Re: question about observables_correlators.py

[Jean-Noël Grad]

Dear Shammi,

This sample writes the lag times (tau values), sample sizes, square of 
the x-component of the displacement, square of the y-component, square 
of the z-component. To get the total MSD, simply calculate the sum of 
the last 3 columns, for example with `np.sum(res[:,-3:], axis=1)`.

Best,
JN

On 1/15/21 10:58 AM, Shammi Babar wrote:
> Hello
>
> I am new to using espresso and python. I have a question about an 
> example named 'observables_correlators.py' in samples folder. After 
> running the code, a 'dat' file named 'res.dat' with 5 columns of data is 
> created. I would like to know which column contains the total msd?
>
> Thanks
> Shammi