Hello lammps developers and users,
I’m trying to write a compute style for my custom requirement and it requires the average per-atomc kinetic energy. So what I’m gonna do is compute the average per atomic kinetic energy from a initial run and then import it to my custom compute via a “fix store/state” as bellow,
fix NVE all nve #time integration
compute KE all ke/atom #compute per atomic kinetic energy
fix Ave_KE_cal all ave/atom 1 100000 100000 c_KE #averaging the per-atomic kinetic energy
fix Ave_KE all store/state 0 f_Ave_KE_cal #store the averaged per-atomic kinetic energy at the end of the above run
compute My_Custom_Compute all Mystyle f_Ave_KE #my custom compute style that takes “fix store/state” as a input argument
However, I’m not sure about the content of the per-atomic vector I get when I access the output of “fix store/state” inside my custom compute. As per my knowledge, it should return the per-atom vector that contains the average kinetic energy of the atoms owned by the processor (nlocal amount of atoms,not for all the atoms). Is that so, does it contain the values of the atoms currently on the processor or does it contain the values of the atoms that were on the processor when the fix was originally evaluated?
Any advice would be kindly appreciated and if there is a better way to import the per-atomic average kinetic energy to a custom compute rather than using “fix store/state”, please advise me on that too to get a free ticket straight to heaven
Thank you very much, Stay Safe.