Hello
I am trying to get the defects position or the location of the defects in the structure over the time of simulation, using “compute 4 all voronoi/atom occupation” I can know if the lattice cell has defect or not as dump file has 0 as vacancy or >1 has interstitial defects, and to get the position of atom position ID I tried to use "compute 5 all voronoi/atom neighbors yes " which will results with 3 coloumn, if I use these command separately there is no problem to dump into a file but if I use them both in the same input script and try to dump using the below command:
"dump 2 all local 500 dump.voronoi_${proj1} index c_4[1] c_5[1] c_5[2] c_5[3] "
I get error :
ERROR: Dump local compute does not compute local info (…/dump_local.cpp:383)
so does this is the possible way to get the ID of the lattice cell which has defects, that I need to show the trajectories of only the defects over the simulation time,
or if this is wrong could you please give me a suggestion
Thank you
Hello
I am trying to get the defects position or the location of the defects in
the structure over the time of simulation, using "compute 4 all
voronoi/atom occupation" I can know if the lattice cell has defect or not
as dump file has 0 as vacancy or >1 has interstitial defects, and to get
the position of atom position ID I tried to use "compute 5 all
voronoi/atom neighbors yes " which will results with 3 coloumn, if I use
these command separately there is no problem to dump into a file but if I
use them both in the same input script and try to dump using the below
command:
"dump 2 all local 500 dump.voronoi_${proj1} index c_4[1] c_5[1] c_5[2]
c_5[3] "
I get error :
ERROR: Dump local compute does not compute local info
(../dump_local.cpp:383)
so does this is the possible way to get the ID of the lattice cell which
has defects, that I need to show the trajectories of only the defects over
the simulation time,
you are trying to output a per-atom property with a "local" dump. this
cannot work. per-atom data requires a regular style dump, local data a
local style dump. basically, whenever you dump something, each property you
want to dump, must provide the same number of items.
axel.