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Re: [lammps-users] Fwd: Doubt in LAMMPS: Loops and incrementing variables
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Re: [lammps-users] Fwd: Doubt in LAMMPS: Loops and incrementing variables


From: ankur agrawal <ankur.agrawal1103@...24...>
Date: Mon, 3 Jul 2017 10:58:27 +0530

Okay I understand. I am sorry for not being consise. So, my problem is that I want to calculate the number of vapor atoms in my simulation. Vapor atoms are defined as those in the paer, that have between 1 to 3 neighbors.  Can you please guide me for this.

PS- I tried using compute coord/atom and then loops in lammps for doing so, but I am not sure whether this is the right way to go about it.


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 9:39 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Sun, Jul 2, 2017 at 9:56 AM, ankur agrawal
<ankur.agrawal1103@...29....> wrote:
>
> Hi
> I am simulating Evaporating Sodium Droplet ( I am basically trying to
> reproduce results of attached paper). I am having dificulty in executing the
> counting algorithm which will basically count the number of atoms in vapor
> phase, liquid phase and in surface. The crieterion for phase is defined by
> the number of neighbors (specified in the research paper). There is some
> error in the loop. Please help me out

you are not very likely to have somebody read and debug your input and
provide you with a corrected version that matches your reference.
figuring out how to do your research, is *your* job. if you have
difficulties, you should first discuss with your adviser, too.

if you have a particular issue and ask a specific question about a
specific command, people may be willing to provide you with an answer,
but "there is some error" is *far* too vague.

axel.

> PFA the code attached
> 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...
>
>
>
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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.