Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
hoang_tran1
Newbie
Newbie
Posts: 1
Joined: Mon Sep 18, 2023 8:10 pm

Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

#1 Post by hoang_tran1 » Thu Aug 01, 2024 3:53 pm

Running MD with these settings (in title) did not work for me. I'm using VASP 5.4.4 .. is it just not implemented? :(

Thank you~
Top
manuel_engel1
Global Moderator
Global Moderator
Posts: 121
Joined: Mon May 08, 2023 4:08 pm

Re: Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

#2 Post by manuel_engel1 » Fri Aug 02, 2024 7:16 am

Hi,

Thanks for posting on the forum. What exactly is not working? Does the calculation not produce the desired results, is it crashing or are there warnings or errors?

If you have input and output files for such a run, please upload them according to our Forum Posting Guidelines.
Manuel
VASP developer
Top
Post Reply

Return to “Using VASP”