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[lammps-users] voronoi
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[lammps-users] voronoi


From: Bom Salman <bombomsalman@...24...>
Date: Mon, 24 Jul 2017 16:20:55 +0900

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