Output per atom energy for a specific pair style

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1

Hi everyone,

I am modelling a system containing silicon and carbon. The silicon interactions are modelled via SW and carbon via AIREBO. S-C interactions are via a LJ 12-6 potential. I would like to know whether there is a method to output the per atom potential energy contributed only by the LJ potential, much like compute pe/atom but only for LJ interactions.

I understand that there are the computes of compute pair and compute group/group, but these seems to give only a global scalar. Kindly correct me if I’m wrong and any input is greatly appreciated.

Regards,
Jingjie Yeo
Ph.D. Student
School of Mechanical and Aerospace Engineering
Nanyang Technological University, Singapore

2

no - there's no way to do this currently. Someone would
need to add something like a compute pair/atom command.

Steve

3

Another idea is to use the rerun command on your
dump files and only turn on a single potential at a time
(e.g. LJ) to get the per-atom energies you want from
your dump files.

Steve

4

That seems to be viable, I will give that a shot. Thanks to everyone for their input!

Regards,
Jingjie Yeo
Ph.D. Student
School of Mechanical and Aerospace Engineering
Nanyang Technological University, Singapore