Post-processing of energy

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1

You can output this information during a simulation which can be done using thermo command and Thermo_style custom command.

Now if you did not do this during the simulation but you have the dump file then you can use the rerun command to calculate relevant thermodynamic quantities.

More information on how to use it can be found in the doc pages of rerun command.

Arun.

2

Okay, thank you for this.

3

Will I get the same result as using the thermo_style command by using the command-

compute ke all ke/atom
compute pe all pe/atom

And then dumping the values corresponding to pe and ke, and finally adding them up separately?

4

Will I get the same result as using the thermo_style command by using the
command-

compute ke all ke/atom
compute pe all pe/atom

And then dumping the values corresponding to pe and ke, and finally adding
them up separately?

​that depends on your programming/adding skills. if they are good, then
yes. :wink:

axel.​