compute
¶
This keyword is used to compute and output space and time averaged quantities. The results are written to the compute.out output file.
Syntax¶
It is used in the following way:
compute <grouping_method> <sample_interval> <output_interval> {<quantity>}
The first parameter grouping_method
refers to the grouping method defined in the simulation model file.
This parameter should be an integer and a number
The second parameter sample_interval
means sampling the quantities every so many time steps.
The third parameter output_interval
means averaging over so many sampled data before giving one output.
Starting from the fourth parameter, one can list the quantities to be computed.
The allowed names for the quantities are:
temperature
, which is the temperaturepotential
, which is the potential energyforce
, which is the force vectorvirial
, which is the diagonal part of the virialjp
, which is the potential part of the heat current vectorjk
, which is the kinetic part of the heat current vector
One can write one or more (distinct) names in any order.
Example¶
For example:
compute 0 100 10 temperature
means using the 0-th grouping method defined in the simulation model file, sampling temperature
every 100 time steps and averaging over 10 data points before writing to file.
That is, there is only one output every