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Re: [lammps-users] voronoi
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Re: [lammps-users] voronoi

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 24 Jul 2017 09:49:26 -0400

On Mon, Jul 24, 2017 at 3:20 AM, Bom Salman <bombomsalman@...12...24...> wrote:

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.​


or if this is wrong could you please give me a suggestion 

Thank you

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.