CPASSERT error in reftraj MD

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Jun 22, 2022, 10:26:50 AM6/22/22

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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

single-point.in1

sample.xyz

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Jun 22, 2022, 4:06:09 PM6/22/22

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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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Jun 22, 2022, 9:56:43 PM6/22/22

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Hi Matthias,

Thank you very much !!

my calculation is running now.

Rgds

Alfred

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