[lammps-users] [Help]How to output data from comput cna/atom command?


Would anyone kind to tell me how to output data obtained from command “compute cna/atom”?

Should it be like:

compute my all cna/atom 3.0
dump 1 all custom 100 out.cna id c_myCna

I wrote the script just like above but get wrong information: “Could not find dump custom compute ID”


Hi Jervis,

I believe the problem is that your dump line refers to the compute as "c_myCna", but that is not it's name.
On the previous line, you merely name it as "my". Hence the correct reference should be "c_my".

Jon Z.