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Invalid number of FFT data points #20

Open matteo-northvolt opened 3 years ago

matteo-northvolt commented 3 years ago

Good morning,

I get the following error when I run the viscosity example:

ValueError: Invalid number of FFT data points (0) specified.

Any suggestion to solve this issue?

Thanks,

Matteo

mike5603 commented 3 years ago

This is most likely related to the length of your simulation. In general, PyLAT skips the beginning of the simulation to allow for equilibration. How long are your simulations and how frequently are you dumping to the log file?

matteo-northvolt commented 3 years ago

Good morning Mike,

I am just running the visc example provided in the PyLAT Examples/Acetonitrile/ folder

mike5603 commented 3 years ago

Try reducing the number following the Visc_skip flag by ~10x and see if that helps