[CP2K-user] output forces on atoms during MD

mdsi...@gmail.com mdsimula... at gmail.com
Thu Feb 11 14:34:53 UTC 2021


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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