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

From: liyi bai <liyibai2011@...24...>
Date: Mon, 18 Dec 2017 11:35:55 +0900

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

Best Wishes

Liyi Bai