Question about Voronoi calculations

Dear all,

I am learning how to perform the Voronoi analysis of a metallic glass system. In order to study the short-range order, I want to know that for each atom, the edge histogram of its Voronoi cell facets. However, when I used the command

compute c1 all voronoi/atom edge_histo 8

I found that the output can only present the summation of all atoms in the system. Also, the above command is somewhat incompatible with dump. I wrote the following lines in the input file:

compute c1 all voronoi/atom edge_histo 8
thermo_style custom c_c1[1] c_c1[2] c_c1[3] c_c1[4] c_c1[5] c_c1[6]
dump d1 all custom 1 dump.voro id type x y z c_c1[3] c_c1[4]
run 1

But there is an error message in output file:

“ERROR: Dump custom compute vector is accessed out-of-range (…/dump_custom.cpp:1166)”

I, therefore, want to ask you guys whether it is possible to give the edge histogram analysis for each single atom with the current version of LAMMPS. Thank you very much for your help.

Best Regards

Zhengzheng

Dear all,

I am learning how to perform the Voronoi analysis of a metallic glass
system. In order to study the short-range order, I want to know that for
each atom, the edge histogram of its Voronoi cell facets. However, when I
used the command

compute c1 all voronoi/atom edge_histo 8

I found that the output can only present the summation of all atoms in the
system. Also, the above command is somewhat incompatible with dump. I wrote
the following lines in the input file:

compute c1 all voronoi/atom edge_histo 8
thermo_style custom c_c1[1] c_c1[2] c_c1[3] c_c1[4] c_c1[5] c_c1[6]
dump d1 all custom 1 dump.voro id type x y z c_c1[3] c_c1[4]
run 1

But there is an error message in output file:

"ERROR: Dump custom compute vector is accessed out-of-range
(../dump_custom.cpp:1166)"

I, therefore, want to ask you guys whether it is possible to give the edge
histogram analysis for each single atom with the current version of LAMMPS.

no. the documentation explains which output is available.

axel.

I can add that feature if it is desired, but not before the end of next week.
Daniel