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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 2 Jul 2017 23:46:20 -0400

On Sun, Jul 2, 2017 at 12:11 PM, ankur agrawal
<ankur.agrawal1103@...24...> wrote:
> 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.

>
> 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
>
> Mobile-7753058907
> Alternate Email:ankurag@...71...
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.