How to calculate total energy per atom?

I’m trying to calculate the total energy per atom (potential+kinetic energy per atom).

So, I made following code.

atom_style atomic
units metal

compute PE all pe/atom
compute KE all ke/atom
variable poteng equal c_PE
variable kineng equal c_KE
variable mecheng equal “poteng + kineng”

dump A all custom 1 FILENAME c_PE c_KE v_mecheng


I checked that the dump command works without the ‘v_mecheng’.

When I add ‘v_mecheng’ to the dump command, the error “ERROR: Dump custom variable is not atom-style variable (src/dump_custom.cpp:1439)” happens.

I looked up the manual and I tried to change the ‘v_mecheng’ to ‘i_mecheng’, ‘d_mecheng’, ‘f_mecheng’, but it didn’t worked.

So, how to define the ‘atom-style’ variable?
More specifically how can I calculate the total energy per atom?

you need to read the manual more carefully.
how to define atom style variables is explained in the documentation for the variable command.