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Re: [lammps-users] dump to force
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Re: [lammps-users] dump to force


From: liyi bai <liyibai2011@...24...>
Date: Mon, 18 Dec 2017 12:22:51 +0900

Dear Axel.

Sorry for my less experience to explain problem clearly.

Please give me one more chance to address my problem.

My main point is this: I want to compute the interactions between atoms .Three groups in my system A B C.I want to calculate inter-molecular force for each atom in group A considering the effects of group B and group C. So compute should perform the interactions between the atoms in group A and the atoms in group B,C.  I confused which compute style I need use, command "compute property/atom" or "compute stress/atom".If I use compute stress/atom,do I also need use compute reduce after that?

Thank you very much for your patience.

Liyi Bai

2017-12-18 12:01 GMT+09:00 Axel Kohlmeyer <akohlmey@...24...>:
Sorry, but you are only repeating what you already wrote. 

This is insufficient to give any good advice on how you propose to address your problem. 

The obvious method to compute the interactions between groups is compute group/group. 


Axel



--
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.

On Dec 17, 2017 21:53, "liyi bai" <liyibai2011@...24...> wrote:
Dear Axel,

Sorry for unclear information.
My point is, I want to calculate the LJ force on each atom in group A which effected by group B and C.How can I setup input to perform this force calculation correctly.


Thank you very much for your help.

Liyi Bai

2017-12-18 11:45 GMT+09:00 Axel Kohlmeyer <akohlmey@...24...>:


On Sun, Dec 17, 2017 at 9:35 PM, liyi bai <liyibai2011@...12...24...> wrote:
Dear LAMMPS users,

I am trying to dump the atom attributes fx,fy,fz for each atoms in particular group.The problem like this: I have threes groups A.B and C.I want to calculate the atom attributes during the MD,only considering the inter-molecular interactions.Then output the fx,fy,fz for each atoms in group A( consider the effects of group B and C on group A). Firstly,I have used the "neigh_modify" to exclude the interactions in the same group.Can I reach my purpose by those command lines below?

group  A  type 1
group  B   type 2
group  C   type 3 

compute   1  all stress/atom NULL
compute   2  all reduce sum c_1[1] c_1[2] c_1[3]

dump         3  all  custom 500 dump.force id type fx fy fz

​there is not enough information here to give a definite answer. 

axel.​

 


Best Wishes

Liyi Bai

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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.