[lammps-users] Extracting energy exchange information from fix/thermal conductivity to a file

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1

Steve,
In the thermal conductivity computations (fix/thermal conductivity), I am extracting the energy exchange information via:

thermo_style custom step f_2 (fix/thermal conductivity is fix number 2 in the script I am using).

I notice that this puts the value of f_2 in the log file at the end of the simulation.
I was wondering if there is a way to print this value to a separate file and if I can have access to this value during the course of the simulation (i.e. monitor the evolution of this value with time).

Thanks,
Sreekant

2

You can use the fix ave/time command to dump any quantity (compute,
fix, thermo, variable)
to a separate file. Just don't time average it if you don't want to.

If you want to use it during a simulation, in another command in your
input script, you can access the fix directly. E.g. create a variable
that accesses f_2 and then do something with the variable.

Steve