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

From: ankur agrawal <ankur.agrawal1103@...24...>
Date: Mon, 3 Jul 2017 09:02:27 +0530

Thanks for the reply. But as I mentioned in my mail, I had tried the exact same thing. Storing of the sum of 2 energies in a variable. But lammps discards it as illegal variable command.

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


On Sun, Jul 2, 2017 at 11:24 PM, sanat tiwari <sanatkrtiwari86@...24...> wrote:
Hi Ankur,

I think you can use two different computes for "ke" and "pe" and then if you sum them, you should get the total energy. You can match it with "etotal" output in the  output logfile.

compute ake all ke
compute ape all pe

variable equal c_ake+c_ape


Sanat Kumar Tiwari
Department of Physics and Astronomy
University of Iowa