Hello Alexander,
I have been using the old espresso-3.3.1 TCL version since 2014. My understanding is that by default the ensemble is NVE. You can enable by explicitly stating it. You may do a simple check to verify this.
I think one of the LJ tutorial in the doc folder can help in this. You can run that tutorial file and track kinetic energy(KE) potential energy(PE) and total energy(TE) during the simulation. TE vs time plot will be constant through out simulation, while PE and KE will take some time to equilibrate. Then repeat the same exercise using the thermostat ON. This time you may see the kinetic energy which is a measure of temperature remaining constat throughout.
I hope this helps.
Best wishes,
Pinaki
On Mon, Mar 20, 2023, 11:24 AM Alexander Afanasyev <
alexandr@vt.edu> wrote:
Hi,
I am using Espresso 3.3.1. I know this is an old version, but still.
What is the ensemble by default (NVE,NVT) if "integrate set nvt" is not
stated explicitly in a script, but "thermostat langevin 1.0 1.0" is.
Regards,
Alexander