[CP2K-user] [CP2K:14751] output forces on atoms during MD

[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.

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von mdsi... at gmail.com
Gesendet: Donnerstag, 11. Februar 2021 17:24
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:14751] output forces on atoms during MD

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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