QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pshinyeong on January 19, 2025, 08:53

Title: How to Resolve reservoir temperature Showing 0K in NVT NoserhooverMD Simulation?
Post by: pshinyeong on January 19, 2025, 08:53

Hello,

I am using the constant-density melt-quench template to create an amorphous structure. However, starting from the second MD step (NVT Nose-Hoover), the reservoir temperature is fixed at 0 K, even though I set it to range from 3000 K to 1100 K.

Is this an error in the setup, or could it be a problem with the Nose-Hoover thermostat configuration?

Thank you for your help!

Title: Re: How to Resolve reservoir temperature Showing 0K in NVT NoserhooverMD Simulation?
Post by: Anders Blom on January 28, 2025, 01:49

Can you share the output so we check on that?

Title: Re: How to Resolve reservoir temperature Showing 0K in NVT NoserhooverMD Simulation?
Post by: pshinyeong on February 25, 2025, 08:10

This output wasn't from the original question but I encountered this problem again in other calculation so I'm posting that input file and the screenshots.

Title: Re: How to Resolve reservoir temperature Showing 0K in NVT NoserhooverMD Simulation?
Post by: Anders Blom on March 6, 2025, 20:39

If you look carefully, the reservoir temperature is not really zero, I think, the problem is actually that the temperature in the simulation is 10^13 K!
This may happen if the MTP is simply not good enough, but that will depend on many details.
If you didn't already, perhaps first go through the new tutorial on fitting MTPs, which may give you some ideas how to improve it:
https://docs.quantumatk.com/tutorials/mtp-training-c-am-TiSi/mtp-training-c-am-TiSi.html