finding the location of an atom with maximum bond distance

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1

Hello All,

I am trying to find the location of an atom that has the highest bond distance. Following the commands suggested in the “compute reduce” section:

compute 1 all property/local batom1 batom2

compute 2 all bond/local dist

compute 3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3

thermo_style custom step temp c_3[1] c_3[2] c_3[3]

c_3[1] corresponds to the atom ID of the first atom in the pair that has the largest distance. How do I use the atom ID to get the location (x,y,z) for that specific atom (c_3[1])?

-Emil

2

Can't think of a simple way to do that on-the-fly. Variables
using an atom vector, e.g. x[N], currently require N to be
a hard-wired integer. They would have to be extended to
allow something like x[c_foo[1]]. Until then, I would say
just dump the coords of all atoms, and use the index
you find to search for the xyz of the atom(s) you want.

Steve