Use byte_count in meshsubs/dhscf to estimate memory usage
End users are typically interested in knowing their calculations memory requirements.
Currently siesta only prints out the sizes of the grids.
If instead users saw the current memory requirements they could more accurately request needed resources in their submit scripts.
My recommendation for changing the output would be:
-
retain total grid size -
estimate the maximum memory allocated for any given rank -
sum the total maximum memory allocated -
sparse matrices allocated in state_init
-
mixing history elements
This might require a subroutine that estimates this (a bit tedious), but I think that would be ok?
Edited by Nick R. Papior