Reproducing Machine Learning Liquid Si Tutorial

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
Jatin19k
Newbie
Newbie
Posts: 4
Joined: Sun Nov 17, 2019 7:39 pm

Reproducing Machine Learning Liquid Si Tutorial

#1 Post by Jatin19k » Tue Jul 27, 2021 6:15 am

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
Global Moderator
Global Moderator
Posts: 42
Joined: Tue Jan 19, 2021 12:01 am

Re: Reproducing Machine Learning Liquid Si Tutorial

#2 Post by marie-therese.huebsch » Tue Jul 27, 2021 7:12 am

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
Newbie
Newbie
Posts: 4
Joined: Sun Nov 17, 2019 7:39 pm

Re: Reproducing Machine Learning Liquid Si Tutorial

#3 Post by Jatin19k » Wed Jul 28, 2021 2:29 am

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
Global Moderator
Global Moderator
Posts: 42
Joined: Tue Jan 19, 2021 12:01 am

Re: Reproducing Machine Learning Liquid Si Tutorial

#4 Post by marie-therese.huebsch » Wed Jul 28, 2021 2:38 am

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

Post Reply