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Re: [lammps-users] (no subject)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 1 May 2018 09:35:58 -0400

On Tue, May 1, 2018 at 8:33 AM, shub das <dasshub29@...24...> wrote:
> hello everyone,
>
>
> I want to calculate mean-squared displacement (MSD) for multiple chunks of
> atoms
>
>
> but when i try to use the following command ,it gives me error ERROR:
> Unknown compute style (../modify.cpp:986)
>
> and i am using lammps-30july2016
>
> can anyone help me??

as the error message says, there is no compute style "com/msd". please
see the manual. (and make sure you are looking at a version of the
manual, that matches your LAMMPS version).

axel.


>
> compute cc1 water chunk/atom molecule
>
> compute myChunk water com/msd cc1
> fix 1 water ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector
>
>
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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.