Re: "integrate set nvt"

[Pinaki Swain]

Thank you Rudolf. I am making the transition to the python version. I still use the TCL version sometimes because I find it easy to extend and reuse some of my older scripts.

With best regards,

Pinaki

On Tue, Mar 21, 2023, 2:56 AM Rudolf Weeber <weeber@icp.uni-stuttgart.de> wrote:

Dear all,

may I ask, why you are still using the TCL-based version?
In general, this is not encouraged. The test coverage for the tcl version was around 20-30% and is above 95% for the current Python-backed version. While this does not guarntee anything, the risk of serious issues not being discovered in the tcl version is much higher.
That's in addition to the much easier handling and interoperability provided by the Python interface in combination with NumPy/SciPy/Pandas/Matplotlib.

Regards, Rudolf




On Mon, Mar 20, 2023 at 10:29:07PM +0530, Pinaki Swain wrote:
> 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
> >
> >
> >

--
Dr. Rudolf Weeber
Institute for Computational Physics
Universität Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: weeber@icp.uni-stuttgart.de
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber