Hi, everyone
Wonder if there's any approach to output atom position and then link to specific variables?
I tired:
compute atom/property xs ys zs
variable z equal zs-0.05
however, I got errors with either ${zs} or v_zs
Thinking maybe I need to achieve this with other command?
I'm using LIGGGHTS 3.0.2
Appreciate it very much if anybody could help.
Mos
richti83 | Thu, 03/24/2016 - 09:34
Typo ?
I see 2 problems:
should be compute property/atom not atom/property but mybe this in only a typo in the post,
the other problem is, that you can not fit a atom-property into an equal-style variable this way.
you need to reduce it with compute reduce and than use c_ID_OF_REDUCE.
However, I would do this in paraview with a threashold filter which catches the ID of the atom-of-interest and a calculator filter with t=coordsZ-0.05
When you only need to dump the translated z coords you could use an atom-style variable:
variable zNew atom zs-0.05 #calculates offset for all atoms
dump dmp all custom 1000 id type x y z v_zNew #output translated zPosition to dumpfile
When you need this only for postprozessing attach a filter->transform to your dumpfile in ParaView