Unexpected temperature of Drude particle for Langevin thermostat

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1

Hello, Lammps community.

I hope to perform a polarizable water simulation using the Drude package. When I tried to run the example case swm4 coming with the Drude package, I noticed something unusual:

If I use the Langevin thermostat (see in.swm4-ndp.lang in the example), the reported temperature of the Drude particle is 1.99K, almost twice the target value. However, if I use the Nose-Hoover thermostat (in.swm4-ndp.nh in the example), the reported temperature is 1K, as expected.

Has anyone experienced a similar problem? Is there a way to fix this or am I making some mistake?

Thank you very much for your time!

2

Can you post a minimum working example of the issue?

4

Of course!

Here is the input script: in.swm4-ndp.lang.lmp (981 Bytes)

This is the original output: log.27Nov18.swm4-ndp.lang.g++.1 (23.8 KB)

This is the output for a longer run:swm4.out (438.3 KB)