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[lammps-users] Accessing etotal compute
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[lammps-users] Accessing etotal compute

From: ankur agrawal <ankur.agrawal1103@...24...>
Date: Sun, 2 Jul 2017 21:41:42 +0530

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
Yours Sincerely
Ankur Agrawal
Fourth Year Dual Degree Student
Department of Chemical Engineering
Indian Institute of Technology, kanpur, India