[lammps-users] how to use correlate.py

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1

Dear all,

After I have run the compute heat/flux, I got the heat flux J(t)/vol.
based on the green-kubo method, the thermal conductivity can be obtained
throuth the autocorrelation function(ACF) of the heat flux. Lammps
provides the script called correlaton.py to calculate the ACF of the heat
flux.

However after running, I got "RuntimeError: no data colums requested". I
know nothing about the python, and need your help! thanks in advance.

Regards.

2

Someone who uses this script tool will have to comment. I do not.

Steve

3

correlate.py flux.log -c 3 -s 200

The -c is the column number in which your J flux data is stored.
-s option is the one which asks how long correlation do you want (in terms of no. of data points).
flux.log is the file name.

What did you type?