refine

Syntax

refine refine_style refine_group_number unitype
  • refine_style = all or group

  • refine_group_number, unitype = positive integer

Examples

refine all 1 6
refine group 1 12
refine group 2 6

Description

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.

When 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(6+1)^3 = 343 atoms.

When 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.

Note that 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.

refine_init.f90

Default

None.

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