appropriate value of Nevery Nrepeat Nfreq etc.

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1

Dear Users,
In the calculation of thermal conductivity depending on the values of commands— ‘timestep’,‘Nevery’, ‘Nrepeat’, ‘Nfreq’ and ’ run’
the thermal conductivity is varying over a long range . Please suggest me how these variable could be controlled to get actual value
of thermal conductivity.

Thanks & Regards

2

See the doc page of the compute heat/flux command
for an example. More generally, your Q is a generic
MD question about ensemble averaging, not a LAMMPS
question. There is no simple answer. You have to
experiment with different values of the params you list
and test convergence of your simulation and averaging.

Steve