The average_cell Stage

This stage calculates the average unit cell size (based on the trajectory of the previous stage), and sets the cell size to that average. This is useful for simulations run under a non-constant volume ensemble, where the last frame does not always contain a cell with equilibrated size.

Table 1. Keywords for the average_cell stage

Keyword

Description

percent_to_avg

The percentage of the available trajectory frames to use for calculating the average cell. Frames used are ordered by recency. For example, percent_to_avg = 20 would use the final 20% of trajectory frames to calculate the average.

Default configurations for the average_cell stage. A {type} value is shown for keywords which do not have defaults set. See General multisim Stage Keywords for descriptions of general keywords

{
   compress = "$MAINJOBNAME_$STAGENO-out.tgz"
   dir = "$[$JOBPREFIX/$]$[$PREFIX/$]$MAINJOBNAME_$STAGENO"
   dryrun = false
   effect_if = {list}
   jlaunch_opt = []
   jobname = "$MAINJOBNAME_$STAGENO"
   percent_to_avg = 20.0
   prefix = ""
   should_skip = false
   should_sync = true
   struct_output = ""
   title = {str}
   transfer_asap = false
}