Hello everyone,
I am calling the Voronoi compute in pair_gran_base.h to use for some pressure computation.
// setup voronoi info
Compute *voronoi_info;
char id_voro[] = "voroinfo";
int icompute = modify->find_compute(id_voro);
if (icompute < 0)
error->all(FLERR,"Could not find voro compute ID");
voronoi_info = modify->compute[icompute];
Then I just add "compute voroinfo all voronoi/atom" into the .in file
It is all good at this moment.
My concern is that since "compute" actually happens (if not manually called in the pair style) after the verlet run, will it cause a double run for the voronoi computation in my settings? If so, May I ask in which file do I need to tick off the compute of the Voronoi computation to avoid the unnecessary computation?
Many thanks.
Best Regards,
Mingrui DONG
USYD PhD Candidate