(no subject)

Dear LAMMPS users,

I am calculating potential energy/atom( pe/atom ) while using core/shell model by using the command,

compute pe all pe/atom

dump 1 all custom 100 Trajectory3 id xu yu zu vx vy vz c_pe

The Trajectory3 file looks like this,

ITEM: TIMESTEP
4000
ITEM: NUMBER OF ATOMS
5120
ITEM: BOX BOUNDS pp pp pp
-0.163744 31.3957
-0.163744 31.3957
-0.163744 31.3957
ITEM: ATOMS id xu yu zu vx vy vz c_pe
147 3.94588 3.52955 3.95917 -0.344803 -1.06348 0.994711 -45.207
148 3.93803 3.53749 3.95331 -0.333047 -1.01457 1.01716 9.25251
1025 1.78165 1.81722 1.7318 -2.15266 4.27886 8.14188 0.00775145
1026 1.78523 1.81736 1.74406 -0.475988 3.88908 7.16021 -46.6189
1027 1.75653 1.74966 5.7238 -3.70733 4.74506 3.03191 0.00293741
1028 1.75708 1.74277 5.72006 -2.7247 3.97017 2.46096 -47.6401

That mean the core and shell are treated as different atoms and the energy is calculated separately for the core and the shell.

I want to know,

Can I take pe of core+pe of shell=total pe of the atom ?

Please answer.

Regards
Omkar