output forces on atoms during MD

[mdsimula...@gmail.com]

Hello,

What is the correct method to output the forces on atoms during an MD run?

It seems to have two different print areas:

• Section path: CP2K_INPUT / MOTION / PRINT / FORCES

• Section path: CP2K_INPUT / FORCE_EVAL / PRINT / FORCES

Thanks for the help,

Joe

[Krack Matthias (PSI)]

Hello Joe

 

It’s the first option. The print key in the &MOTION section prints the forces in each time step along an MD trajectory to an (frc) file similar to the atomic positions (pos) or velocities (vel).

 

Matthias

 

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[mdsimula...@gmail.com]

Thanks Matthias.  That's what I was thinking but wanted to confirm.  What is the difference between the two prints?

[Krack Matthias (PSI)]

The other print key prints the atomic forces to the CP2K output file formatted in a human-readable manner with headline etc.

 

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