Accessing etotal compute

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1

Hello

I want to get a graph of total energy with time steps.

I used thermo_style custom step temp press etotal ke pe density

then I tried to obtain a file by
fix GraphEnergy all ave/time 100 1 100 c_thermo_etotal file graphingenergy

But, it says illegal compute. Why is it so?

Then I tired a different method.

compute amitke all ke

This is a compute that stores total kinetic energy

variable energa equal {amitke} + {thermo_pe}
#variable energa equal c_amitke + c_thermo_pe

I tried calculating total energy from both these commands but none worked. Can you please explain why??

I will be grateful

2

Hello
I want to get a graph of total energy with time steps.
I used thermo_style custom step temp press etotal ke pe density

then I tried to obtain a file by
fix GraphEnergy all ave/time 100 1 100 c_thermo_etotal file graphingenergy

But, it says illegal compute. Why is it so?

because it is incorrect and makes not sense. you are making up things
that don't exist. you need to study the documentation much more
carefully.

axel.