[CP2K-user] How to correctly define region of thermostat?
Nam Tran
trann... at gmail.com
Tue Oct 13 12:02:06 UTC 2020
Hi,
I need to run a simulation of a molecule adsorb on a slab and I would like
to do two things.
1) thermostat (CSVR) the slab
2) assign a specific velocity to the molecule.
I found that I can do that by using THERMOSTAT/DEFINE_REGION. However, the
keyword MD/THERMOSTAT/REGION confuses me. I did the test using GLOBAL and
DEFINED options. By using GLOBAL the output says nothing and I do not know
whether the thermostat was applied to the surface or the whole system. By
using DEFINED the output shows
WARNING| No thermostats defined for the following atoms:
WARNING| ......................
WARNING| They will be included in a further unique thermostat!
So I have three questions:
1) should I stick with the DEFINED option?
2) how do I know the thermostat is applied on the slab?
3) what is the meaning of "further unique thermostat" in the warning?
Regards
Nam
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201013/7b27d75e/attachment.htm>
More information about the CP2K-user
mailing list