Hi Gromacs developers,
I am hacking some experimental integrators into GROMACS (working with gromacs 5.0.2 for some historical reasons). In my scheme between the repartitioning at the start of the step ( dd_partition_system() ) and the later call to do_force() I update the positions of some of the atoms. As a result, it seems that some of the contributions to the forces (the non-bonded part computed in do_nb_verlet() ) and also the part which arises from dd_move_f() are incorrect. I assume this is because some of the domain decomposition state is no longer correct given the new atom positions.
Is there some function I can call before do_force() that will update the dd state (but not actually migrate any atoms since I was atoms to remain on the same process for the whole of the timestep?