The compute keyword
This keyword is used to compute and output space and time averaged quantities.
- It is used in the following way:
compute grouping_method sample_interval output_interval quantity_1 quantity_2 ...
- The first parameter
grouping_methodrefers to the grouping method defined in xyz.in. This parameter should be an integer (currently only 0, 1, or 2) and a number [math]m[/math] means the [math]m[/math]-th grouping method (we count starting from 0) in xyz.in.
- The second parameter
sample_intervalmeans sampling the quantities every so many time steps.
- The third parameter
output_intervalmeans 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 temperature
potential, which is the potential energy
force, which is the force vector
virial, which is the diagonal part of the virial
jp, which is the potential part of the heat current vector
jk, which is the kinetic part of the heat current vector
- One can write one or more (distinct) names in any order.
Files produced by this keyword
compute 0 100 10 temperature
means using the 0-th grouping method defined in xyz.in, sampling
temperature every 100 time steps and averaging over 10 data points before making an output. That is, there is only one output every [math]100 \times 10=1000[/math] time steps.