[CP2K-user] [CP2K:14749] output forces on atoms during MD

[mdsi...@gmail.com]

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

On Thursday, February 11, 2021 at 10:53:42 AM UTC-5 Matthias Krack wrote:

> 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
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
> mdsi... at gmail.com
> *Gesendet:* Donnerstag, 11. Februar 2021 15:35
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:14749] output forces on atoms during MD
>
>  
>
> 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 
>    <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html> / MOTION 
>    <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION.html> / 
>    PRINT 
>    <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/PRINT.html>
>     / FORCES 
>    <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/PRINT/FORCES.html>
>
>
>    - Section path: CP2K_INPUT 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / PRINT 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT.html> / 
>    FORCES 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html>
>
> Thanks for the help,
>
> Joe
>
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