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Re: [lammps-users] get id of the any atom of the group
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Re: [lammps-users] get id of the any atom of the group


From: Steve Plimpton <sjplimp@...24...>
Date: Tue, 17 Apr 2018 08:37:58 -0600

I don't understand your Q.  The fix setforce command does not
output a table with rows and columns.  It just outputs a 3-vector
of total force on the group of atoms before it was reset.

Re: compute not current error, the variable doc page (at the bottom)
explains how to overcome this kind of error.

Steve

On Thu, Apr 12, 2018 at 9:28 AM, Al web via lammps-users <lammps-users@lists.sourceforge.net> wrote:


Hello all,

The "fix 1 #group setforce 0 0 0 " outputs a table with number of rows=atoms in the group and the same lines in all rows: Fx Fy Fz - total resulting force on the all atoms of the group.
Later I would like to average the force over N steps for a single line of this fix, so that no extra resources are spent on averaging other lines which are the same.

My code:

compute bot_id_all bot property/atom id   # get id's of the atoms in the group bot
compute bot_id_var bot reduce min c_bot_id_all # get id's of the atom in the group - with lowest id (in fact any could have been taken)

variable bot_id equal c_bot_id_var

variable bot_idd equal ${bot_id}
ERROR: Variable bot_id: Compute used in variable between runs is not current

how to make this code work, so that I can do:
group one_bot_atom id ${bot_idd}
and use this single atom of the group only for averaging the total force?


Thank you in advance for you help!


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