Computer ti example

Respected lammps users,
I am using lammps version 29oct2020, I am unable to find the compute ti example. There is an example of fix ti/spring but no example of compute ti. Can anybody help me where to find an example regarding this compute or will it be like fix ti/spring only as both falls under the USER-misc package.

Thank you,

Please keep in mind, that there are no “ready-to-use” examples for every functionality in LAMMPS. Writing and maintaining such examples costs time and effort. However, you should be able to construct such an example by yourself based on the provided documentation in the manual and the referenced publications. If you are lacking more general LAMMPS knowledge to construct such inputs on your own, then you should probably first train yourself on those skills. Thermodynamic integration is an advanced topic, so you should be well versed with performing simple simulations in LAMMPS before undertaking any research effort using such methodology.

Also, as can be easily seen from the documentation of the two commands, compute ti and fix ti/spring provide quite different functionality for different purposes and have different reference publications describing the underlying methodology.

Respected sir,
Since it is an advanced topic I expected a sample input script. Anyways you could have just said NO. Must have cost you a lot of valuable time writing that. Let me educate you that having basic or even indepth knowledge of statistical mechanics does not guarantee you that you can correctly prepare everything in the first attempt and that’s why people ask for help, everybody have to do there work on there own only, nobody will do that for you. … I thought being such an experienced researcher you will know that… But as they say being good at some field does not make you a good Human being by default. Hope you have a nice day.

I apologize if my response has offended you, but that does not justify such an angry response.

We are all doing our best effort here. …and you categorized your question under “beginners”, so it should be fair to assume that you have limited experience.

It should also be noted that the LAMMPS software is a community effort. Most code and features are not written by the (core) LAMMPS developers but contributed code. Not all of the contributors have the time (or see the need) to provide detailed examples. All the more so for advanced applications, as that forces people to spend more time thinking about the methodology, study the literature and documentation more carefully.

Being an experience researcher, I know that it is very well possible to teach myself a skill from a publication and a documentation and also that in the most cases this needs to be done in stages for a simplified example while checking the outcome at each stage. While there is some value in having complete examples, they can also be leading people to make assumptions about understanding something that they don’t have understood properly and preventing them from acquiring a skill properly and ultimately leading to tainted results.

Being frustrated about failing to get a working input is part of the game and part of being in research. It is usually an indication that you have not understood something to a sufficient degree. I would even go so far to claim, that this is a defining property of working in research (and many other creative endeavors) that you have to deal with a high degree of frustration. If you don’t understand something that you spend a lot of time on something, but if you finally do, everything is fast and easy until you hit the next barrier and you need to spend a lot of time on that again.

1 Like