CPASSERT failed motion/thermostat/thermostat_utils.F:1846

[Hemanth Haridas]

Dear all,

I am trying to run an AIMD run with a poly-oxo anion and water in CP2K, and I get a "CPASSERT failed motion/thermostat/thermostat_utils.F:1846" error immediately after the first SCF cycle. Any suggestions on how to fix this would be highly appreciated. 

Note: I was able to run the a slightly different system (same atoms, but a different connectivity in the poly-oxo anion) successfully before.

Thanks,

Hemanth

[Jürg Hutter]

Hi

most likely --- your thermostat region definitions is no longer aligned with your molecule definitions.

regards
JH

________________________________________
From: 'Hemanth Haridas' via cp2k <cp...@googlegroups.com>
Sent: Saturday, September 20, 2025 2:44 AM
To: cp2k
Subject: [CP2K:21842] CPASSERT failed motion/thermostat/thermostat_utils.F:1846

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