[CP2K-user] How to predict atomic forces during an MD simulation?

Tue Boesen aly... at gmail.com
Thu May 20 02:20:27 UTC 2021

I have the following simple water MD simulation which outputs positions and 
velocities at every time step. However I would also like to print the 
atomic forces at each step, which surely must be computed internally.

Does anyone know how to do this? Or am I forced to compute the atomic 
forces in a separate step for each timestep after the simulation?

Kind Regards
Tue Boesen
University of British Columbia
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