Input File
Input script of LAMMPS can be written in any text editor. I generally use the Atom text editor. You can also use Notepad. The format of the input script should be ".txt" or ".in". While writing the input script, you should keep in mind that LAMMPS read the script one line at a time. It reads a line, executes it and then it goes to the next line. So be cautious on what command should be executed first. Also, you can add comments to the script wherever you want my just adding # before the comment. Anything after a # will not be executed by LAMMPS.
Output File
LAMMPS produce 2 types of output files namely Dump file and Log file.
1. Dump File:
Dump file stores per-atom values. For example, different atom has a different velocity at every timestep. So dump file has the velocity of each and every atom at every timestep. Some examples of per-atom quantities are velocity, atomic position etc.
2. Log File:
Log file stores global quantities. For example, macroscopic properties like pressure, volume, temperature etc, these are global quantities. They are common for the entire system.
Visualisation
LAMMPS is just a simulation software. It can't make a visualisation. For this, we need to use visualising software. For this I use OVITO. Dump file just has atomic positions and their individual properties. When we open dump file in OVITO we get the visualisation.
I don't understand what is this? But with time, I will understand.
ReplyDeleteYes probably at this point of time you might feel difficult understanding this. Please look at the next blog. There you can see I have given you the input script. You can copy that and save that in ".txt" file and try to run it in LAMMPS. Once you run it LAMMPS will return you log and dump files. Then you will understand this post.
ReplyDeleteOnce you start working with LAMMPS you will understand everything.
How do we perform the model construction of any molecule and create its data file. Please help
ReplyDeleteIn my later blogs, I have illustrated some examples where I have shown how to construct a crystal/molecule.
Deletehttps://learnlammps.blogspot.com/2020/06/crack-initiation-in-molecular-dynamics.html#more - crystal construction example.
https://learnlammps.blogspot.com/2020/06/polymer-simulation.html#more - molecule construction example.
Hope this answers your question. If you have further questions you can always contact me through e-mail. Do follow the blog for more interesting content!
Thank You!
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ReplyDelete