[CP2K-user] [CP2K:17213] CPASSERT error in reftraj MD

[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

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "scott... at gmail.com" <scottkit85 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 22 June 2022 at 16:27
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17208] CPASSERT error in reftraj MD

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

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