compute

[jschindler89]

Hi Zheyong,

I am using "compute" to calculate forces and energies.

So as an example, I tried to use "compute 0 100 10 temperature" as given in the command example on the website, but my simulation stops when it gets to reading the command. The last line on the output file is: "Compute space and/or time average of:
"

How can I fix this?

Jack

[brucefan1983]

Could you post model.xyz?

[jschindler89]

Hi Zheyong,

Here are two things I tried: with/without grouping information.
model.zip

Thank you,

Jack

[jschindler89]

I have used "compute 2 1 1 temperature" to reflect that I chose group method 2.

[brucefan1983]

In model_2.xyz, there is no grouping method, so you cannot use any keyword requiring a gouping method.

In model.xyz, there is only one grouping method (the 0-th grouping method), and all the atoms are in group 0. So you cannot use compute 2 ....

Could you first explain what exactly you are studying?

[jschindler89]

Ah I see. so I am supposed to use "compute 0 1 1 temperature" for model.xyz?

I am trying to understand what I can do using compute. Trying to learn how things work. I am new to the method. Sorry for bothering you too much.

Jack

[brucefan1983]

It is hard to give advice wihout knowing your goal. If you are studying heat transport using NEMD, you can go through this tutorial:

https://gpumd.org/tutorials/thermal_transport_nemd.html
(https://github.com/brucefan1983/GPUMD/tree/master/examples/04_Carbon_thermal_transport_nemd_and_hnemd/ballistic)

Here you can see how compute temperature is used.