refine refine_style refine_group_number unitype
refine_style= all or group
unitype= positive integer
refine all 1 6 refine group 1 12 refine group 2 6
This command sets refinement styles when
boolean_restart_refine = t.
There are two
refine_style: all or group, which refines all or some elements into atomic scale, respectively.
refine_style = all, all elements in the coarse-grained domain are refined into atomic scale. This is used when, e.g., the user wants to perform an equivalent full atomistic simulation using the PyCAC code. Currently, this option is correctly trigered only when all elements have the same size, i.e., the same
unitype had been used in all coarse-grained subdomains based on which the
cac_in.restart file was created. In the first example, the
cac_in.restart file refers to a simulation cell with elements each of which has (6+1)^3 = 343 atoms.
refine_style = group, selected elements in the
group_in_*.id files (where
* is a positive integer starting from 1) in the coarse-grained domain are refined into atomic scale. The number of groups to be refined is
refine_group_number. As a result, the number of
group_in_*.id files should be larger than or equal to
refine_group_number is irrevelant when
refine_style = all, and
unitype is irrevelant when
refine_style = group.
This command becomes irrelevant when
boolean_restart_refine = f, in which case there is no need for the refinement information.