]

Hi Marie,

I saw the workshop poster which is scheduled for 1st week of November. Do you think you will be done by then or you guys are flexible to post pone the workshop in case you are not able to update the VASP with ML module? I am thinking to attend the workshop just to learn this module.

Can you please give me any ballpark idea about timeline by which you will be done with updating. As I really need to know it to re-organize my projects around it since VASP ML module is integral part of one of my project.

Thank you.

[marie-therese.huebsch]

Hi Jatin19k,

We cannot make a definite statement about the release, but it is going to be part of the next workshop 100%.

Hope to see you there!
Marie-Therese