CPASSERT error in reftraj MD

[scott...@gmail.com]

Dear CP2K user,

I am trying to run single point calculation based on my input trajectory using reftraj function but having error that cannot fix it.

CPASSERT failed motion/integrator.F:1546

It seems the error triggered from MOTION / REFTRAJ section but I cannot spot any input error. (May be i did some error that I don't know !)

Hopefully I can get some advices.

Rgds

Alfred

[Krack Matthias (PSI)]

Hi Alfred

 

Your xyz file is invalid, because there are 28 atoms promised per frame, but only 18 are specified.

 

HTH

 

Matthias

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[scott...@gmail.com]

Hi Matthias,

Thank you very much !! 

my calculation is running now.

Rgds

Alfred