Immediate Evaluation of atom style Variables

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1

Hi LAMMPS users,

I would like to create an atom style variable equal to the change in potential energy.

dPE = PE_current – PE_initial

dPE, PE_current, and PE_initial are all per-atom variables. I have defined PE_current as follows:

“

compute PEcurrent all pe/atom

variable PEcurrent atom c_PEcurrent

“

My trouble is in defining PE_initial. Is there any way to perform immediate evaluation of an atom style variable?

Thank you,

Ethan

2

Hi LAMMPS users,

I would like to create an atom style variable equal to the change in
potential energy.

dPE = PE_current – PE_initial

dPE, PE_current, and PE_initial are all per-atom variables. I have
defined PE_current as follows:

“

compute PEcurrent all pe/atom

variable PEcurrent atom c_PEcurrent

“

My trouble is in defining PE_initial. Is there any way to perform
immediate evaluation of an atom style variable?

​no, but you could use fix store/state​

axel.