residence_time/region command

Warning

This command is deprecated, please use calculate residence_time or the calculate residence_distance instead.

Syntax

residence_time/region keyword value

keyword = check_every_time and add_region

check_region_every value = dt (mandatory)
  dt = check every that much time if atom are in region
add_region value = region-ID
  region-ID = ID of region to be added to list of regions where residence time is evaluated

Examples

residence_time/region check_every 0.001 add_region tracereg

Description

residence_time/region computes the residence time of particles in the simulation domain and (optionally) a list of regions.

Since the look-up whether a particle is in a specific region can be computationally costly, the keyword check_region_every can be used to control how often the region is checked. Every check_region_every time-steps, the lookup is performed and the residence time contribution for each lookup is dt * check_region_every, where dt is the time-step size. However, be careful not to choose this value too large, in this case you could skip particles passing through a region.

Restart, fix_modify, output, run start/stop

Information about this fix is written to binary restart files .

In case no regions are specified, this command computes a per-atom vector with fix id residence_time_region (the residence time of particles in the simulation domain) which can be accessed by various output commands. In case one or more optional regions are specified, this fix computes a per-atom array, where the first value for each particle is the residence time in the simulation domain and the following values are the residence time in the specified regions (in the order in which the regions are specified).

Restrictions

Currently, this feature does not support multi-sphere or concave particles.