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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 09:19:42 +0530

I have gone through the documentation quite rigorously. But it is such an elementary operation that I am performing. Can you please tell me the errror I am making cause its just 3 commands?

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

Mobile-7753058907


On Mon, Jul 3, 2017 at 9:14 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Sun, Jul 2, 2017 at 11:32 PM, ankur agrawal
<ankur.agrawal1103@...29....> wrote:
> Hi
> 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.

you have to study the documentation more carefully. if LAMMPS issues
an "illegal variable command" error, then you command is incorrect.
also, you don't have to do such a complex computation, because all
properties available for thermo_style custom are also available to
equal style variables.

axel.

>
> Yours Sincerely
> Ankur Agrawal
> FourthYear Dual Degree Student
> Department of Chemical Engineering
> Indian Institute of Technology, kanpur, India
>
> Mobile-7753058907
> Alternate Email:ankurag@...33....71...
>
>
> 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
>>
>> Thanks,
>> Sanat
>>
>> ----------------------------------------------------
>> Sanat Kumar Tiwari
>> Department of Physics and Astronomy
>> University of Iowa
>>
>
>
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--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.