[CP2K-user] [CP2K:19962] "Expecting %FORMAT" error trying to run optimization

Tony Hampton anha4958 at colorado.edu
Fri Feb 23 03:18:34 UTC 2024


Hello,

I am trying to follow the tutorial listed 
here: https://manual.cp2k.org/trunk/methods/qm_mm/builtin.html
but with a molecule I built in AMBER following this 
tutorial: https://ambermd.org/tutorials/basic/tutorial0/index.php
the molecule is alanine dipeptide.

I try to run the CP2K em.inp input file to perform the geometry 
optimization, changing the input file as needed to match the alanine 
dipeptide molecule, and I encounter this error:
Expecting %FORMAT. Not found! Abort reading of AMBER topology file! 
topology_amber.F:1327

I have not been able to elucidate what is causing this error and why the 
calculation won't run. I've attached what I believe to be all the necessary 
files for the information needed to assist.

Thank you to anyone who can assist me with this issue.

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