Total energy calculation for atom groups

LAMMPS LAMMPS Mailing List Mirror
1

Hi all,

I divided my atoms into several groups, and I want to know the total energy for each group. Is there a command that could realize this? (compute pe only accept group all)

Best regards

Yilian Yan

2

Hi all,

I divided my atoms into several groups, and I want to know the total energy for each group. Is there a command that could realize this? (compute pe only accept group all)

so what about using compute pe/atom and compute reduce?

axel.

3

Hi Axel,

Thank you for your reply.

I check compute rudece and in.langevin in example/KAPPA. It used f_ID to output in/out energy. They look similar.

What does f_ID(and c_ID, v_ID)mean? In the langevin example, f_hot and f_cold output in/out energy. Does f_ID outputs cumulative energy for any fix?

4

Hi Axel,

Thank you for your reply.

I check compute rudece and in.langevin in example/KAPPA. It used f_ID to
output in/out energy. They look similar.

What does f_ID(and c_ID, v_ID)mean? In the langevin example, f_hot and
f_cold output in/out energy. Does f_ID outputs cumulative energy for any
fix?

please read the documentation on the individual commands and the
references to relevant more general documentation. i don't have the
time to do it for you and give you a digested version. thanks for your
understanding.

axel.