Dear users/representatives,
I am trying to use the following data file (specifying random atom positions and velocities based on the Maxwell-Boltzman distribution, both generated in MATLAB):
Dear users/representatives,
I am trying to use the following data file (specifying random atom positions and velocities based on the Maxwell-Boltzman distribution, both generated in MATLAB):
[…]
Now the case runs but everything is calculated as NaN. Could anyone advise as two what the problem is and how to resolve it?
you have overlapping atom positions and thus diverging forces and stress; hence the NaN.
this is quite common when creating an initial geometry with random positions.
Axel.