[CP2K-user] [CP2K:19616] Re: Error during AIMD simulation of ZrCu metallic glasss

[Vahiya Mitanshu]

Thank you for your response.
Now script is running fine.

On Thu, 30 Nov, 2023, 9:46 pm Marcella Iannuzzi, <marci.akira at gmail.com>
wrote:

> Hello Mitanshu Vahiya
>
> The error is triggered by
>   &PROPERTIES
>     &ATOMIC
>       ENERGY TRUE
>     &END ATOMIC
>   &END PROPERTIES
>
> Regards
> Marcella
>
> On Thursday, November 30, 2023 at 2:40:35 PM UTC+1 Vahiya Mitanshu wrote:
>
>> Hello cp2k users,
>> I'm working on AIMD simulation of 128 atoms of ZrCu system. Firstly i
>> optimized the structure by GEO_OPT(run_type). Then after i started the
>> MD(RUN_TYPE) run to generate the melt. But i'm getting error of CPASSERT
>> failed during this run. Could anyone provide hint what am i doing wrong. I
>> have attached the files for reference.
>> Thanking you,
>> Mitanshu Vahiya.
>
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