Syntax:
compute ID group-ID variable name
Examples:
compute 1 all variable myTemp
Description:
Define a computation that calculates a formula that returns a scalar quantity. This quantity can be time averaged and output via the fix ave/time command. It could also be output via the thermo_style custom command, although it makes more sense to access the variable directly in this case.
The formula is defined by the variable equal command. A variable of style equal can access properties of the system, such as volume or temperature, and also reference individual atom attributes, such as its coordinates or velocity.
For example, these 3 commands would time average the system density (assuming the volume fluctuates) temperature and output the average value periodically to the file den.profile:
variable den equal div(atoms,vol) compute density all variable den fix 1 all ave/time 1 1000 density 0 den.profile
Restrictions: none
Related commands:
Default: none