Hello all,
I am implementing a new method which utilizes the partition functionality to run multiple nearly identical simulations which re-sync themselves each time-step. Consequently they must communicate their states to each other which means it is best if they agree with respect to their spatial decomposition. To that end I have modified the execution order of Verlet::run to have the reneighboring performed before any integration (so that at this point each simulation will be in perfect agreement and therefore should always make the same decision about reneighboring). I understand that modifications of this sort to core LAMMPS functionality cannot likely be distributed as such. My question is: will re-ordering Verlet in this way have any undesirable effects which I have, in my inexperience, not predicted.
Thank you very much to all,
David