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Re: [lammps-users] msd/chunk atom id constant
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Re: [lammps-users] msd/chunk atom id constant

From: "Sengupta, S." <S.Sengupta@...2493...>
Date: Sat, 11 Nov 2017 01:17:13 +0000

It's mentioned in the second note.

I also have another confusion on the same page. In the example usage, the command used is compute com/msd whereas the name of the command on the top of the page is compute msd/chunk.
Does the compute msd/chunk compute the average of msd for each atom in a chunk at regular intervals like the simple compute msd command ?

From: Axel Kohlmeyer [akohlmey@...24...]
Sent: 10 November 2017 22:14
To: Sengupta, S.
Subject: Re: [lammps-users] msd/chunk atom id constant

On Fri, Nov 10, 2017 at 1:59 PM, Sengupta, S. <S.Sengupta@...2493...<mailto:S.Sengupta@...2493...>> wrote:
Dear LAMMPS users,

On the compute msd/chunk page it is mentioned that using the ids once option in compute chunk/atom will keep the atom IDs assigned to chunks constant.
The wording in the manual is slightly confusing. It's also mentioned that LAMMPS has no simple way of ensuring that atom IDs in chunks are constant.

​please be more specific and point out the exact pages and paragraphs​ you are referring to. most likely, you are quoting out of context.


Will choosing the ids once option make the atom IDs assigned to chunk IDs constant?

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Dr. Axel Kohlmeyer  akohlmey@...24...<mailto:akohlmey@...24...>
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.